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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3kgt | 1.95 | 2,010 | GEN | B | 3071 | kd | = | 3.1 | uM | -5.508638 | MOAD | Kd=3.1uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
3kgt | 1.95 | 2,010 | GEN | A | 3071 | kd | = | 3.1 | uM | -5.508638 | MOAD | Kd=3.1uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
3kgu | 1.85 | 2,010 | GEN | B | 3071 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
3kgu | 1.85 | 2,010 | GEN | A | 3071 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
3kig | 1.39 | 2,010 | DA4 | A | 504 | ic50 | = | 245 | nM | -6.610834 | MOAD | ic50=245.0nM | P00918 | Carbonic anhydrase 2 | C#Cc1cccc(S(N)(=O)=O)c1 | 181.216 | 0.3153 | 60.16 | 1 | 12 | 1 | 2 | 0.63392 |
3kiv | 1.8 | 1,999 | ACA | A | 100 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P08519 | APOLIPOPROTEIN | [NH3+]CCCCCC(=O)[O-] | 131.175 | -1.4614 | 67.77 | 5 | 9 | 1 | 2 | 0.463144 |
3kjd | 1.95 | 2,009 | 78P | B | 1 | kd | = | 2.9 | nM | -8.537602 | MOAD | Kd=2.9nM | Q9UGN5 | Poly [ADP-ribose] polymerase 2 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
3kjd | 1.95 | 2,009 | 78P | A | 1 | kd | = | 2.9 | nM | -8.537602 | MOAD | Kd=2.9nM | Q9UGN5 | Poly [ADP-ribose] polymerase 2 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
3kjm | 1.9 | 2,010 | 245 | A | 601 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | Q9T0N8 | Cytokinin dehydrogenase 1 | O=C(Nc1ccccc1)Nc1ccnc(Cl)c1 | 247.685 | 3.379 | 54.02 | 2 | 17 | 2 | 2 | 0.799653 |
3kjs | 2.5 | 2,010 | DQ1 | D | 602 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | Q8T5T8 | Dihydrofolate reductase-thymidylate synthase | CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC | 425.489 | 3.137 | 134.61 | 10 | 31 | 3 | 9 | 0.330553 |
3kjs | 2.5 | 2,010 | DQ1 | B | 602 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | Q8T5T8 | Dihydrofolate reductase-thymidylate synthase | CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC | 425.489 | 3.137 | 134.61 | 10 | 31 | 3 | 9 | 0.330553 |
3kjs | 2.5 | 2,010 | DQ1 | A | 602 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | Q8T5T8 | Dihydrofolate reductase-thymidylate synthase | CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC | 425.489 | 3.137 | 134.61 | 10 | 31 | 3 | 9 | 0.330553 |
3kjs | 2.5 | 2,010 | DQ1 | C | 602 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | Q8T5T8 | Dihydrofolate reductase-thymidylate synthase | CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC | 425.489 | 3.137 | 134.61 | 10 | 31 | 3 | 9 | 0.330553 |
3kk6 | 2.75 | 2,009 | CEL | B | 1701 | ic50 | = | 15,000 | nM | -4.823909 | BindingDB | IC50=15000nM | P05979 | Prostaglandin G/H synthase 1 | 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 |
3kk6 | 2.75 | 2,009 | CEL | A | 701 | ic50 | = | 15,000 | nM | -4.823909 | BindingDB | IC50=15000nM | P05979 | Prostaglandin G/H synthase 1 | 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 |
3kku | 1.28 | 2,010 | B95 | A | 216 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P25779 | Cruzipain | O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1 | 374.238 | 3.0631 | 67.01 | 6 | 23 | 2 | 3 | 0.697066 |
3kl6 | 1.45 | 2,009 | 443 | A | 1 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | P00742,P00742 | Coagulation Factor X heavy chain,Coagulation Factor X light chain | O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1 | 479.986 | 2.0341 | 107.02 | 5 | 32 | 2 | 5 | 0.682008 |
