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QPromaQ
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Docking_project

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QPromaQ commited on Apr 23

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a3e038d

verified ·

1 Parent(s): f47c136

Delete benchmarks

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Files changed (10) hide show

benchmarks/experimental_affinity.csv +0 -230
benchmarks/experimental_affinity_normalized.csv +0 -230
benchmarks/experimental_metadata.csv +0 -4
benchmarks/mdm2_demo_metadata.json +0 -18
benchmarks/mdm2_validation_metadata.json +0 -17
benchmarks/prelim_oracles/oracle_abl1.csv +0 -3
benchmarks/prelim_oracles/oracle_egfr.csv +0 -3
benchmarks/prelim_oracles/oracle_mapk14.csv +0 -3
benchmarks/prelim_oracles/oracle_mdm2.csv +0 -3
benchmarks/smoke_metadata.json +0 -7

benchmarks/experimental_affinity.csv DELETED Viewed

@@ -1,230 +0,0 @@
-ligand_id,smiles,parent_reference_ligand,standard_type,standard_units,standard_value_median,pchembl_value_median,measurements,source
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-ref_nutlin3a_00001,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,ref_nutlin3a,IC50,nM,180.0,6.75,3,chembl
-ref_nutlin3a_00005,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,ref_nutlin3a,Ki,nM,154.2,6.83,2,chembl
-ref_ro5499252_00050,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5.0,8.3,1,chembl
-ref_ro5499252_00094,CC(C)(C)C[C@H]1N[C@@H](C(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_nutlin3a_00129,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1,ref_nutlin3a,IC50,nM,180.0,6.79,2,chembl
-ref_ro5499252_00120,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,2.4,8.62,1,chembl
-ref_ro5499252_00125,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC(C)(C)O)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00138,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@@]2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,3.6,8.44,2,chembl
-ref_ro5499252_00153,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CC(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,2,chembl
-ref_ro5499252_00158,CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,38.0,7.42,1,chembl
-ref_ro5499252_00164,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@](C)(O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_00165,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@](C)(O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl
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-ref_ro5499252_00224,CN1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00234,COCCOCCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,32.4,7.49,1,chembl
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-ref_ro5499252_00246,CN1CCC(CNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,1000.0,,2,chembl
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-ref_ro5499252_00251,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,39.0,7.41,1,chembl
-ref_ro5499252_00255,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CN(CCO)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_00267,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](C[C@H](C)C(F)(F)F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5.4,8.29,2,chembl
-ref_ro5499252_00268,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](C[C@@H](C)C(F)(F)F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5.4,8.29,2,chembl
-ref_ro5499252_00269,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_00270,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC2CCC(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00273,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H]2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00275,CN1CCC(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,32.4,7.49,1,chembl
-ref_ro5499252_00279,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)CN)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00280,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)C(C)(C)N)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00295,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,3.0,8.52,1,chembl
-ref_ro5499252_00296,CN1CCN(CCCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00297,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCN(CCF)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00298,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCN(CCO)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,500.0,,1,chembl
-ref_ro5499252_00300,CC(C)(C)C[C@@H]1N[C@H](C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,4000.0,5.4,1,chembl
-ref_ro5499252_00302,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,3.0,8.52,1,chembl
-ref_ro5499252_00303,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_00304,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,15.350000000000001,7.85,2,chembl
-ref_ro5499252_00306,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,280.0,6.55,3,chembl
-ref_ro5499252_00307,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_00308,CN1CC[C@@H](NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)[C@@H](F)C1,ref_ro5499252,IC50,nM,1000.0,,1,chembl
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-ref_ro5499252_00376,CCCCNC(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_00377,CC(C)(C)C[C@H]1N[C@@H](C(=O)N[C@@H]2CCN(CCF)C[C@@H]2F)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00378,CC(C)N1CCN(CCCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_00387,CC(C)C[C@H](N)C(=O)OC1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_00391,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(F)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1587.5,6.76,2,chembl
