PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5jh7 | 2.25 | 2,016 | 6K9 | B | 503 | kd | = | 45 | nM | -7.346787 | MOAD | Kd=45.0nM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C | 730.916 | 2.7212 | 148.01 | 4 | 52 | 2 | 11 | 0.411902 |
5jh7 | 2.25 | 2,016 | 6K9 | D | 502 | kd | = | 45 | nM | -7.346787 | MOAD | Kd=45.0nM | Q6B856 | Tubulin beta-2B chain | C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C | 730.916 | 2.7212 | 148.01 | 4 | 52 | 2 | 11 | 0.411902 |
5jhb | 2.48 | 2,017 | 6K5 | A | 1201 | kd | = | 873 | nM | -6.058986 | MOAD | Kd=873.0nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CC(CO)(CCl)C3)n2)cn1 | 459.86 | 1.4087 | 113.52 | 5 | 31 | 2 | 9 | 0.640342 |
5ji0 | 1.98 | 2,017 | 9CR | A | 501 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
5ji0 | 1.98 | 2,017 | BRL | D | 501 | kd | = | 0.145 | nM | -9.838632 | BindingDB | EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | 357.435 | 2.4909 | 71.53 | 7 | 25 | 1 | 6 | 0.820855 |
5ji6 | 2.15 | 2,016 | 6KN | A | 504 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | P50579 | Methionine aminopeptidase 2 | Cc1cnccc1-c1cc(C(F)(F)F)cc2[nH]ncc12 | 277.249 | 3.95212 | 41.57 | 1 | 20 | 1 | 2 | 0.731309 |
5ji8 | 1.42 | 2,016 | 6KT | A | 301 | kd | = | 23.4 | uM | -4.630784 | MOAD | Kd=23.4uM | Q9H8M2 | Bromodomain-containing protein 9 | NC(=O)c1ccc2nc(N)sc2c1 | 193.231 | 0.9774 | 82 | 1 | 13 | 2 | 4 | 0.707736 |
5jic | 1.4 | 2,016 | N7E | A | 303 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | Q2FWC7 | Type II pantothenate kinase | COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])[O-] | 396.377 | -1.342 | 160.08 | 14 | 26 | 3 | 8 | 0.240104 |
5jix | 1.47 | 2,017 | 6J7 | A | 511 | ec50 | = | 58 | nM | -7.236572 | BindingDB | EC50=58nM | Q13237 | cGMP-dependent protein kinase 2 | Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 423.096 | -1.3936 | 177.64 | 1 | 24 | 3 | 11 | 0.365306 |
5jjm | 2.15 | 2,017 | DHT | A | 1001 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
5jjm | 2.15 | 2,017 | DHT | B | 1001 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
5jjm | 2.15 | 2,017 | DHT | C | 1001 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
5jjm | 2.15 | 2,017 | DHT | D | 1001 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
5jjr | 1.99 | 2,016 | 68E | A | 1004 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | Q6YMS4 | Genome polyprotein | COc1cc(C)c(C(=O)NS(=O)(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1 | 492.578 | 3.74282 | 105.59 | 5 | 34 | 2 | 7 | 0.41135 |
5jjs | 1.65 | 2,016 | 6L2 | A | 1004 | ic50 | = | 0.048 | uM | -7.318759 | MOAD | ic50=0.048uM | Q6YMS4 | Genome polyprotein | COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)[C@@H]1CCC[C@@H](OC)C1 | 493.603 | 2.7933 | 111.16 | 7 | 33 | 2 | 8 | 0.570748 |
5jkg | 2.352 | 2,016 | 6LF | A | 801 | ic50 | < | 6.4 | nM | -8.19382 | MOAD | ic50<6.4nM | P22455 | Fibroblast growth factor receptor 4 | C[C@@H](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl | 444.322 | 4.7639 | 88.85 | 7 | 30 | 2 | 6 | 0.429058 |
5jkv | 2.75 | 2,017 | ASD | A | 602 | ki | = | 20 | nM | -7.69897 | BindingDB | IC50=300nM,Ki=20nM | P11511 | Aromatase | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 286.415 | 4.0874 | 34.14 | 0 | 21 | 0 | 2 | 0.671938 |