3kla | 1.65 | 2,010 | SER-LEU | C | 1-9 | kd | = | 31.1 | uM | -4.50724 | MOAD | Kd=31.1uM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)O | 1,104.383 | -2.4747 | 399.91 | 35 | 77 | 13 | 14 | 0.03404 |
3kla | 1.65 | 2,010 | SER-LEU | F | 1-9 | kd | = | 31.1 | uM | -4.50724 | MOAD | Kd=31.1uM | P04439,P61769,P04439 | HLA class I histocompatibility antigen, A-2 alpha chain,Beta-2-microglobulin,HLA class I histocompatibility antigen, A-2 alpha chain | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)O | 1,104.383 | -2.4747 | 399.91 | 35 | 77 | 13 | 14 | 0.03404 |
3klo | 2.802 | 2,010 | C2E | A | 225 | kd | = | 3.18 | uM | -5.497573 | BioLiP | Kd=3.18uM (20150502) | Q9KKZ8,Q9KKZ8,Q9KKZ8 | Transcriptional regulator VpsT,Transcriptional regulator VpsT,Transcriptional regulator VpsT | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
3klo | 2.802 | 2,010 | C2E | B | 225 | kd | = | 3.18 | uM | -5.497573 | BioLiP | Kd=3.18uM (20150502) | Q9KKZ8,Q9KKZ8,Q9KKZ8 | Transcriptional regulator VpsT,Transcriptional regulator VpsT,Transcriptional regulator VpsT | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
3klo | 2.802 | 2,010 | C2E | C | 225 | kd | = | 3.18 | uM | -5.497573 | BioLiP | Kd=3.18uM (20150502) | Q9KKZ8,Q9KKZ8,Q9KKZ8 | Transcriptional regulator VpsT,Transcriptional regulator VpsT,Transcriptional regulator VpsT | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
3klo | 2.802 | 2,010 | C2E | D | 225 | kd | = | 3.18 | uM | -5.497573 | BioLiP | Kd=3.18uM (20150502) | Q9KKZ8,Q9KKZ8,Q9KKZ8 | Transcriptional regulator VpsT,Transcriptional regulator VpsT,Transcriptional regulator VpsT | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
3km4 | 1.9 | 2,010 | 22X | A | 341 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P00797,P00797 | Renin,Renin | C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1 | 522.154 | 3.3977 | 98.28 | 11 | 36 | 4 | 3 | 0.335817 |
3km4 | 1.9 | 2,010 | 22X | A | 400 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P00797,P00797 | Renin,Renin | C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1 | 522.154 | 3.3977 | 98.28 | 11 | 36 | 4 | 3 | 0.335817 |
3km4 | 1.9 | 2,010 | 22X | B | 341 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P00797,P00797 | Renin,Renin | C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1 | 522.154 | 3.3977 | 98.28 | 11 | 36 | 4 | 3 | 0.335817 |
3km4 | 1.9 | 2,010 | 22X | B | 400 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P00797,P00797 | Renin,Renin | C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1 | 522.154 | 3.3977 | 98.28 | 11 | 36 | 4 | 3 | 0.335817 |
3km6 | 2.1 | 2,010 | EAA | A | 222 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=2.6e+4nM | P09211 | Glutathione S-transferase P | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
3km6 | 2.1 | 2,010 | EAA | B | 222 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=2.6e+4nM | P09211 | Glutathione S-transferase P | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
3kme | 1.85 | 2,009 | Z59 | B | 485 | ki | = | 725 | nM | -6.139662 | MOAD | Ki=725.0nM | P78536 | TNF-alpha-converting enzyme | O=C(NCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1 | 374.462 | 1.4498 | 89.87 | 6 | 26 | 3 | 5 | 0.71391 |
