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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3eek | 2.03 | 2,009 | 53S | B | 229 | ic50 | = | 0.61 | nM | -9.21467 | MOAD | ic50=0.61nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 372.472 | 4.08864 | 87.05 | 3 | 28 | 2 | 5 | 0.676341 |
3eel | 1.95 | 2,009 | 53T | A | 229 | ic50 | = | 0.55 | nM | -9.259637 | MOAD | ic50=0.55nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 386.499 | 4.39706 | 87.05 | 3 | 29 | 2 | 5 | 0.651724 |
3eel | 1.95 | 2,009 | 53T | B | 229 | ic50 | = | 0.55 | nM | -9.259637 | MOAD | ic50=0.55nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 386.499 | 4.39706 | 87.05 | 3 | 29 | 2 | 5 | 0.651724 |
3eem | 2.11 | 2,009 | 53V | B | 229 | ic50 | = | 5.5 | nM | -8.259637 | MOAD | ic50=5.5nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 386.499 | 4.39706 | 87.05 | 3 | 29 | 2 | 5 | 0.651724 |
3eem | 2.11 | 2,009 | 53V | A | 229 | ic50 | = | 5.5 | nM | -8.259637 | MOAD | ic50=5.5nM | Q6FPH0 | Dihydrofolate reductase | COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 386.499 | 4.39706 | 87.05 | 3 | 29 | 2 | 5 | 0.651724 |
3efj | 2.6 | 2,008 | MT3 | A | 1 | ki | = | 39 | nM | -7.408935 | BindingDB | IC50=39nM,Ki=39nM | P08581,P08581 | Hepatocyte growth factor receptor,Hepatocyte growth factor receptor | COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC | 497.526 | 5.5349 | 75.47 | 7 | 37 | 0 | 7 | 0.294168 |
3efj | 2.6 | 2,008 | MT3 | B | 2 | ki | = | 39 | nM | -7.408935 | BindingDB | IC50=39nM,Ki=39nM | P08581 | Hepatocyte growth factor receptor | COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC | 497.526 | 5.5349 | 75.47 | 7 | 37 | 0 | 7 | 0.294168 |
3efk | 2.2 | 2,008 | MT4 | A | 1 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P08581,P08581 | Hepatocyte growth factor receptor,Hepatocyte growth factor receptor | COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC | 516.504 | 5.8268 | 87.5 | 7 | 38 | 1 | 8 | 0.291385 |
3efk | 2.2 | 2,008 | MT4 | B | 2 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P08581,P08581 | Hepatocyte growth factor receptor,Hepatocyte growth factor receptor | COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC | 516.504 | 5.8268 | 87.5 | 7 | 38 | 1 | 8 | 0.291385 |
3efl | 2.2 | 2,009 | 706 | A | 501 | kd | = | 26 | nM | -7.585027 | BindingDB | IC50=3nM,Kd=26nM,Ki=3.00nM | P35968 | Vascular endothelial growth factor receptor 2 | CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21 | 373.46 | 4.0441 | 78.94 | 5 | 28 | 3 | 5 | 0.628906 |
3efl | 2.2 | 2,009 | 706 | B | 502 | kd | = | 26 | nM | -7.585027 | BindingDB | IC50=3nM,Kd=26nM,Ki=3.00nM | P35968 | Vascular endothelial growth factor receptor 2 | CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21 | 373.46 | 4.0441 | 78.94 | 5 | 28 | 3 | 5 | 0.628906 |
3efs | 2.3 | 2,009 | BTN | A | 2001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | O66837,O66837 | Biotin [acetyl-CoA-carboxylase] ligase,Biotin [acetyl-CoA-carboxylase] ligase | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
3efs | 2.3 | 2,009 | ATP | A | 1001 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | O66837,O66837 | Biotin [acetyl-CoA-carboxylase] ligase,Biotin [acetyl-CoA-carboxylase] ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