5jkw | 3.0 | 2,017 | TES | A | 601 | ki | = | 600 | nM | -6.221849 | BindingDB | Ki=600nM | P11511 | Aromatase | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
5jl6 | 3.0 | 2,017 | ASD | A | 601 | ki | = | 20 | nM | -7.69897 | BindingDB | IC50=300nM,Ki=20nM | P11511 | Aromatase | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 286.415 | 4.0874 | 34.14 | 0 | 21 | 0 | 2 | 0.671938 |
5jl7 | 3.1 | 2,017 | ASD | A | 601 | ki | = | 20 | nM | -7.69897 | BindingDB | IC50=300nM,Ki=20nM | P11511 | Aromatase | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 286.415 | 4.0874 | 34.14 | 0 | 21 | 0 | 2 | 0.671938 |
5jl9 | 3.1 | 2,017 | ASD | A | 601 | ki | = | 20 | nM | -7.69897 | BindingDB | IC50=300nM,Ki=20nM | P11511 | Aromatase | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 286.415 | 4.0874 | 34.14 | 0 | 21 | 0 | 2 | 0.671938 |
5jmp | 1.7 | 2,016 | LC7 | A | 501 | ic50 | = | 0.067 | uM | -7.173925 | MOAD | ic50=0.067uM | Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | CN(O)C(=O)C[C@@H](CCCc1cccc(F)c1)CP(=O)([O-])[O-] | 331.28 | 0.916 | 103.73 | 8 | 22 | 1 | 5 | 0.433195 |
5jmp | 1.7 | 2,016 | LC7 | B | 502 | ic50 | = | 0.067 | uM | -7.173925 | MOAD | ic50=0.067uM | Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | CN(O)C(=O)C[C@@H](CCCc1cccc(F)c1)CP(=O)([O-])[O-] | 331.28 | 0.916 | 103.73 | 8 | 22 | 1 | 5 | 0.433195 |
5jmw | 1.55 | 2,016 | L50 | A | 501 | ic50 | = | 0.175 | uM | -6.756962 | MOAD | ic50=0.175uM | Q8IKG4,Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic,1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | Cc1ccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])cc1 | 327.317 | 1.08532 | 103.73 | 8 | 22 | 1 | 5 | 0.43707 |
5jmw | 1.55 | 2,016 | L50 | B | 501 | ic50 | = | 0.175 | uM | -6.756962 | MOAD | ic50=0.175uM | Q8IKG4,Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic,1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | Cc1ccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])cc1 | 327.317 | 1.08532 | 103.73 | 8 | 22 | 1 | 5 | 0.43707 |
5jmx | 1.44 | 2,017 | DZ5 | A | 304 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P04190 | Metallo-beta-lactamase type 2 | O=C([O-])/C(S)=C/c1ccc(F)cc1 | 197.21 | 0.8463 | 40.13 | 2 | 13 | 1 | 3 | 0.56359 |
5jmy | 2.0 | 2,016 | 6LD | A | 807 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P08473 | Neprilysin | C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-])C(=O)[O-] | 381.428 | 0.6871 | 109.36 | 10 | 28 | 1 | 5 | 0.651065 |
5jmy | 2.0 | 2,016 | 6LD | B | 807 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P08473 | Neprilysin | C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-])C(=O)[O-] | 381.428 | 0.6871 | 109.36 | 10 | 28 | 1 | 5 | 0.651065 |
5jmz | 1.9 | 2,017 | AYX | A | 303 | ki | = | 15 | nM | -7.823909 | BindingDB | Ki=15nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 | 336.329 | 1.8862 | 144.43 | 4 | 23 | 3 | 5 | 0.576402 |
5jn3 | 1.6 | 2,017 | WWZ | A | 304 | ki | = | 960 | nM | -6.017729 | BindingDB | Ki=960nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 | 309.322 | 2.1171 | 101.29 | 3 | 21 | 3 | 3 | 0.808984 |
5jn7 | 1.517 | 2,017 | 6LU | A | 302 | ki | = | 1,765 | nM | -5.753255 | BindingDB | Ki=1765nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)cc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 | 319.386 | 2.59484 | 101.29 | 3 | 22 | 3 | 3 | 0.810066 |