3kmg | 2.1 | 2,010 | 538 | A | 1 | ic50 | = | 8 | nM | -8.09691 | BindingDB | EC50=0.8nM,IC50=8nM | P37231 | Peroxisome proliferator-activated receptor gamma | CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)[O-])cc1)c1ccccc1 | 515.633 | 6.21804 | 74.16 | 8 | 39 | 1 | 4 | 0.266688 |
3kmg | 2.1 | 2,010 | 538 | D | 1 | ic50 | = | 8 | nM | -8.09691 | BindingDB | EC50=0.8nM,IC50=8nM | P37231 | Peroxisome proliferator-activated receptor gamma | CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)[O-])cc1)c1ccccc1 | 515.633 | 6.21804 | 74.16 | 8 | 39 | 1 | 4 | 0.266688 |
3kmm | 2.8 | 2,010 | LHL | A | 1 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.2nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | CC[NH+](CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1 | 516.453 | 4.4069 | 75.03 | 9 | 35 | 2 | 5 | 0.441068 |
3kmo | 2.6 | 2,010 | EAA | A | 214 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=2.6e+4nM | P09211 | Glutathione S-transferase P | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
3kmo | 2.6 | 2,010 | EAA | B | 213 | ic50 | = | 26,000 | nM | -4.585027 | BindingDB | IC50=2.6e+4nM | P09211 | Glutathione S-transferase P | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
3kmr | 1.8 | 2,010 | EQN | A | 1 | kd | = | 36 | nM | -7.443697 | BindingDB | Kd=36nM,EC50=2nM,IC50=41nM | P10276 | Retinoic acid receptor alpha | CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc21 | 350.438 | 3.6514 | 69.23 | 3 | 26 | 1 | 3 | 0.918456 |
3kmx | 1.7 | 2,010 | G00 | A | 501 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P56817 | Beta-secretase 1 | CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl | 273.809 | 1.8259 | 60.84 | 6 | 17 | 2 | 2 | 0.472228 |
3kmx | 1.7 | 2,010 | G00 | B | 501 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P56817 | Beta-secretase 1 | CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl | 273.809 | 1.8259 | 60.84 | 6 | 17 | 2 | 2 | 0.472228 |
3kmy | 1.9 | 2,010 | D8Y | A | 501 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | P56817 | Beta-secretase 1 | Nc1ncccc1CCc1cccc(Cl)c1 | 232.714 | 3.1024 | 38.91 | 3 | 16 | 1 | 2 | 0.88338 |
3kmy | 1.9 | 2,010 | D8Y | B | 501 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | Nc1ncccc1CCc1cccc(Cl)c1 | 232.714 | 3.1024 | 38.91 | 3 | 16 | 1 | 2 | 0.88338 |
3kmz | 2.1 | 2,010 | EQO | A | 2 | ic50 | = | 114 | nM | -6.943095 | BindingDB | IC50=114nM | P10276,P10276,O75376 | Retinoic acid receptor alpha,Retinoic acid receptor alpha,Nuclear receptor corepressor 1 | CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)[O-])cc3)ccc21 | 403.501 | 5.3369 | 40.13 | 3 | 31 | 0 | 2 | 0.437611 |
3kmz | 2.1 | 2,010 | EQO | B | 1 | ic50 | = | 114 | nM | -6.943095 | BindingDB | IC50=114nM | P10276,O75376,P10276 | Retinoic acid receptor alpha,Nuclear receptor corepressor 1,Retinoic acid receptor alpha | CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)[O-])cc3)ccc21 | 403.501 | 5.3369 | 40.13 | 3 | 31 | 0 | 2 | 0.437611 |
3kn0 | 1.9 | 2,010 | 3TO | A | 501 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P56817 | Beta-secretase 1 | C[N@@H+](Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1 | 322.432 | 2.2569 | 56.49 | 7 | 24 | 2 | 3 | 0.701393 |