3efs | 2.3 | 2,009 | ATP | B | 1001 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | O66837,O66837 | Biotin [acetyl-CoA-carboxylase] ligase,Biotin [acetyl-CoA-carboxylase] ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
3efs | 2.3 | 2,009 | BTN | B | 2001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | O66837,O66837 | Biotin [acetyl-CoA-carboxylase] ligase,Biotin [acetyl-CoA-carboxylase] ligase | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
3eft | 1.85 | 2,009 | 3BS | A | 300 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | P00918 | Carbonic anhydrase 2 | CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)N1O | 420.988 | 2.6846 | 107.69 | 3 | 26 | 4 | 5 | 0.5565 |
3egk | 2.2 | 2,008 | M18 | H | 601 | ki | = | 22 | uM | -4.657577 | MOAD | Ki=22.0uM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc1cccc(Cl)c1 | 410.898 | 2.9414 | 84.94 | 6 | 28 | 1 | 5 | 0.728595 |
3egt | 2.0 | 2,009 | 722 | A | 3001 | ki | = | 1.26 | nM | -8.899629 | MOAD | Ki=1.26nM | Q86C09,Q86C09 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | CCCCCCCOc1ccc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1 | 378.278 | -0.5232 | 139.49 | 11 | 24 | 0 | 7 | 0.286553 |
3egt | 2.0 | 2,009 | 722 | B | 4001 | ki | = | 1.26 | nM | -8.899629 | MOAD | Ki=1.26nM | Q86C09,Q86C09 | Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase | CCCCCCCOc1ccc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1 | 378.278 | -0.5232 | 139.49 | 11 | 24 | 0 | 7 | 0.286553 |
3ehx | 1.9 | 2,009 | BDL | A | 0 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P39900 | Macrophage metalloelastase | CC(C)C[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-] | 346.428 | 1.7965 | 86.3 | 7 | 24 | 1 | 4 | 0.828072 |
3ehy | 1.9 | 2,009 | TBL | A | 1 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)N[C@H](C)C(=O)[O-])cc1 | 258.275 | -0.8881 | 95.53 | 5 | 17 | 1 | 5 | 0.738983 |
3eid | 3.15 | 2,008 | PO5 | A | 299 | ic50 | = | 450 | nM | -6.346787 | BindingDB | IC50=450nM | P24941 | Cell division protein kinase 2 | C[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1 | 491.576 | 0.6507 | 114.37 | 9 | 36 | 3 | 10 | 0.310506 |
3eig | 1.7 | 2,009 | MTX | A | 200 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | P00374 | Dihydrofolate reductase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
3eio | 2.0 | 2,008 | AJH | A | 1 | ic50 | = | 223 | nM | -6.651695 | MOAD | ic50=223.0nM | P27487 | Dipeptidyl peptidase 4 soluble form | [NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F | 463.456 | 0.3852 | 108.39 | 6 | 33 | 1 | 4 | 0.62532 |
3eio | 2.0 | 2,008 | AJH | B | 2 | ic50 | = | 223 | nM | -6.651695 | MOAD | ic50=223.0nM | P27487 | Dipeptidyl peptidase 4 soluble form | [NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F | 463.456 | 0.3852 | 108.39 | 6 | 33 | 1 | 4 | 0.62532 |
3ej1 | 3.22 | 2,008 | 5BP | A | 299 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | P24941 | Cell division protein kinase 2 | c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1 | 252.281 | 1.7606 | 68 | 3 | 19 | 1 | 6 | 0.768906 |
3ej1 | 3.22 | 2,008 | 5BP | C | 299 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | P24941 | Cell division protein kinase 2 | c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1 | 252.281 | 1.7606 | 68 | 3 | 19 | 1 | 6 | 0.768906 |