5jn8 | 1.85 | 2,017 | AZM | A | 701 | kd | = | 100 | nM | -7 | BindingDB | Ki=74nM,Kd=100nM,IC50=17.5nM | P22748 | Carbonic anhydrase 4 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
5jn8 | 1.85 | 2,017 | AZM | B | 701 | kd | = | 100 | nM | -7 | BindingDB | Ki=74nM,Kd=100nM,IC50=17.5nM | P22748 | Carbonic anhydrase 4 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
5jn8 | 1.85 | 2,017 | AZM | C | 701 | kd | = | 100 | nM | -7 | BindingDB | Ki=74nM,Kd=100nM,IC50=17.5nM | P22748 | Carbonic anhydrase 4 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
5jn8 | 1.85 | 2,017 | AZM | D | 701 | kd | = | 100 | nM | -7 | BindingDB | Ki=74nM,Kd=100nM,IC50=17.5nM | P22748 | Carbonic anhydrase 4 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
5jn9 | 2.1 | 2,017 | EZL | A | 302 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P22748 | Carbonic anhydrase 4 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5jn9 | 2.1 | 2,017 | EZL | B | 302 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P22748 | Carbonic anhydrase 4 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5jn9 | 2.1 | 2,017 | EZL | C | 302 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P22748 | Carbonic anhydrase 4 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5jn9 | 2.1 | 2,017 | EZL | D | 302 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P22748 | Carbonic anhydrase 4 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
5jna | 2.0 | 2,017 | TOR | A | 302 | ki | = | 4,900 | nM | -5.309804 | BindingDB | Ki=4900nM | P22748 | Carbonic anhydrase 4 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 339.366 | -0.3954 | 115.54 | 3 | 22 | 1 | 8 | 0.738617 |
5jna | 2.0 | 2,017 | TOR | B | 302 | ki | = | 4,900 | nM | -5.309804 | BindingDB | Ki=4900nM | P22748 | Carbonic anhydrase 4 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 339.366 | -0.3954 | 115.54 | 3 | 22 | 1 | 8 | 0.738617 |
5jna | 2.0 | 2,017 | TOR | C | 302 | ki | = | 4,900 | nM | -5.309804 | BindingDB | Ki=4900nM | P22748 | Carbonic anhydrase 4 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 339.366 | -0.3954 | 115.54 | 3 | 22 | 1 | 8 | 0.738617 |
5jna | 2.0 | 2,017 | TOR | D | 302 | ki | = | 4,900 | nM | -5.309804 | BindingDB | Ki=4900nM | P22748 | Carbonic anhydrase 4 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 339.366 | -0.3954 | 115.54 | 3 | 22 | 1 | 8 | 0.738617 |
5jnc | 2.0 | 2,017 | 6LH | A | 302 | ki | = | 8,600 | nM | -5.065502 | BindingDB | Ki=8600nM | P22748 | Carbonic anhydrase 4 | NS(=O)(=O)c1ccc(C[NH3+])cc1 | 187.244 | -0.9241 | 87.8 | 2 | 12 | 2 | 2 | 0.626587 |
5jnc | 2.0 | 2,017 | 6LH | B | 302 | ki | = | 8,600 | nM | -5.065502 | BindingDB | Ki=8600nM | P22748 | Carbonic anhydrase 4 | NS(=O)(=O)c1ccc(C[NH3+])cc1 | 187.244 | -0.9241 | 87.8 | 2 | 12 | 2 | 2 | 0.626587 |
5jnc | 2.0 | 2,017 | 6LH | C | 302 | ki | = | 8,600 | nM | -5.065502 | BindingDB | Ki=8600nM | P22748 | Carbonic anhydrase 4 | NS(=O)(=O)c1ccc(C[NH3+])cc1 | 187.244 | -0.9241 | 87.8 | 2 | 12 | 2 | 2 | 0.626587 |
5jnc | 2.0 | 2,017 | 6LH | D | 302 | ki | = | 8,600 | nM | -5.065502 | BindingDB | Ki=8600nM | P22748 | Carbonic anhydrase 4 | NS(=O)(=O)c1ccc(C[NH3+])cc1 | 187.244 | -0.9241 | 87.8 | 2 | 12 | 2 | 2 | 0.626587 |
