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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4msk | 2.3 | 2,013 | 2C8 | D | 1402 | ic50 | = | 0.063 | uM | -7.200659 | MOAD | ic50=0.063uM | O95271 | Tankyrase-1 | O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 | 437.459 | 4.2114 | 113.77 | 6 | 33 | 2 | 6 | 0.411314 |
4msl | 2.7 | 2,014 | 2ET | A | 809 | ic50 | = | 4,000 | nM | -5.39794 | BindingDB | IC50=4000nM | Q99523 | Sortilin | Cc1cc(=O)oc2c(C[NH2+][C@@H](CC(C)C)C(=O)[O-])c(O)ccc12 | 319.357 | 0.03502 | 107.18 | 6 | 23 | 2 | 5 | 0.730809 |
4msn | 2.3 | 2,014 | 2ZQ | A | 900 | ki | = | 94 | uM | -4.026872 | MOAD | Ki=94.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=[N+]([O-])c1cccc2cccnc12 | 174.159 | 2.143 | 56.03 | 1 | 13 | 0 | 3 | 0.491211 |
4mss | 1.8 | 2,013 | 2CZ | A | 401 | ki | = | 3.6 | uM | -5.443697 | MOAD | Ki=3.6uM | B4EA43 | Beta-hexosaminidase 1 | CC(=O)N[C@H]1C[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 205.234 | -3.8492 | 106.4 | 1 | 14 | 5 | 4 | 0.301991 |
4mss | 1.8 | 2,013 | 2CZ | B | 401 | ki | = | 3.6 | uM | -5.443697 | MOAD | Ki=3.6uM | B4EA43 | Beta-hexosaminidase 1 | CC(=O)N[C@H]1C[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 205.234 | -3.8492 | 106.4 | 1 | 14 | 5 | 4 | 0.301991 |
4msu | 2.5 | 2,014 | 2EU | A | 701 | ic50 | = | 1.42 | uM | -5.847712 | MOAD | ic50=1.42uM | Q14397 | Glucokinase regulatory protein | O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1 | 474.448 | 3.5712 | 60.85 | 4 | 30 | 1 | 5 | 0.688867 |
4msu | 2.5 | 2,014 | 2EU | B | 701 | ic50 | = | 1.42 | uM | -5.847712 | MOAD | ic50=1.42uM | Q14397 | Glucokinase regulatory protein | O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1 | 474.448 | 3.5712 | 60.85 | 4 | 30 | 1 | 5 | 0.688867 |
4mt9 | 2.0 | 2,013 | 2D6 | A | 1402 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | O95271 | Tankyrase-1 | N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1 | 448.548 | 3.78338 | 107.87 | 7 | 32 | 2 | 6 | 0.420637 |
4mt9 | 2.0 | 2,013 | 2D6 | B | 1402 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | O95271 | Tankyrase-1 | N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1 | 448.548 | 3.78338 | 107.87 | 7 | 32 | 2 | 6 | 0.420637 |
4mti | 2.15 | 2,013 | 2DX | A | 402 | ic50 | = | 1.2 | nM | -8.920819 | MOAD | ic50=1.2nM | Q13490,Q13490 | Baculoviral IAP repeat-containing protein 2,Baculoviral IAP repeat-containing protein 2 | CC[C@H]([NH2+]C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 541.737 | -0.0786 | 108.79 | 8 | 39 | 4 | 4 | 0.369323 |
4mti | 2.15 | 2,013 | 2DX | B | 402 | ic50 | = | 1.2 | nM | -8.920819 | MOAD | ic50=1.2nM | Q13490,Q13490 | Baculoviral IAP repeat-containing protein 2,Baculoviral IAP repeat-containing protein 2 | CC[C@H]([NH2+]C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 541.737 | -0.0786 | 108.79 | 8 | 39 | 4 | 4 | 0.369323 |
4mu7 | 1.79 | 2,013 | 2DY | A | 402 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | CC[C@H]([NH2+]C)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 588.773 | 2.3054 | 107.59 | 8 | 43 | 3 | 5 | 0.438952 |