-ref_ro5499252_00395,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(F)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,186.415,6.56,4,chembl
-ref_ro5499252_00397,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)ccc12,ref_ro5499252,IC50,nM,3000.0,6.515000000000001,5,chembl
-ref_ro5499252_00410,NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,12.0,7.92,1,chembl
-ref_ro5499252_00416,CC[C@H](C)[C@H](N)C(=O)OC1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00465,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@@H](N)Cc3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00483,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,284.74,6.51,4,chembl
-ref_ro5499252_00484,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,147.9,6.86,4,chembl
-ref_ro5499252_00485,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,6.77,5,chembl
-ref_ro5499252_00558,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCNS(C)(=O)=O)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00560,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_00598,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCNS(C)(=O)=O)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00608,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H]2CC[C@H](N)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00642,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_00651,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00665,O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](CC2CCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_00708,CC1(C)CCC2(CC1)N[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21,ref_ro5499252,IC50,nM,2.4,8.62,1,chembl
-ref_ro5499252_00725,O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,6.95,8.19,2,chembl
-ref_ro5499252_00726,CNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,2.7,8.57,1,chembl
-ref_ro5499252_00737,CNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00739,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,178.01,6.59,4,chembl
-ref_ro5045331_00167,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNCC1,ref_ro5045331,IC50,nM,30.0,7.52,1,chembl
-ref_ro5499252_00755,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H]2CC[C@H](NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00760,CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,Ki,nM,86.0,7.07,4,chembl
-ref_ro5499252_00765,CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1,ref_ro5499252,Ki,nM,170.0,6.77,1,chembl
-ref_ro5499252_00766,CC(C)(C)C[C@H]1N[C@@H](C(N)=O)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00775,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,2.2,8.66,1,chembl
-ref_ro5045331_00174,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCCCC1,ref_ro5045331,IC50,nM,209.0,6.68,1,chembl
-ref_ro5499252_00792,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,4.0,8.4,1,chembl
-ref_nutlin3a_00777,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(=O)CCCNC(=O)CCCC(=O)N(CC#N)S(=O)(=O)c3ccccc3)CC2)c(OC(C)C)c1,ref_nutlin3a,Kd,nM,570.0,6.24,1,chembl
-ref_ro5045331_00186,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C(C)=O)CC1,ref_ro5045331,IC50,nM,23.0,7.64,1,chembl
-ref_ro5499252_00811,CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,1.0,,1,chembl
-ref_ro5499252_00814,CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1,ref_ro5499252,Ki,nM,44.0,7.36,1,chembl
-ref_ro5499252_00831,CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00838,NS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,256.0,6.59,1,chembl
-ref_ro5499252_00839,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(N)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00841,CS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,29.0,7.54,1,chembl
-ref_ro5499252_00842,O=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,2.5,8.6,1,chembl
-ref_ro5499252_00844,O=C(NC1CCC(O)CC1)[C@@H]1N[C@@H](c2ccccc2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,500.0,,1,chembl
-ref_ro5045331_00203,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1,ref_ro5045331,IC50,nM,52.0,7.28,1,chembl
-ref_ro5499252_00856,CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00860,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00861,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC(C)(O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00863,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,13.0,7.89,1,chembl
-ref_ro5499252_00864,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,142.37,6.73,4,chembl
-ref_ro5499252_00866,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_nutlin3a_00861,CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1,ref_nutlin3a,IC50,nM,140.0,6.85,3,chembl
-ref_nutlin3a_00866,CCOc1cc(OC)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1,ref_nutlin3a,IC50,nM,120.0,6.925,2,chembl
-ref_nutlin3a_00879,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c(OC(C)C)c1,ref_nutlin3a,IC50,nM,90.0,7.05,1,chembl
-ref_ro5045331_00224,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1,ref_ro5045331,IC50,nM,26.0,7.58,1,chembl
-ref_ro5499252_00894,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00899,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,Ki,nM,15.4,7.81,1,chembl