5jnl | 1.6 | 2,016 | L54 | A | 501 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | Q8IKG4,Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic,1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | CN(O)C(=O)C[C@@H](CCCc1ccc(C(F)(F)F)cc1)CP(=O)([O-])[O-] | 381.287 | 1.7957 | 103.73 | 8 | 25 | 1 | 5 | 0.420119 |
5jnl | 1.6 | 2,016 | L54 | B | 501 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | Q8IKG4,Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic,1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | CN(O)C(=O)C[C@@H](CCCc1ccc(C(F)(F)F)cc1)CP(=O)([O-])[O-] | 381.287 | 1.7957 | 103.73 | 8 | 25 | 1 | 5 | 0.420119 |
5jnn | 2.3 | 2,016 | 6LM | A | 800 | ic50 | = | 4,504 | nM | -5.346402 | MOAD | ic50=4504.0nM | O80992 | Abscisic acid receptor PYL2 | C[C@H](/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)CC(=O)[O-] | 281.328 | 0.2079 | 86.66 | 4 | 20 | 1 | 5 | 0.744262 |
5jnw | 1.86 | 2,017 | 6LJ | A | 202 | ic50 | = | 0.46 | uM | -6.337242 | MOAD | ic50=0.46uM | P11064 | Low molecular weight phosphotyrosine protein phosphatase | N#Cc1ccccc1-c1cc(NCCC[NH+]2CCCCC2)c2ccccc2n1 | 371.508 | 3.64428 | 53.15 | 6 | 28 | 2 | 3 | 0.650583 |
5jo0 | 1.8 | 2,016 | L56 | A | 501 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | Cc1cccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])c1 | 327.317 | 1.08532 | 103.73 | 8 | 22 | 1 | 5 | 0.43707 |
5jo0 | 1.8 | 2,016 | L56 | B | 501 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | Q8IKG4 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic | Cc1cccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])c1 | 327.317 | 1.08532 | 103.73 | 8 | 22 | 1 | 5 | 0.43707 |
5jog | 2.46 | 2,016 | 6LT | A | 302 | ic50 | = | 0.0058 | uM | -8.236572 | MOAD | ic50=0.0058uM | Q92905 | COP9 signalosome complex subunit 5 | CC(C)n1nc(C(F)F)cc1C(=O)Nc1ccc([C@H]2[C@@H](O)CCCc3cncn32)c(-c2ccccc2)c1 | 505.569 | 5.804 | 84.97 | 6 | 37 | 2 | 6 | 0.346689 |
5joh | 1.99 | 2,016 | 6M3 | A | 302 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | Q92905 | COP9 signalosome complex subunit 5 | N#Cc1ccc([C@H]2[C@@H](O)CCCc3cncn32)c(-c2ccccc2Cl)c1 | 363.848 | 4.36178 | 61.84 | 2 | 26 | 1 | 4 | 0.735296 |
5jox | 1.8 | 2,016 | EDG | A | 601 | kd | = | 35 | uM | -4.455932 | MOAD | Kd=35.0uM | A7LXT8 | Non-reducing end alpha-L-arabinofuranosidase BoGH43A | OC[C@@H]1[NH2+]C[C@H](O)[C@H]1O | 134.155 | -3.3539 | 77.3 | 1 | 9 | 4 | 3 | 0.302422 |
5jox | 1.8 | 2,016 | EDG | B | 601 | kd | = | 35 | uM | -4.455932 | MOAD | Kd=35.0uM | A7LXT8 | Non-reducing end alpha-L-arabinofuranosidase BoGH43A | OC[C@@H]1[NH2+]C[C@H](O)[C@H]1O | 134.155 | -3.3539 | 77.3 | 1 | 9 | 4 | 3 | 0.302422 |
5jq1 | 1.83 | 2,017 | ZPF | A | 1004 | kd | = | 7,180 | nM | -5.143876 | BindingDB | Kd=7180nM | P07306,P07306 | Asialoglycoprotein receptor 1,Asialoglycoprotein receptor 1 | CC(=O)N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O | 233.22 | -2.6695 | 108.25 | 2 | 16 | 4 | 6 | 0.414092 |
5jq1 | 1.83 | 2,017 | ZPF | B | 1003 | kd | = | 7,180 | nM | -5.143876 | BindingDB | Kd=7180nM | P07306,P07306 | Asialoglycoprotein receptor 1,Asialoglycoprotein receptor 1 | CC(=O)N[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O | 233.22 | -2.6695 | 108.25 | 2 | 16 | 4 | 6 | 0.414092 |