3kn0 | 1.9 | 2,010 | 3TO | B | 501 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P56817 | Beta-secretase 1 | C[N@@H+](Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1 | 322.432 | 2.2569 | 56.49 | 7 | 24 | 2 | 3 | 0.701393 |
3koo | 2.791 | 2,010 | 24D | A | 556 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P34913 | Epoxide hydrolase 2 | O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1 | 381.263 | 3.5364 | 67.35 | 4 | 25 | 1 | 4 | 0.879972 |
3kpu | 2.4 | 2,010 | ES1 | A | 290 | kd | = | 690 | uM | -3.161151 | MOAD | Kd=690.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Oc1ccnc2ccccc12 | 145.161 | 1.9404 | 33.12 | 0 | 11 | 1 | 2 | 0.614103 |
3kpu | 2.4 | 2,010 | ES1 | B | 290 | kd | = | 690 | uM | -3.161151 | MOAD | Kd=690.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Oc1ccnc2ccccc12 | 145.161 | 1.9404 | 33.12 | 0 | 11 | 1 | 2 | 0.614103 |
3kpv | 2.4 | 2,010 | ADE | A | 290 | kd | = | 180 | uM | -3.744727 | MOAD | Kd=180.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1ncnc2[nH]cnc12 | 135.13 | -0.0649 | 80.48 | 0 | 10 | 2 | 4 | 0.529676 |
3kpv | 2.4 | 2,010 | ADE | B | 290 | kd | = | 180 | uM | -3.744727 | MOAD | Kd=180.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1ncnc2[nH]cnc12 | 135.13 | -0.0649 | 80.48 | 0 | 10 | 2 | 4 | 0.529676 |
3kpw | 2.4 | 2,010 | 1SQ | A | 290 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nccc2ccccc12 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.612085 |
3kpw | 2.4 | 2,010 | 1SQ | B | 290 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nccc2ccccc12 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.612085 |
3kqb | 2.25 | 2,010 | LGJ | A | 301 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P00742,P00742 | factor Xa heavy chain,factor Xa light chain | CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c(F)c1 | 586.527 | 4.4314 | 142.6 | 6 | 41 | 3 | 7 | 0.251417 |
3kqc | 2.2 | 2,010 | LGK | A | 301 | ki | = | 2.2 | nM | -8.657577 | MOAD | Ki=2.2nM | P00742,P00742 | factor Xa heavy chain,factor Xa light chain | CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1 | 594.575 | 4.2429 | 133.81 | 5 | 42 | 2 | 7 | 0.312764 |
3kqd | 2.75 | 2,010 | LGL | A | 301 | ki | = | 0.4 | nM | -9.39794 | BindingDB | Ki=0.4nM | P00742,P00742 | factor Xa heavy chain,factor Xa light chain | O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2C[NH+]2CCCC2)cc1 | 600.625 | 4.0181 | 104.11 | 6 | 44 | 3 | 5 | 0.274064 |
3kqe | 2.35 | 2,010 | LGM | A | 301 | ki | = | 8.1 | nM | -8.091515 | MOAD | Ki=8.1nM | P00742,P00742 | factor Xa heavy chain,factor Xa light chain | Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[NH+]3CCCC3)cc1)C2=O | 546.655 | 3.30772 | 104.11 | 6 | 41 | 3 | 5 | 0.30406 |
3kqm | 2.4 | 2,010 | ES3 | A | 290 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Brc1c[nH]cn1 | 146.975 | 1.1722 | 28.68 | 0 | 6 | 1 | 1 | 0.585674 |
3kqm | 2.4 | 2,010 | ES3 | B | 290 | kd | = | 170 | uM | -3.769551 | MOAD | Kd=170.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Brc1c[nH]cn1 | 146.975 | 1.1722 | 28.68 | 0 | 6 | 1 | 1 | 0.585674 |
3kqo | 2.4 | 2,010 | ES4 | A | 290 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Clc1ncnc2[nH]cnc12 | 154.56 | 1.0063 | 54.46 | 0 | 10 | 1 | 3 | 0.576461 |
3kqo | 2.4 | 2,010 | ES4 | B | 290 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Clc1ncnc2[nH]cnc12 | 154.56 | 1.0063 | 54.46 | 0 | 10 | 1 | 3 | 0.576461 |