-ref_ro5499252_00902,CC(C)(C)C[C@H]1N[C@@H](C(=O)N[C@H]2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00906,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC(=O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00924,O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](C=C2CCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_00925,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC2CC(O)C(O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,2,chembl
-ref_ro5499252_00927,CC(O)C(O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,IC50,nM,2000.0,,2,chembl
-ref_ro5499252_00932,O=C(O)c1cccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c1,ref_ro5499252,IC50,nM,54.4,8.06,2,chembl
-ref_ro5499252_00937,CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00942,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CNC(C)(C)C)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,2000.0,,1,chembl
-ref_ro5499252_00944,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,Ki,nM,11.8,7.93,4,chembl
-ref_ro5499252_00948,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,104.0,6.98,1,chembl
-ref_ro5499252_00950,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,Ki,nM,13.3,7.88,3,chembl
-ref_ro5499252_00961,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_00978,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)C=O)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00979,O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1F,ref_ro5499252,Ki,nM,1.0,,1,chembl
-ref_ro5499252_00981,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5045331_00272,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCCC2)CC1,ref_ro5045331,IC50,nM,14.0,7.85,1,chembl
-ref_ro5045331_00273,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(F)(F)F)CC1,ref_ro5045331,IC50,nM,22.0,7.66,1,chembl
-ref_ro5499252_00994,CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_00997,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC2CCC(O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,6500.0,,2,chembl
-ref_ro5499252_00999,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(NS(=O)(=O)C(F)(F)F)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01005,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(F)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01013,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](Cc2ccccc2)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01015,CCCN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_01022,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01024,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCNCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01031,CC(C)(C)C[C@H]1N[C@@H](C(=O)N2CCN(C(=O)C3CC3)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5045331_00291,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNC(C)=O)CC1,ref_ro5045331,IC50,nM,33.0,7.48,1,chembl
-ref_ro5499252_01040,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01048,CN1CCN(CCCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01053,CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,48.1,7.495,3,chembl
-ref_ro5499252_01056,CC(C)(C)C[C@H]1N[C@@H](CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01064,O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(F)c1,ref_ro5499252,Ki,nM,1.2,8.92,1,chembl
-ref_ro5045331_00309,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,ref_ro5045331,IC50,nM,18.0,7.75,4,chembl
-ref_ro5045331_00310,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,ref_ro5045331,IC50,nM,18.0,7.75,1,chembl
-ref_ro5499252_01078,CNC(=O)[C@@H]1NC2(CCNCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_01081,CNC(=O)[C@@H]1NC2(CCNCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,6000.0,,2,chembl
-ref_ro5499252_01088,CC(C)(C)C[C@H]1N[C@@H](C(=O)N2CCNCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01090,CC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_01092,CN1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01101,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CC[C@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5045331_00321,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNS(C)(=O)=O)CC1,ref_ro5045331,IC50,nM,46.0,7.34,1,chembl
-ref_ro5499252_01104,O=C(NC1CCC(O)CC1)[C@@H]1NC[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_01121,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_01124,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(C(=O)CO)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01129,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN2CCCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,2000.0,,1,chembl
-ref_ro5045331_00341,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](N)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,ref_ro5045331,Ki,nM,1.8,8.74,1,chembl
-ref_ro5499252_01134,CC1(C)N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,201.0,6.7,1,chembl
-ref_ro5499252_01135,CNC(=O)[C@@H]1NC2(CCN(C)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,3500.0,,2,chembl
-ref_ro5499252_01136,CNC(=O)[C@@H]1NC2(CCN(C)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01146,O=C(O)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,54.95,8.0,2,chembl
-ref_ro5499252_01152,CS(=O)(=O)NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,282.5,7.19,2,chembl
-ref_nutlin3a_01229,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)NO)CC1,ref_nutlin3a,Ki,nM,57.0,7.24,1,chembl