5jq2 | 2.0 | 2,016 | 140 | A | 502 | kd | = | 82 | nM | -7.086186 | BindingDB | Kd=82nM | P14779 | P450 BM3 L407C heme domain mutant | CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] | 312.474 | 3.3338 | 69.23 | 16 | 22 | 1 | 3 | 0.444402 |
5jq2 | 2.0 | 2,016 | 140 | B | 502 | kd | = | 82 | nM | -7.086186 | BindingDB | Kd=82nM | P14779 | P450 BM3 L407C heme domain mutant | CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] | 312.474 | 3.3338 | 69.23 | 16 | 22 | 1 | 3 | 0.444402 |
5jq5 | 1.94 | 2,017 | I74 | A | 302 | kd | = | 2,341 | nM | -5.630599 | MOAD | Kd=2341.0nM | P24941 | Cyclin-dependent kinase 2 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CC[NH2+]C[C@@H]3O)nc12 | 395.531 | 1.8209 | 91.09 | 7 | 29 | 4 | 6 | 0.489913 |
5jq8 | 1.94 | 2,017 | I73 | A | 301 | ic50 | = | 580 | nM | -6.236572 | BindingDB | IC50=580nM | P24941 | Cyclin-dependent kinase 2 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3CC[NH2+]C[C@H]3O)nc12 | 395.531 | 1.8209 | 91.09 | 7 | 29 | 4 | 6 | 0.489913 |
5jrs | 1.97 | 2,016 | 6MV | A | 4000 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q06187,Q06187 | Tyrosine-protein kinase BTK,Tyrosine-protein kinase BTK | CC(C)(O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(-n4cnc5ccccc5c4=O)c3F)c12 | 506.537 | 5.1526 | 114 | 4 | 38 | 3 | 5 | 0.306696 |
5jrs | 1.97 | 2,016 | 6MV | B | 4000 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q06187,Q06187 | Tyrosine-protein kinase BTK,Tyrosine-protein kinase BTK | CC(C)(O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(-n4cnc5ccccc5c4=O)c3F)c12 | 506.537 | 5.1526 | 114 | 4 | 38 | 3 | 5 | 0.306696 |
5js3 | 1.16 | 2,016 | 6MG | E | 411 | kd | = | 0.185 | uM | -6.732828 | MOAD | Kd=0.185uM | P00800 | Thermolysin | CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)(C)C | 454.528 | 3.2264 | 119.59 | 11 | 31 | 3 | 5 | 0.4418 |
5jsg | 2.5 | 2,017 | 6P9 | A | 301 | kd | = | 14.2 | uM | -4.847712 | MOAD | Kd=14.2uM | Q9Y657 | Spindlin-1 | O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(CC[NH+]2CCCC2)CC1 | 587.853 | 3.2722 | 61.53 | 10 | 43 | 3 | 3 | 0.400134 |
5jsg | 2.5 | 2,017 | 6P9 | B | 301 | kd | = | 14.2 | uM | -4.847712 | MOAD | Kd=14.2uM | Q9Y657 | Spindlin-1 | O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(CC[NH+]2CCCC2)CC1 | 587.853 | 3.2722 | 61.53 | 10 | 43 | 3 | 3 | 0.400134 |
5jsj | 2.348 | 2,017 | 6PD | A | 301 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q9Y657 | Spindlin-1 | O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccc(OC[NH+]3CCCC3)cc2)c1)N1CCC(CC[NH+]2CCCC2)CC1 | 687.994 | 2.2872 | 75.2 | 13 | 50 | 4 | 4 | 0.2611 |
5jsj | 2.348 | 2,017 | 6PD | B | 301 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q9Y657 | Spindlin-1 | O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccc(OC[NH+]3CCCC3)cc2)c1)N1CCC(CC[NH+]2CCCC2)CC1 | 687.994 | 2.2872 | 75.2 | 13 | 50 | 4 | 4 | 0.2611 |
5jsm | 2.19 | 2,016 | 6NB | B | 801 | ic50 | = | 260 | nM | -6.585027 | MOAD | ic50=260.0nM | P15056,P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCOCCOCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)CCC)c8F)c7c6)cc5)cc4)cc23)c1F | 1,057.114 | 9.586 | 220.76 | 25 | 74 | 4 | 12 | 0.023883 |
5jsm | 2.19 | 2,016 | 6NB | C | 801 | ic50 | = | 260 | nM | -6.585027 | MOAD | ic50=260.0nM | P15056,P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCOCCOCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)CCC)c8F)c7c6)cc5)cc4)cc23)c1F | 1,057.114 | 9.586 | 220.76 | 25 | 74 | 4 | 12 | 0.023883 |