4mu7 | 1.79 | 2,013 | 2DY | B | 402 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | CC[C@H]([NH2+]C)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 588.773 | 2.3054 | 107.59 | 8 | 43 | 3 | 5 | 0.438952 |
4muv | 1.25 | 2,014 | PCG | A | 401 | kd | = | 336 | nM | -6.473661 | MOAD | Kd=336.0nM | Q98GN8 | Cyclic nucleotide-gated potassium channel mll3241 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
4muv | 1.25 | 2,014 | PCG | B | 401 | kd | = | 336 | nM | -6.473661 | MOAD | Kd=336.0nM | Q98GN8 | Cyclic nucleotide-gated potassium channel mll3241 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
4muw | 2.639 | 2,013 | 2F4 | A | 1012 | ic50 | = | 9.7 | nM | -8.013228 | BindingDB | IC50=9.7nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4ccc(F)c(F)c4[nH]3)cc2)ccn1 | 444.445 | 5.8757 | 87.75 | 6 | 33 | 3 | 6 | 0.30336 |
4muw | 2.639 | 2,013 | 2F4 | B | 810 | ic50 | = | 9.7 | nM | -8.013228 | BindingDB | IC50=9.7nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4ccc(F)c(F)c4[nH]3)cc2)ccn1 | 444.445 | 5.8757 | 87.75 | 6 | 33 | 3 | 6 | 0.30336 |
4mvh | 2.496 | 2,013 | 2F5 | A | 1010 | ic50 | = | 4.5 | nM | -8.346787 | MOAD | ic50=4.5nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1 | 401.426 | 3.2128 | 93.23 | 5 | 30 | 1 | 7 | 0.513345 |
4mvh | 2.496 | 2,013 | 2F5 | B | 808 | ic50 | = | 4.5 | nM | -8.346787 | MOAD | ic50=4.5nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1 | 401.426 | 3.2128 | 93.23 | 5 | 30 | 1 | 7 | 0.513345 |
4mwo | 1.67 | 2,014 | 2E2 | A | 301 | ki | = | 7.9 | uM | -5.102373 | MOAD | Ki=7.9uM | Q9NPB1 | 5'(3')-deoxyribonucleotidase, mitochondrial | Cc1cn([C@H]2C[C@H]3O[C@](c4ccc(C(=O)[O-])cc4)(P(=O)([O-])[O-])OC[C@H]3O2)c(=O)[nH]c1=O | 451.304 | -2.36438 | 185.87 | 4 | 31 | 1 | 11 | 0.492724 |
4mwq | 2.0 | 2,013 | G39 | A | 513 | ic50 | = | 0.79 | nM | -9.102373 | MOAD | ic50=0.79nM | A0A024E3Q2 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4mwr | 1.797 | 2,013 | ZMR | A | 513 | ic50 | = | 0.41 | nM | -9.387216 | MOAD | ic50=0.41nM | A0A024E3Q2 | Neuraminidase | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] | 332.313 | -6.7302 | 202.79 | 6 | 23 | 7 | 7 | 0.18204 |
4mwu | 1.799 | 2,013 | LNV | A | 513 | ic50 | = | 3.24 | nM | -8.489455 | MOAD | ic50=3.24nM | A0A024E3Q2 | Neuraminidase | CO[C@@H]([C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O)[C@H](O)CO | 346.34 | -6.0761 | 191.79 | 7 | 24 | 6 | 7 | 0.192143 |
4mwv | 2.0 | 2,013 | BCZ | A | 513 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | A0A024E3Q2 | Neuraminidase | CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+] | 328.413 | -3.2938 | 153.1 | 7 | 23 | 5 | 4 | 0.243729 |
4mwx | 1.801 | 2,013 | ZMR | A | 513 | ic50 | = | 75.7 | nM | -7.120904 | MOAD | ic50=75.7nM | A0A067Y7N7 | Neuraminidase | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] | 332.313 | -6.7302 | 202.79 | 6 | 23 | 7 | 7 | 0.18204 |
4mwy | 1.8 | 2,013 | LNV | A | 513 | ic50 | = | 89.6 | nM | -7.047692 | MOAD | ic50=89.6nM | A0A067Y7N7 | Neuraminidase | CO[C@@H]([C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O)[C@H](O)CO | 346.34 | -6.0761 | 191.79 | 7 | 24 | 6 | 7 | 0.192143 |
4mx0 | 2.101 | 2,013 | BCZ | A | 513 | ic50 | = | 184.7 | nM | -6.733533 | MOAD | ic50=184.7nM | A0A067Y7N7 | Neuraminidase | CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+] | 328.413 | -3.2938 | 153.1 | 7 | 23 | 5 | 4 | 0.243729 |