-ref_ro5499252_01161,CNC[C@@H](O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1ccc(F)c(Cl)c1,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01174,CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,23.0,7.64,1,chembl
-ref_ro5499252_01178,CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01180,CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,1555.0,5.68,2,chembl
-ref_ro5499252_01193,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)[C@H](O)CO)[C@H](Cc2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01194,CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(F)c(F)cc32)[C@H]1CC(C)(C)C,ref_ro5499252,IC50,nM,6500.0,,2,chembl
-ref_ro5499252_01195,CN1[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(F)c(F)cc32)[C@H]1CC(C)(C)C,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_01196,CN(C)C[C@@H](O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1ccc(F)c(Cl)c1,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01197,CS(=O)(=O)CCNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_01203,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01210,CN(C)CC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_01211,CN(CC[C@H](O)CO)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01222,CC1(O)CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_01231,O=C(O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,500.0,,1,chembl
-ref_ro5499252_01234,O=C(O)CCCNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,54.7,8.03,2,chembl
-ref_ro5499252_01244,CCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01245,CN(C)CCC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl
-ref_ro5499252_01252,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,41.8,7.38,1,chembl
-ref_ro5499252_01257,CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,583.5,6.78,2,chembl
-ref_ro5499252_01264,CC(=O)N1CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1,ref_ro5499252,IC50,nM,58.45,7.77,2,chembl
-ref_ro5499252_01265,O=C(O)C1CCC(CNC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_01266,O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,67.0,7.17,1,chembl
-ref_ro5499252_01267,O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,1238.0,5.91,1,chembl
-ref_ro5499252_01272,CC(C)(CCO)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl
-ref_ro5499252_01274,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,15.6,7.81,1,chembl
-ref_ro5499252_01275,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_01283,O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,30.0,7.52,1,chembl
-ref_ro5499252_01284,O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](CC2CCCC2)[C@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,3000.0,,1,chembl
-ref_ro5499252_01285,CCCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01286,CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5499252_01287,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)COC(=O)CC(=O)O)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl
-ref_ro5045331_00462,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,ref_ro5045331,IC50,nM,232.0,6.63,1,chembl
-ref_ro5499252_01291,O=C(O)C1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_01292,O=C(NC1CCS(=O)(=O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,4.5,8.35,1,chembl
-ref_ro5499252_01293,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,100.0,,1,chembl
-ref_ro5499252_01294,O=C(NC12CC(C(=O)O)(C1)C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,1.0,,1,chembl
-ref_ro5499252_01295,O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,1.0,,1,chembl
-ref_ro5045331_00530,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,ref_ro5045331,IC50,nM,2163.0,5.67,1,chembl
-ref_ro5045331_00694,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCC(=O)NO,ref_ro5045331,Ki,nM,330.0,6.48,1,chembl
-ref_ro5045331_00721,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NO)CC1,ref_ro5045331,Ki,nM,70.0,7.16,1,chembl
-ref_ro5045331_00723,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCCC(=O)NO,ref_ro5045331,Ki,nM,340.0,6.47,1,chembl
-ref_ro5045331_00726,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCC(=O)NO,ref_ro5045331,Ki,nM,280.0,6.55,1,chembl
-ref_ro5045331_00732,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCC(=O)NO,ref_ro5045331,Ki,nM,320.0,6.5,1,chembl
-ref_ro5045331_00875,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,170.0,6.77,1,chembl
-ref_ro5045331_00897,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,110.0,6.96,1,chembl
-ref_ro5045331_00899,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,60.0,7.22,1,chembl
-ref_ro5045331_00902,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,290.0,6.54,1,chembl
-ref_ro5045331_00903,CCOc1cc(C(C)(C)C)ccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,10890.0,4.96,1,chembl
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-ref_ro5499252_00362,CC(=O)OC(C)(C)C(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00367,CC(C)[C@@H](N)C(=O)OC1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00368,CC(C)[C@H](N)C(=O)OC1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_00375,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCN(C3CC3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_00376,CCCCNC(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1,ref_ro5499252,IC50,nM,100.0,,1,chembl,,