3ej5 | 2.5 | 2,009 | EJ5 | X | 300 | ic50 | = | 0.27 | mM | -3.568636 | MOAD | ic50=0.27mM | P02879 | Ricin A chain | Nc1nc(O)c(CCCc2ccc(C(=O)[O-])cc2)c(=O)[nH]1 | 288.283 | -0.4035 | 132.13 | 5 | 21 | 3 | 6 | 0.685214 |
3ejl | 3.2 | 2,010 | UFP | D | 314 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
3ejp | 1.32 | 2,009 | HN2 | A | 1049 | ki | = | 2.8 | nM | -8.552842 | MOAD | Ki=2.8nM | Q24451 | Alpha-mannosidase 2 | O=C(C[C@H]1CC[C@@H](O)[C@@H]2[C@H](O)[C@H](O)C[N@@H+]12)c1ccccc1 | 292.355 | -1.2284 | 82.2 | 3 | 21 | 4 | 4 | 0.526014 |
3ejq | 1.45 | 2,009 | HN3 | A | 1049 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | Q24451 | Alpha-mannosidase 2 | Cc1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1 | 306.382 | -0.91998 | 82.2 | 3 | 22 | 4 | 4 | 0.544534 |
3ejr | 1.27 | 2,009 | HN4 | A | 1049 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | Q24451 | Alpha-mannosidase 2 | CC(C)(C)c1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1 | 348.463 | 0.0691 | 82.2 | 3 | 25 | 4 | 4 | 0.582854 |
3ejs | 1.35 | 2,009 | HN5 | A | 1049 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | Q24451 | Alpha-mannosidase 2 | CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1 | 334.48 | 0.4289 | 65.13 | 3 | 24 | 4 | 3 | 0.648149 |
3ejt | 1.35 | 2,009 | HN6 | A | 1050 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | Q24451 | Alpha-mannosidase 2 | CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1 | 334.48 | 0.4289 | 65.13 | 3 | 24 | 4 | 3 | 0.648149 |
3eju | 1.32 | 2,009 | HN7 | A | 1049 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | Q24451 | Alpha-mannosidase 2 | CC(C)(C)c1ccc(C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1 | 348.463 | 0.0691 | 82.2 | 3 | 25 | 4 | 4 | 0.582854 |
3ekd | 2.5 | 2,008 | PAM | A | 471 | kd | = | 7.4 | uM | -5.130768 | MOAD | Kd=7.4uM | P14779 | Cytochrome P450(BM-3) | CCCCCCC=CCCCCCCCC(=O)[O-] | 253.406 | 3.9936 | 40.13 | 13 | 18 | 0 | 2 | 0.367577 |
3ekk | 2.1 | 2,008 | GS2 | A | 1 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P06213 | Insulin receptor | CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(ccn3C(=O)C[NH+](C)C)cc2OC)nc2[nH]ccc12 | 531.572 | 2.6918 | 130.4 | 8 | 39 | 5 | 8 | 0.208162 |
3ekn | 2.2 | 2,008 | GS3 | A | 1 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P06213 | Insulin receptor | COc1cc(N2CC[NH+](C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 | 519.605 | 2.805 | 125.63 | 8 | 38 | 5 | 7 | 0.242409 |
3eko | 1.55 | 2,008 | PYU | B | 901 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | O=C(c1c(O)cc(O)cc1O)n1cccc1 | 219.196 | 1.2934 | 82.69 | 1 | 16 | 3 | 5 | 0.67453 |
3eko | 1.55 | 2,008 | PYU | A | 901 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1c(O)cc(O)cc1O)n1cccc1 | 219.196 | 1.2934 | 82.69 | 1 | 16 | 3 | 5 | 0.67453 |
3ekp | 2.15 | 2,009 | 478 | B | 200 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | P03369,P03369 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
3ekp | 2.15 | 2,009 | 478 | C | 200 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | P03369,P03369 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
3ekq | 2.2 | 2,009 | ROC | A | 100 | kd | = | 176 | nM | -6.754487 | MOAD | Kd=176.0nM | P03369,P03369 | Protease,Protease | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