5jsq | 1.503 | 2,016 | 6MS | A | 301 | ki | = | 21.3 | uM | -4.67162 | MOAD | Ki=21.3uM | Q07010 | hypoxanthine-guanine phosphoribosyltranferase | Nc1nc2c(ncn2CCCCCCP(=O)([O-])[O-])c(=O)[nH]1 | 313.254 | -0.8241 | 152.78 | 7 | 21 | 2 | 8 | 0.499583 |
5jsq | 1.503 | 2,016 | 6MS | B | 301 | ki | = | 21.3 | uM | -4.67162 | MOAD | Ki=21.3uM | Q07010 | hypoxanthine-guanine phosphoribosyltranferase | Nc1nc2c(ncn2CCCCCCP(=O)([O-])[O-])c(=O)[nH]1 | 313.254 | -0.8241 | 152.78 | 7 | 21 | 2 | 8 | 0.499583 |
5jss | 1.19 | 2,016 | 6NG | E | 406 | kd | = | 0.354 | uM | -6.450997 | MOAD | Kd=0.354uM | P00800 | Thermolysin | CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C | 454.528 | 3.2264 | 119.59 | 11 | 31 | 3 | 5 | 0.4418 |
5jt9 | 1.26 | 2,016 | 7AF | E | 412 | kd | = | 0.233 | uM | -6.632644 | MOAD | Kd=0.233uM | P00800 | Thermolysin | CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)C | 440.501 | 2.8363 | 119.59 | 12 | 30 | 3 | 5 | 0.430114 |
5jtt | 1.85 | 2,016 | 6MY | A | 902 | ki | = | 0.28 | uM | -6.552842 | MOAD | Ki=0.28uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2ncc(-c3ccccc3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 306.318 | -0.4084 | 118.83 | 3 | 22 | 5 | 6 | 0.52596 |
5jtu | 1.85 | 2,016 | 6NE | A | 902 | ki | = | 0.031 | uM | -7.508638 | MOAD | Ki=0.031uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2ncc(-c3ccc4ccccc4c3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 356.378 | 0.7448 | 118.83 | 3 | 26 | 5 | 6 | 0.472407 |
5juw | 2.28 | 2,016 | 6NR | A | 523 | ic50 | = | 26 | nM | -7.585027 | BindingDB | IC50=26nM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | N#Cc1cn([C@@H]2O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]2O)c2ncnc(N)c12 | 408.44 | -3.01192 | 197.98 | 7 | 28 | 4 | 11 | 0.342063 |
5juz | 2.4 | 2,017 | YL4 | F | 403 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)CCO5)P(=O)([O-])[O-])ncnc3s2)cc1 | 451.444 | 3.62602 | 110.23 | 5 | 31 | 1 | 8 | 0.46151 |
5jv0 | 2.4 | 2,017 | YL5 | F | 404 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1 | 441.424 | 3.70022 | 101 | 6 | 30 | 1 | 7 | 0.4581 |
5jv0 | 2.4 | 2,017 | YL5 | F | 403 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1 | 441.424 | 3.70022 | 101 | 6 | 30 | 1 | 7 | 0.4581 |
5jv0 | 2.4 | 2,017 | YL5 | F | 405 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1 | 441.424 | 3.70022 | 101 | 6 | 30 | 1 | 7 | 0.4581 |
5jv1 | 2.3 | 2,017 | YL6 | F | 403 | ic50 | = | 0.86 | uM | -6.065502 | MOAD | ic50=0.86uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1Cl | 475.869 | 4.35362 | 101 | 6 | 31 | 1 | 7 | 0.415877 |
5jv1 | 2.3 | 2,017 | YL6 | F | 404 | ic50 | = | 0.86 | uM | -6.065502 | MOAD | ic50=0.86uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1Cl | 475.869 | 4.35362 | 101 | 6 | 31 | 1 | 7 | 0.415877 |
5jv2 | 2.3 | 2,017 | 6O3 | F | 405 | ic50 | ~ | 100 | uM | -4 | MOAD | ic50~100.0uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2sc3ncncc3c2CP(=O)([O-])[O-])cc1 | 318.294 | 2.08042 | 88.97 | 3 | 21 | 0 | 6 | 0.689782 |
5jv2 | 2.3 | 2,017 | 6O3 | F | 404 | ic50 | ~ | 100 | uM | -4 | MOAD | ic50~100.0uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2sc3ncncc3c2CP(=O)([O-])[O-])cc1 | 318.294 | 2.08042 | 88.97 | 3 | 21 | 0 | 6 | 0.689782 |