-ref_ro5499252_00377,CC(C)(C)C[C@H]1N[C@@H](C(=O)N[C@@H]2CCN(CCF)C[C@@H]2F)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00378,CC(C)N1CCN(CCCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_00387,CC(C)C[C@H](N)C(=O)OC1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_00391,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(F)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1587.5,6.76,2,chembl,-0.7399888062463406,0.42352941176470577
-ref_ro5499252_00395,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(F)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,186.415,6.56,4,chembl,-0.9701072764814831,0.37647058823529395
-ref_ro5499252_00397,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)ccc12,ref_ro5499252,IC50,nM,3000.0,6.515000000000001,5,chembl,-1.0218839322843891,0.36588235294117655
-ref_ro5499252_00410,NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,12.0,7.92,1,chembl,0.5946983211174852,0.696470588235294
-ref_ro5499252_00416,CC[C@H](C)[C@H](N)C(=O)OC1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00465,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@@H](N)Cc3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00483,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,284.74,6.51,4,chembl,-1.0276368940402685,0.36470588235294105
-ref_ro5499252_00484,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,147.9,6.86,4,chembl,-0.6249295711287688,0.44705882352941173
-ref_ro5499252_00485,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,6.77,5,chembl,-0.7284828827345837,0.42588235294117627
-ref_ro5499252_00558,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCNS(C)(=O)=O)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00560,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_00598,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCNS(C)(=O)=O)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00608,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H]2CC[C@H](N)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00642,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_00651,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00665,O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](CC2CCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_00708,CC1(C)CCC2(CC1)N[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21,ref_ro5499252,IC50,nM,2.4,8.62,1,chembl,1.4001129669404826,0.861176470588235
-ref_ro5499252_00725,O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,6.95,8.19,2,chembl,0.9053582559349269,0.7599999999999998
-ref_ro5499252_00726,CNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,2.7,8.57,1,chembl,1.3425833493816983,0.8494117647058822
-ref_ro5499252_00737,CNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00739,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,178.01,6.59,4,chembl,-0.9355895059462115,0.3835294117647058
-ref_ro5045331_00167,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNCC1,ref_ro5045331,IC50,nM,30.0,7.52,1,chembl,0.13446138064720015,0.6023529411764704
-ref_ro5499252_00755,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H]2CC[C@H](NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00760,CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,Ki,nM,86.0,7.07,4,chembl,-0.3833051773818693,0.4964705882352941
-ref_ro5499252_00765,CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccc(F)c(Cl)c1,ref_ro5499252,Ki,nM,170.0,6.77,1,chembl,-0.7284828827345837,0.42588235294117627
-ref_ro5499252_00766,CC(C)(C)C[C@H]1N[C@@H](C(N)=O)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00775,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,2.2,8.66,1,chembl,1.4461366609875121,0.8705882352941176
-ref_ro5045331_00174,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCCCC1,ref_ro5045331,IC50,nM,209.0,6.68,1,chembl,-0.8320361943403976,0.404705882352941
-ref_ro5499252_00792,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,4.0,8.4,1,chembl,1.1469826496818274,0.8094117647058823
-ref_nutlin3a_00777,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(=O)CCCNC(=O)CCCC(=O)N(CC#N)S(=O)(=O)c3ccccc3)CC2)c(OC(C)C)c1,ref_nutlin3a,Kd,nM,570.0,6.24,1,chembl,-1.3382968288577102,0.30117647058823527
-ref_ro5045331_00186,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C(C)=O)CC1,ref_ro5045331,IC50,nM,23.0,7.64,1,chembl,0.2725324627882857,0.6305882352941174
-ref_ro5499252_00811,CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,1.0,,1,chembl,,
-ref_ro5499252_00814,CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cc(F)cc(Cl)c1,ref_ro5499252,Ki,nM,44.0,7.36,1,chembl,-0.04963339554091288,0.5647058823529412
-ref_ro5499252_00831,CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00838,NS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,256.0,6.59,1,chembl,-0.9355895059462115,0.3835294117647058
-ref_ro5499252_00839,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(N)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00841,CS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,29.0,7.54,1,chembl,0.15747322767071492,0.6070588235294117
-ref_ro5499252_00842,O=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,Ki,nM,2.5,8.6,1,chembl,1.377101119916969,0.8564705882352939
-ref_ro5499252_00844,O=C(NC1CCC(O)CC1)[C@@H]1N[C@@H](c2ccccc2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,500.0,,1,chembl,,
-ref_ro5045331_00203,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1,ref_ro5045331,IC50,nM,52.0,7.28,1,chembl,-0.14168078363496991,0.5458823529411764
-ref_ro5499252_00856,CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00860,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00861,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC(C)(O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00863,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,13.0,7.89,1,chembl,0.5601805505822136,0.6894117647058822