3kqp | 2.4 | 2,010 | ES5 | A | 290 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1ccc2ncccc2c1 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.572581 |
3kqp | 2.4 | 2,010 | ES5 | B | 290 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1ccc2ncccc2c1 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.572581 |
3kqs | 2.005 | 2,010 | AX7 | B | 290 | kd | = | 6.3 | uM | -5.200659 | MOAD | Kd=6.3uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
3kqs | 2.005 | 2,010 | AX7 | A | 290 | kd | = | 6.3 | uM | -5.200659 | MOAD | Kd=6.3uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
3kqt | 2.399 | 2,010 | ES7 | A | 290 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Cn1c(N)nc2ccccc21 | 147.181 | 1.1555 | 43.84 | 0 | 11 | 1 | 3 | 0.60719 |
3kqt | 2.399 | 2,010 | ES7 | B | 290 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Cn1c(N)nc2ccccc21 | 147.181 | 1.1555 | 43.84 | 0 | 11 | 1 | 3 | 0.60719 |
3kqw | 2.486 | 2,010 | ES9 | A | 290 | kd | = | 97 | uM | -4.013228 | MOAD | Kd=97.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Clc1ccc2[nH]cnc2c1 | 152.584 | 2.2163 | 28.68 | 0 | 10 | 1 | 1 | 0.616275 |
3kqw | 2.486 | 2,010 | ES9 | B | 290 | kd | = | 97 | uM | -4.013228 | MOAD | Kd=97.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Clc1ccc2[nH]cnc2c1 | 152.584 | 2.2163 | 28.68 | 0 | 10 | 1 | 1 | 0.616275 |
3kqy | 2.2 | 2,010 | ES0 | A | 290 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2cccc(O)c2[nH]1 | 149.153 | 0.8507 | 74.93 | 0 | 11 | 3 | 3 | 0.519419 |
3kqy | 2.2 | 2,010 | ES0 | B | 290 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2cccc(O)c2[nH]1 | 149.153 | 0.8507 | 74.93 | 0 | 11 | 3 | 3 | 0.519419 |
3kr1 | 2.3 | 2,010 | VGD | B | 290 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2ccc(Cl)cc2[nH]1 | 167.599 | 1.7985 | 54.7 | 0 | 11 | 2 | 2 | 0.628811 |
3kr1 | 2.3 | 2,010 | VGD | A | 290 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2ccc(Cl)cc2[nH]1 | 167.599 | 1.7985 | 54.7 | 0 | 11 | 2 | 2 | 0.628811 |
3kr2 | 2.3 | 2,010 | ET2 | A | 1001 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2ccc(F)cc2[nH]1 | 151.144 | 1.2842 | 54.7 | 0 | 11 | 2 | 2 | 0.595538 |
3kr2 | 2.3 | 2,010 | ET2 | B | 1002 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | Nc1nc2ccc(F)cc2[nH]1 | 151.144 | 1.2842 | 54.7 | 0 | 11 | 2 | 2 | 0.595538 |
3kr4 | 2.0 | 2,010 | BES | A | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | B | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | C | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | D | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | E | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | F | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | G | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | H | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | I | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | J | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | K | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr4 | 2.0 | 2,010 | BES | L | 1003 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
3kr8 | 2.1 | 2,009 | XAV | A | 1163 | kd | = | 8 | nM | -8.09691 | MOAD | Kd=8.0nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 312.316 | 3.245 | 45.75 | 1 | 21 | 1 | 3 | 0.879042 |