5jvb | 1.95 | 2,017 | 2PO | A | 301 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | Q119I9 | Phosphonate ABC transporter, periplasmic phosphonate-binding protein | O=[PH]([O-])[O-] | 79.979 | -1.9033 | 63.19 | 0 | 4 | 0 | 3 | 0.318965 |
5jvb | 1.95 | 2,017 | 2PO | B | 301 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | Q119I9 | Phosphonate ABC transporter, periplasmic phosphonate-binding protein | O=[PH]([O-])[O-] | 79.979 | -1.9033 | 63.19 | 0 | 4 | 0 | 3 | 0.318965 |
5jvd | 2.393 | 2,016 | 6NL | B | 501 | kd | = | 0 | M | -7.113943 | MOAD | Ka=13000000.0M^-1 | P81947,Q6B856,E1BQ43 | Tubulin alpha-1B chain,Tubulin beta-2B chain,Tubulin beta-2B chain | COc1ccc(/C=C(\C)C(=O)c2cc(OC)c3c(c2)OCO3)cc1O | 342.347 | 3.4243 | 74.22 | 5 | 25 | 1 | 6 | 0.662809 |
5jvd | 2.393 | 2,016 | 6NL | D | 500 | kd | = | 0 | M | -7.113943 | MOAD | Ka=13000000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc(/C=C(\C)C(=O)c2cc(OC)c3c(c2)OCO3)cc1O | 342.347 | 3.4243 | 74.22 | 5 | 25 | 1 | 6 | 0.662809 |
5jvz | 2.62 | 2,016 | FLP | A | 601 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q05769 | Prostaglandin G/H synthase 2 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
5jvz | 2.62 | 2,016 | FLP | B | 601 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | Q05769 | Prostaglandin G/H synthase 2 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
5jw1 | 2.822 | 2,016 | CEL | A | 602 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 381.379 | 3.51392 | 77.98 | 3 | 26 | 1 | 4 | 0.754105 |
5jw1 | 2.822 | 2,016 | CEL | B | 602 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | Q05769 | Prostaglandin G/H synthase 2 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 381.379 | 3.51392 | 77.98 | 3 | 26 | 1 | 4 | 0.754105 |
5jwc | 2.051 | 2,017 | 4W0 | A | 611 | ic50 | = | 3.73 | nM | -8.428291 | MOAD | ic50=3.73nM | Q8I302 | NADH dehydrogenase, putative | Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O | 427.397 | 6.13202 | 42.09 | 4 | 31 | 1 | 2 | 0.398164 |
5jwc | 2.051 | 2,017 | 4W0 | A | 610 | ic50 | = | 3.73 | nM | -8.428291 | MOAD | ic50=3.73nM | Q8I302,Q8I302 | NADH dehydrogenase, putative,NADH dehydrogenase, putative | Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O | 427.397 | 6.13202 | 42.09 | 4 | 31 | 1 | 2 | 0.398164 |
5jwc | 2.051 | 2,017 | 4W0 | A | 609 | ic50 | = | 3.73 | nM | -8.428291 | MOAD | ic50=3.73nM | Q8I302,Q8I302 | NADH dehydrogenase, putative,NADH dehydrogenase, putative | Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O | 427.397 | 6.13202 | 42.09 | 4 | 31 | 1 | 2 | 0.398164 |
5jwc | 2.051 | 2,017 | 4W0 | H | 609 | ic50 | = | 3.73 | nM | -8.428291 | MOAD | ic50=3.73nM | Q8I302 | NADH dehydrogenase, putative | Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O | 427.397 | 6.13202 | 42.09 | 4 | 31 | 1 | 2 | 0.398164 |
5jwm | 1.71 | 2,016 | 6ON | A | 501 | ic50 | = | 3.09 | nM | -8.510042 | MOAD | ic50=3.09nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=[NH+][C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1[NH+]=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 | 1,136.239 | 3.90272 | 212.17 | 30 | 77 | 4 | 17 | 0.047253 |
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