4mx1 | 1.59 | 2,014 | 1MX | A | 301 | ic50 | = | 209 | uM | -3.679854 | MOAD | ic50=209.0uM | P02879 | Ricin A chain | Nc1nc2nc(C(=O)NCCNC(=O)Nc3ccccc3)cnc2c(=O)[nH]1 | 368.357 | -0.1532 | 167.78 | 5 | 27 | 5 | 7 | 0.390016 |
4mxc | 1.632 | 2,014 | DWF | A | 1401 | ic50 | = | 6.7 | nM | -8.173925 | BindingDB | IC50=6.7nM | P08581 | Hepatocyte growth factor receptor | CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1 | 593.612 | 5.1927 | 139.38 | 10 | 42 | 3 | 8 | 0.213556 |
4mxo | 2.105 | 2,013 | DB8 | A | 601 | kd | = | 0.73 | nM | -9.136677 | MOAD | Kd=0.73nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4mxo | 2.105 | 2,013 | DB8 | B | 601 | kd | = | 0.73 | nM | -9.136677 | MOAD | Kd=0.73nM | P12931,P12931 | Proto-oncogene tyrosine-protein kinase Src,Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4mxp | 1.83 | 2,014 | DB4 | A | 701 | kd | = | 3.8 | nM | -8.420216 | MOAD | Kd=3.8nM | Q5ZSQ3 | Defects in Rab1 recruitment protein A | CCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(=O)CCC | 551.351 | -3.4171 | 264.53 | 14 | 35 | 4 | 16 | 0.120889 |
4mxx | 2.6 | 2,013 | DB8 | A | 601 | kd | = | 1 | nM | -9 | BindingDB | IC50=3.8nM,Kd=1nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4mxx | 2.6 | 2,013 | DB8 | B | 601 | kd | = | 1 | nM | -9 | BindingDB | IC50=3.8nM,Kd=1nM | P12931,P12931 | Proto-oncogene tyrosine-protein kinase Src,Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4mxy | 2.582 | 2,013 | DB8 | A | 601 | kd | = | 1 | nM | -9 | BindingDB | IC50=3.8nM,Kd=1nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4mxy | 2.582 | 2,013 | DB8 | B | 601 | kd | = | 1 | nM | -9 | BindingDB | IC50=3.8nM,Kd=1nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4mxz | 2.582 | 2,013 | DB8 | A | 601 | kd | = | 1 | nM | -9 | BindingDB | IC50=3.8nM,Kd=1nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4mxz | 2.582 | 2,013 | DB8 | B | 601 | kd | = | 1 | nM | -9 | BindingDB | IC50=3.8nM,Kd=1nM | P12931 | Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
4my1 | 2.5997 | 2,014 | P68 | A | 501 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my1 | 2.5997 | 2,014 | P68 | B | 501 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my1 | 2.5997 | 2,014 | P68 | C | 501 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my1 | 2.5997 | 2,014 | P68 | D | 501 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my1 | 2.5997 | 2,014 | P68 | E | 502 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my1 | 2.5997 | 2,014 | P68 | E | 503 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my1 | 2.5997 | 2,014 | P68 | G | 501 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my1 | 2.5997 | 2,014 | P68 | H | 501 | ki | = | 48 | nM | -7.318759 | BindingDB | IC50=4.0nM,Ki=48nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1 | 390.281 | 4.7041 | 73.72 | 4 | 24 | 3 | 3 | 0.40213 |