3kr8 | 2.1 | 2,009 | XAV | C | 1163 | kd | = | 8 | nM | -8.09691 | MOAD | Kd=8.0nM | Q9H2K2 | Tankyrase-2 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 312.316 | 3.245 | 45.75 | 1 | 21 | 1 | 3 | 0.879042 |
3krj | 2.1 | 2,010 | KRJ | A | 923 | ic50 | = | 1.1 | nM | -8.958607 | MOAD | ic50=1.1nM | null | null | N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH2+]CC3)cc2C2=CCCCC2)n1 | 376.484 | 2.93188 | 98.18 | 4 | 28 | 3 | 3 | 0.765006 |
3krl | 2.4 | 2,010 | KRL | A | 1 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | null | null | C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1 | 394.499 | 1.72858 | 76.95 | 4 | 29 | 2 | 5 | 0.825969 |
3krq | 2.25 | 2,010 | 3TR | A | 608 | kd | = | 0.55 | uM | -6.259637 | MOAD | Kd=0.55uM | P80025 | Lactoperoxidase | Nc1nc[nH]n1 | 84.082 | -0.6131 | 67.59 | 0 | 6 | 2 | 3 | 0.440166 |
3krq | 2.25 | 2,010 | 3TR | A | 607 | kd | = | 0.55 | uM | -6.259637 | MOAD | Kd=0.55uM | P80025 | Lactoperoxidase | Nc1nc[nH]n1 | 84.082 | -0.6131 | 67.59 | 0 | 6 | 2 | 3 | 0.440166 |
3krr | 1.8 | 2,010 | DQX | A | 1 | ic50 | = | 0.48 | nM | -9.318759 | MOAD | ic50=0.48nM | O60674 | Tyrosine-protein kinase JAK2 | Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1 | 492.574 | 1.7519 | 73.88 | 5 | 36 | 2 | 5 | 0.445418 |
3krw | 2.9 | 2,010 | BA1 | A | 690 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42nM | P25098 | Beta-adrenergic receptor kinase 1 | O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1 | 550.52 | -0.2153 | 210.13 | 7 | 40 | 6 | 10 | 0.168237 |
3krx | 3.1 | 2,010 | BA1 | A | 690 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42nM | P25098 | Beta-adrenergic receptor kinase 1 | O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1 | 550.52 | -0.2153 | 210.13 | 7 | 40 | 6 | 10 | 0.168237 |
3kry | 1.9 | 2,010 | 3KR | A | 1800 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P45452,P45452 | Collagenase 3,Collagenase 3 | COCC[N@H+]1CC[C@@](C(=O)N=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1 | 517.502 | 2.5081 | 112.77 | 9 | 35 | 1 | 7 | 0.508865 |
3kry | 1.9 | 2,010 | 3KR | B | 2800 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P45452 | Collagenase 3 | COCC[N@H+]1CC[C@@](C(=O)N=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1 | 517.502 | 2.5081 | 112.77 | 9 | 35 | 1 | 7 | 0.508865 |
3kry | 1.9 | 2,010 | 3KR | C | 3800 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P45452 | Collagenase 3 | COCC[N@H+]1CC[C@@](C(=O)N=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1 | 517.502 | 2.5081 | 112.77 | 9 | 35 | 1 | 7 | 0.508865 |
3kry | 1.9 | 2,010 | 3KR | D | 4800 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P45452,P45452 | Collagenase 3,Collagenase 3 | COCC[N@H+]1CC[C@@](C(=O)N=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1 | 517.502 | 2.5081 | 112.77 | 9 | 35 | 1 | 7 | 0.508865 |
3ks9 | 1.9 | 2,009 | Z99 | A | 1 | ki | = | 6,800 | nM | -5.167491 | BindingDB | IC50=7800nM,Ki=6800nM | Q13255 | Metabotropic glutamate receptor 1 | [NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-] | 352.366 | -0.5691 | 117.13 | 5 | 26 | 1 | 5 | 0.773301 |
3ks9 | 1.9 | 2,009 | Z99 | B | 1 | ki | = | 6,800 | nM | -5.167491 | BindingDB | IC50=7800nM,Ki=6800nM | Q13255 | Metabotropic glutamate receptor 1 | [NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-] | 352.366 | -0.5691 | 117.13 | 5 | 26 | 1 | 5 | 0.773301 |
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