-ref_ro5499252_00864,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,142.37,6.73,4,chembl,-0.7745065767816112,0.41647058823529415
-ref_ro5499252_00866,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_nutlin3a_00861,CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1,ref_nutlin3a,IC50,nM,140.0,6.85,3,chembl,-0.6364354946405266,0.444705882352941
-ref_nutlin3a_00866,CCOc1cc(OC)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1,ref_nutlin3a,IC50,nM,120.0,6.925,2,chembl,-0.5501410683023481,0.46235294117647047
-ref_nutlin3a_00879,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c(OC(C)C)c1,ref_nutlin3a,IC50,nM,90.0,7.05,1,chembl,-0.4063170244053841,0.4917647058823528
-ref_ro5045331_00224,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1,ref_ro5045331,IC50,nM,26.0,7.58,1,chembl,0.20349692171774342,0.616470588235294
-ref_ro5499252_00894,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00899,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,Ki,nM,15.4,7.81,1,chembl,0.4681331624881566,0.6705882352941174
-ref_ro5499252_00902,CC(C)(C)C[C@H]1N[C@@H](C(=O)N[C@H]2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00906,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC(=O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00924,O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](C=C2CCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_00925,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC2CC(O)C(O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,2,chembl,,
-ref_ro5499252_00927,CC(O)C(O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,IC50,nM,2000.0,,2,chembl,,
-ref_ro5499252_00932,O=C(O)c1cccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c1,ref_ro5499252,IC50,nM,54.4,8.06,2,chembl,0.7557812502820855,0.7294117647058823
-ref_ro5499252_00937,CC(C)CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00942,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CNC(C)(C)C)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,2000.0,,1,chembl,,
-ref_ro5499252_00944,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,Ki,nM,11.8,7.93,4,chembl,0.6062042446292422,0.6988235294117645
-ref_ro5499252_00948,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,104.0,6.98,1,chembl,-0.48685848898768325,0.4752941176470588
-ref_ro5499252_00950,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,Ki,nM,13.3,7.88,3,chembl,0.5486746270704568,0.6870588235294116
-ref_ro5499252_00961,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_00978,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)C=O)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00979,O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1F,ref_ro5499252,Ki,nM,1.0,,1,chembl,,
-ref_ro5499252_00981,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5045331_00272,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCCC2)CC1,ref_ro5045331,IC50,nM,14.0,7.85,1,chembl,0.5141568565351851,0.6799999999999998
-ref_ro5045331_00273,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(F)(F)F)CC1,ref_ro5045331,IC50,nM,22.0,7.66,1,chembl,0.29554430981180047,0.6352941176470588
-ref_ro5499252_00994,CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_00997,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCC2CCC(O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,6500.0,,2,chembl,,
-ref_ro5499252_00999,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(NS(=O)(=O)C(F)(F)F)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01005,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(F)ccc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01013,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](Cc2ccccc2)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01015,CCCN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_01022,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01024,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCNCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01031,CC(C)(C)C[C@H]1N[C@@H](C(=O)N2CCN(C(=O)C3CC3)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5045331_00291,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNC(C)=O)CC1,ref_ro5045331,IC50,nM,33.0,7.48,1,chembl,0.08843768660017265,0.5929411764705882
-ref_ro5499252_01040,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01048,CN1CCN(CCCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01053,CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,48.1,7.495,3,chembl,0.10569657186780797,0.596470588235294
-ref_ro5499252_01056,CC(C)(C)C[C@H]1N[C@@H](CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01064,O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(F)c1,ref_ro5499252,Ki,nM,1.2,8.92,1,chembl,1.7452906722931971,0.9317647058823527
-ref_ro5045331_00309,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,ref_ro5045331,IC50,nM,18.0,7.75,4,chembl,0.39909762141761435,0.656470588235294
-ref_ro5045331_00310,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,ref_ro5045331,IC50,nM,18.0,7.75,1,chembl,0.39909762141761435,0.656470588235294
-ref_ro5499252_01078,CNC(=O)[C@@H]1NC2(CCNCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_01081,CNC(=O)[C@@H]1NC2(CCNCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,6000.0,,2,chembl,,