4my8 | 2.2924 | 2,013 | Q21 | A | 502 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4my8 | 2.2924 | 2,013 | Q21 | B | 502 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4my8 | 2.2924 | 2,013 | Q21 | B | 507 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4my8 | 2.2924 | 2,013 | Q21 | D | 503 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | A0A6L8P2U9,A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4my9 | 2.5893 | 2,014 | C91 | A | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4my9 | 2.5893 | 2,014 | C91 | B | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4my9 | 2.5893 | 2,014 | C91 | C | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4my9 | 2.5893 | 2,014 | C91 | D | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4my9 | 2.5893 | 2,014 | C91 | E | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4my9 | 2.5893 | 2,014 | C91 | F | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4my9 | 2.5893 | 2,014 | C91 | G | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4my9 | 2.5893 | 2,014 | C91 | H | 501 | ki | = | 44 | nM | -7.356547 | BindingDB | Ki=44nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1 | 378.435 | 4.8902 | 59.81 | 4 | 29 | 1 | 4 | 0.484311 |
4myd | 1.374 | 2,014 | 164 | A | 301 | kd | = | 28 | uM | -4.552842 | MOAD | Kd=28.0uM | P37355 | 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase | O=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)[O-] | 238.195 | -2.6912 | 117.56 | 5 | 17 | 1 | 6 | 0.55684 |
4myd | 1.374 | 2,014 | 164 | B | 301 | kd | = | 28 | uM | -4.552842 | MOAD | Kd=28.0uM | P37355 | 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase | O=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)[O-] | 238.195 | -2.6912 | 117.56 | 5 | 17 | 1 | 6 | 0.55684 |
4myq | 1.9 | 2,014 | 19T | A | 701 | ic50 | = | 32 | nM | -7.49485 | MOAD | ic50=32.0nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)[O-])cc1 | 386.884 | 3.76532 | 77.94 | 6 | 26 | 1 | 6 | 0.697309 |
4myx | 2.701 | 2,014 | 2F0 | A | 502 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4myx | 2.701 | 2,014 | 2F0 | B | 501 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | CC(=NO)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4myx | 2.701 | 2,014 | 2F0 | C | 503 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4myx | 2.701 | 2,014 | 2F0 | D | 501 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4myx | 2.701 | 2,014 | 2F0 | E | 502 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4myx | 2.701 | 2,014 | 2F0 | E | 509 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4myx | 2.701 | 2,014 | 2F0 | F | 502 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4myx | 2.701 | 2,014 | 2F0 | H | 505 | ki | = | 1.5 | nM | -8.823909 | BindingDB | Ki=1.5nM | A0A6L8P2U9,A0A6L8P2U9 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 | 388.855 | 3.6939 | 116.81 | 5 | 27 | 4 | 4 | 0.355132 |
4n00 | 1.8 | 2,014 | 2EX | A | 502 | ic50 | = | 9.5 | nM | -8.022276 | MOAD | ic50=9.5nM | P56817 | Beta-secretase 1 | CN1C(=O)[C@]2([NH+]=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12 | 383.403 | -0.2522 | 91.65 | 1 | 28 | 2 | 5 | 0.662877 |
4n07 | 1.87 | 2,013 | 2J9 | A | 301 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P19491 | Glutamate receptor 2 | O=S1(=O)NCN(C2CC2)c2ccc(F)cc21 | 242.275 | 1.0439 | 49.41 | 1 | 16 | 1 | 3 | 0.800292 |