-ref_ro5499252_01088,CC(C)(C)C[C@H]1N[C@@H](C(=O)N2CCNCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01090,CC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_01092,CN1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01101,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CC[C@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5045331_00321,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNS(C)(=O)=O)CC1,ref_ro5045331,IC50,nM,46.0,7.34,1,chembl,-0.07264524256442764,0.5599999999999998
-ref_ro5499252_01104,O=C(NC1CCC(O)CC1)[C@@H]1NC[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_01121,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_01124,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(C(=O)CO)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01129,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN2CCCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,2000.0,,1,chembl,,
-ref_ro5045331_00341,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](N)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,ref_ro5045331,Ki,nM,1.8,8.74,1,chembl,1.5381840490815692,0.8894117647058822
-ref_ro5499252_01134,CC1(C)N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,201.0,6.7,1,chembl,-0.8090243473168828,0.4094117647058823
-ref_ro5499252_01135,CNC(=O)[C@@H]1NC2(CCN(C)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,3500.0,,2,chembl,,
-ref_ro5499252_01136,CNC(=O)[C@@H]1NC2(CCN(C)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01146,O=C(O)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1,ref_ro5499252,IC50,nM,54.95,8.0,2,chembl,0.6867457092115423,0.7152941176470586
-ref_ro5499252_01152,CS(=O)(=O)NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,282.5,7.19,2,chembl,-0.2452340952407838,0.5247058823529411
-ref_nutlin3a_01229,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)NO)CC1,ref_nutlin3a,Ki,nM,57.0,7.24,1,chembl,-0.1877044776819984,0.536470588235294
-ref_ro5499252_01161,CNC[C@@H](O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1ccc(F)c(Cl)c1,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01174,CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,Ki,nM,23.0,7.64,1,chembl,0.2725324627882857,0.6305882352941174
-ref_ro5499252_01178,CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01180,CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,1555.0,5.68,2,chembl,-1.9826285455161092,0.16941176470588226
-ref_ro5499252_01193,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)[C@H](O)CO)[C@H](Cc2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01194,CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(F)c(F)cc32)[C@H]1CC(C)(C)C,ref_ro5499252,IC50,nM,6500.0,,2,chembl,,
-ref_ro5499252_01195,CN1[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(F)c(F)cc32)[C@H]1CC(C)(C)C,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_01196,CN(C)C[C@@H](O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1ccc(F)c(Cl)c1,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01197,CS(=O)(=O)CCNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,100.0,,1,chembl,,
-ref_ro5499252_01203,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01210,CN(C)CC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_01211,CN(CC[C@H](O)CO)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01222,CC1(O)CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1,ref_ro5499252,IC50,nM,100.0,,1,chembl,,
-ref_ro5499252_01231,O=C(O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,500.0,,1,chembl,,
-ref_ro5499252_01234,O=C(O)CCCNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,54.7,8.03,2,chembl,0.7212634797468129,0.7223529411764703
-ref_ro5499252_01244,CCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
-ref_ro5499252_01245,CN(C)CCC(=O)N1CCN(C(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1,ref_ro5499252,IC50,nM,10000.0,,1,chembl,,
-ref_ro5499252_01252,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,41.8,7.38,1,chembl,-0.026621548517399136,0.5694117647058822
-ref_ro5499252_01257,CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,ref_ro5499252,IC50,nM,583.5,6.78,2,chembl,-0.7169769592228258,0.42823529411764705
-ref_ro5499252_01264,CC(=O)N1CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1,ref_ro5499252,IC50,nM,58.45,7.77,2,chembl,0.42210946844112807,0.661176470588235
-ref_ro5499252_01265,O=C(O)C1CCC(CNC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1,ref_ro5499252,IC50,nM,100.0,,1,chembl,,
-ref_ro5499252_01266,O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,67.0,7.17,1,chembl,-0.26824594226429854,0.5199999999999999
-ref_ro5499252_01267,O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,1238.0,5.91,1,chembl,-1.717992304745695,0.22352941176470587
-ref_ro5499252_01272,CC(C)(CCO)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,5000.0,,1,chembl,,
-ref_ro5499252_01274,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,15.6,7.81,1,chembl,0.4681331624881566,0.6705882352941174
-ref_ro5499252_01275,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,100.0,,1,chembl,,
-ref_ro5499252_01283,O=C(NCC[C@H](O)CO)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,30.0,7.52,1,chembl,0.13446138064720015,0.6023529411764704
-ref_ro5499252_01284,O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](CC2CCCC2)[C@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,3000.0,,1,chembl,,
-ref_ro5499252_01285,CCCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,ref_ro5499252,IC50,nM,1000.0,,1,chembl,,
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benchmarks/experimental_metadata.csv DELETED Viewed