4n07 | 1.87 | 2,013 | 2J9 | B | 301 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2 | O=S1(=O)NCN(C2CC2)c2ccc(F)cc21 | 242.275 | 1.0439 | 49.41 | 1 | 16 | 1 | 3 | 0.800292 |
4n07 | 1.87 | 2,013 | 2J9 | C | 301 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2 | O=S1(=O)NCN(C2CC2)c2ccc(F)cc21 | 242.275 | 1.0439 | 49.41 | 1 | 16 | 1 | 3 | 0.800292 |
4n14 | 2.1 | 2,014 | WR7 | A | 501 | ki | = | 23 | uM | -4.638272 | MOAD | Ki=23.0uM | Q12834 | Cell division cycle protein 20 homolog | Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](Nc1ncccn1)C(Cl)(Cl)Cl | 438.659 | 2.42432 | 137.1 | 7 | 27 | 2 | 9 | 0.290868 |
4n16 | 1.54 | 2,014 | CHD | A | 301 | ic50 | = | 0.22 | mM | -3.657577 | MOAD | ic50=0.22mM | P00918 | Carbonic anhydrase 2 | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | 407.571 | 2.114 | 100.82 | 4 | 29 | 3 | 5 | 0.662633 |
4n1t | 1.6 | 2,014 | 2GD | A | 201 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 | 269.135 | 3.0743 | 63.83 | 2 | 17 | 2 | 4 | 0.878904 |
4n1u | 1.6 | 2,014 | 2GE | A | 201 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 | 295.173 | 3.6069 | 63.83 | 3 | 19 | 2 | 4 | 0.907634 |
4n1u | 1.6 | 2,014 | 2GE | B | 201 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P36639,P36639 | 7,8-dihydro-8-oxoguanine triphosphatase,7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 | 295.173 | 3.6069 | 63.83 | 3 | 19 | 2 | 4 | 0.907634 |
4n39 | 1.76 | 2,014 | UDP | A | 1201 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | O15294 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
4n3a | 1.88 | 2,014 | UDP | A | 1201 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | O15294 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
4n3r | 1.9 | 2,013 | 2GU | A | 1402 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | O95271 | Tankyrase-1 | CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21 | 455.493 | 4.8902 | 110 | 3 | 34 | 3 | 5 | 0.407427 |
4n3r | 1.9 | 2,013 | 2GU | B | 1402 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | O95271 | Tankyrase-1 | CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21 | 455.493 | 4.8902 | 110 | 3 | 34 | 3 | 5 | 0.407427 |
4n4t | 2.315 | 2,013 | 2GV | A | 1402 | ic50 | = | 0.049 | uM | -7.309804 | MOAD | ic50=0.049uM | Q6PFX9 | Tankyrase-1 | CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1 | 437.503 | 5.2643 | 94.23 | 4 | 33 | 1 | 6 | 0.467708 |
4n4t | 2.315 | 2,013 | 2GV | B | 1402 | ic50 | = | 0.049 | uM | -7.309804 | MOAD | ic50=0.049uM | Q6PFX9 | Tankyrase-1 | CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1 | 437.503 | 5.2643 | 94.23 | 4 | 33 | 1 | 6 | 0.467708 |
4n4v | 2.0 | 2,013 | 2GY | A | 1402 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | O95271 | Tankyrase-1 | CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1 | 443.551 | 5.1191 | 94.23 | 4 | 33 | 1 | 6 | 0.601451 |
4n4v | 2.0 | 2,013 | 2GY | B | 1402 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | O95271 | Tankyrase-1 | CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1 | 443.551 | 5.1191 | 94.23 | 4 | 33 | 1 | 6 | 0.601451 |
4n5d | 2.06 | 2,013 | 2FQ | A | 401 | kd | = | 607 | uM | -3.216811 | MOAD | Kd=607.0uM | P55212,P55212 | Caspase-6,Caspase-6 | Cc1ncc2cc(N)c(=O)n(C)c2n1 | 190.206 | 0.21912 | 73.8 | 0 | 14 | 1 | 5 | 0.644459 |
4n5g | 2.11 | 2,014 | K09 | A | 501 | ic50 | = | 14.5 | uM | -4.838632 | MOAD | ic50=14.5uM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CCc2nnn[nH]2)c2cc(F)ccc2C1=Cc1ccc(C(C)C)cc1 | 374.463 | 5.4227 | 54.46 | 5 | 28 | 1 | 3 | 0.648401 |
4n5g | 2.11 | 2,014 | K09 | D | 501 | ic50 | = | 14.5 | uM | -4.838632 | MOAD | ic50=14.5uM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CCc2nnn[nH]2)c2cc(F)ccc2C1=Cc1ccc(C(C)C)cc1 | 374.463 | 5.4227 | 54.46 | 5 | 28 | 1 | 3 | 0.648401 |
4n6y | 2.6 | 2,013 | 2HV | A | 401 | ki | = | 90 | nM | -7.045757 | BindingDB | Ki=90nM | P11309 | Serine/threonine-protein kinase pim-1 | CC(=O)Nc1nc(C(=O)Nc2ccccc2N2CCCCC2)cs1 | 344.44 | 3.3441 | 74.33 | 4 | 24 | 2 | 5 | 0.891914 |
4n6z | 2.2 | 2,013 | 2HW | A | 401 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P11309 | Serine/threonine-protein kinase pim-1 | Nc1nccnc1C(=O)Nc1cnccc1N1CCC[C@H]([NH3+])C1 | 314.373 | -0.0832 | 124.67 | 3 | 23 | 3 | 6 | 0.72733 |
4n70 | 2.1 | 2,013 | 2HX | A | 401 | ki | = | 0.001 | nM | -12 | MOAD | Ki=0.001nM | P11309 | Serine/threonine-protein kinase pim-1 | C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@@H]1O | 458.464 | 2.2407 | 105.99 | 4 | 33 | 3 | 5 | 0.556205 |
4n7c | 1.75 | 2,014 | AEF | A | 202 | kd | = | 0 | M | -7.346353 | MOAD | Ka=22200000.0M^-1 | B7TYB2 | Bla g 4 allergen variant 1 | [NH3+]CCc1ccc(O)cc1 | 138.19 | 0.1766 | 47.87 | 2 | 10 | 2 | 1 | 0.601261 |
4n7e | 2.7 | 2,014 | 2JQ | A | 807 | ki | = | 429 | nM | -6.367543 | BindingDB | Ki=429nM,IC50=450nM | Q99523 | Sortilin | Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)[O-])n1 | 323.25 | 2.02462 | 82.12 | 3 | 23 | 1 | 4 | 0.936733 |
4n7m | 2.125 | 2,013 | 2GQ | A | 401 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | P55212,P55212 | Caspase-6,Caspase-6 | O=c1[nH]c(N2CCCC2)cc2ccccc12 | 214.268 | 2.1283 | 36.1 | 1 | 16 | 1 | 2 | 0.789017 |
4n7u | 1.4598 | 2,014 | 2JA | A | 501 | kd | = | 0.51 | uM | -6.29243 | MOAD | Kd=0.51uM | O00481 | Butyrophilin subfamily 3 member A1 | CC(=CCC[P@@](=O)([O-])OP(=O)([O-])[O-])CO | 257.095 | -1.2862 | 132.78 | 6 | 15 | 1 | 7 | 0.461986 |
4n8d | 1.65 | 2,014 | 2KS | A | 815 | ic50 | = | 11.9 | uM | -4.924453 | MOAD | ic50=11.9uM | P27487 | Dipeptidyl peptidase 4 | [NH3+]C[C@]1(c2ccccc2)CC[C@H](OC/C=C/c2ccccc2)CC1 | 322.472 | 3.8389 | 36.87 | 6 | 24 | 1 | 1 | 0.861767 |
4n8d | 1.65 | 2,014 | 2KS | B | 810 | ic50 | = | 11.9 | uM | -4.924453 | MOAD | ic50=11.9uM | P27487 | Dipeptidyl peptidase 4 | [NH3+]C[C@]1(c2ccccc2)CC[C@H](OC/C=C/c2ccccc2)CC1 | 322.472 | 3.8389 | 36.87 | 6 | 24 | 1 | 1 | 0.861767 |
4n8e | 2.3 | 2,014 | 2KV | A | 815 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P27487 | Dipeptidyl peptidase 4 | [NH3+]C[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCCCC2=O)CC1 | 321.872 | 2.7748 | 47.95 | 3 | 22 | 1 | 1 | 0.913987 |
4n8e | 2.3 | 2,014 | 2KV | B | 810 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P27487 | Dipeptidyl peptidase 4 | [NH3+]C[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCCCC2=O)CC1 | 321.872 | 2.7748 | 47.95 | 3 | 22 | 1 | 1 | 0.913987 |
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