@@ -1,4 +0,0 @@
-target_name,target_id,reference_id,pdb_id,ligand_comp_id,reference_smiles,reference_resolution,reference_title,ligand_count_before_dedup,dataset_build_date
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benchmarks/mdm2_demo_metadata.json DELETED Viewed

@@ -1,18 +0,0 @@
-{
-  "dataset_name": "mdm2_demo_public_like",
-  "target": {
-    "name": "MDM2",
-    "pdb_id": "1YCR",
-    "structure_file": "data/targets/mdm2_1ycr_excerpt.pdb",
-    "note": "Lightweight excerpt representation of the MDM2 binding domain used for local demo throughput.",
-    "download_attempted": true,
-    "download_succeeded": true,
-    "download_url": "https://files.rcsb.org/download/1YCR.pdb"
-  },
-  "ligand_source": {
-    "description": "MDM2-like small-molecule set inspired by public medicinal chemistry disclosures and benchmark-style ligands.",
-    "table": "data/ligands/mdm2_ligands_demo.csv"
-  },
-  "provenance": "Prepared for offline reproducible demo in this repository.",
-  "limitations": "This demo dataset is for workflow validation, not for production docking accuracy claims."
-}

benchmarks/mdm2_validation_metadata.json DELETED Viewed

@@ -1,17 +0,0 @@
-{
-  "dataset_name": "mdm2_validation_strict",
-  "target": {
-    "name": "MDM2",
-    "pdb_id": "1YCR",
-    "source_structure": "data/targets/mdm2_1ycr_excerpt.pdb",
-    "validation_structure": "data/targets/mdm2_1ycr_pocket_excerpt.pdb",
-    "preparation_note": "Validation structure is a pocket-focused excerpt extracted from the experimental 1YCR target to make strict backend validation computationally tractable."
-  },
-  "ligand_source": {
-    "table": "data/ligands/mdm2_ligands_validation_strict.csv",
-    "description": "MDM2-like ligands used for adaptive scheduling validation.",
-    "selection_note": "Subset chosen from demo table after strict real-rDock screening; ligands that exceeded hard timeout were excluded."
-  },
-  "strict_backend_requirement": true,
-  "no_fallback_allowed": true
-}

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benchmarks/smoke_metadata.json DELETED Viewed

@@ -1,7 +0,0 @@
-{
-  "dataset_name": "smoke_small",
-  "target": "synthetic small PDB for wiring validation",
-  "ligand_source": "hand-crafted toy ligands",
-  "purpose": "pipeline smoke test from target+ligands to ranking",
-  "notes": "Used for integration validation only."
-}