3ekr | 2.0 | 2,008 | PY9 | A | 901 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P07900 | Heat shock protein HSP 90-alpha | Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc(O)cc1O | 297.354 | 3.38352 | 60.77 | 2 | 22 | 2 | 3 | 0.892973 |
3ekr | 2.0 | 2,008 | PY9 | B | 901 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P07900 | Heat shock protein HSP 90-alpha | Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc(O)cc1O | 297.354 | 3.38352 | 60.77 | 2 | 22 | 2 | 3 | 0.892973 |
3ekt | 1.97 | 2,009 | 017 | B | 200 | kd | = | 0.026 | nM | -10.585027 | MOAD | Kd=0.026nM | P03369,P03369 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
3ekt | 1.97 | 2,009 | 017 | D | 200 | kd | = | 0.026 | nM | -10.585027 | MOAD | Kd=0.026nM | P03369,P03369 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
3ekv | 1.75 | 2,009 | 478 | A | 200 | kd | = | 0.39 | nM | -9.408935 | MOAD | Kd=0.39nM | P03369,P03369 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
3ekw | 1.6 | 2,009 | DR7 | B | 100 | kd | = | 10.9 | nM | -7.962574 | MOAD | Kd=10.9nM | P03369,P03369 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 704.869 | 4.2116 | 171.22 | 14 | 51 | 5 | 9 | 0.154312 |
3ekx | 1.97 | 2,009 | 1UN | B | 201 | kd | = | 0.39 | nM | -9.408935 | MOAD | Kd=0.39nM | P03369,P03369 | Protease,Protease | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
3eky | 1.8 | 2,009 | DR7 | A | 100 | kd | = | 0.23 | nM | -9.638272 | MOAD | Kd=0.23nM | P03369,P03369 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 704.869 | 4.2116 | 171.22 | 14 | 51 | 5 | 9 | 0.154312 |
3el0 | 2.0 | 2,009 | 1UN | A | 201 | kd | = | 34.1 | nM | -7.467246 | MOAD | Kd=34.1nM | P03369,P03369 | Protease,Protease | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
3el1 | 1.7 | 2,009 | DR7 | A | 100 | kd | = | 0.23 | nM | -9.638272 | MOAD | Kd=0.23nM | P03369,P03369 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 704.869 | 4.2116 | 171.22 | 14 | 51 | 5 | 9 | 0.154312 |
3el4 | 2.0 | 2,009 | ROC | A | 100 | kd | = | 67.4 | nM | -7.17134 | MOAD | Kd=67.4nM | P03369,P03369 | Protease,Protease | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
3el5 | 1.6 | 2,009 | 1UN | B | 201 | kd | = | 18.9 | nM | -7.723538 | MOAD | Kd=18.9nM | P03369,P03369 | Protease,Protease | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 568.804 | 3.33052 | 103.1 | 9 | 40 | 5 | 5 | 0.29885 |
3el8 | 2.3 | 2,008 | PD5 | A | 601 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 | 455.444 | 5.3192 | 110.75 | 4 | 33 | 3 | 6 | 0.385769 |
3el9 | 1.6 | 2,009 | DR7 | A | 100 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | P03369,P03369 | Protease,Protease | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 704.869 | 4.2116 | 171.22 | 14 | 51 | 5 | 9 | 0.154312 |
3elc | 2.5 | 2,009 | F01 | A | 901 | kd | = | 2.02 | mM | -2.694649 | MOAD | Kd=2.02mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F | 261.209 | -2.4239 | 130.83 | 2 | 18 | 4 | 8 | 0.465468 |
3elc | 2.5 | 2,009 | F01 | B | 902 | kd | = | 2.02 | mM | -2.694649 | MOAD | Kd=2.02mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F | 261.209 | -2.4239 | 130.83 | 2 | 18 | 4 | 8 | 0.465468 |
3elc | 2.5 | 2,009 | F01 | C | 903 | kd | = | 2.02 | mM | -2.694649 | MOAD | Kd=2.02mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F | 261.209 | -2.4239 | 130.83 | 2 | 18 | 4 | 8 | 0.465468 |
3elm | 1.9 | 2,009 | 24F | A | 400 | ki | = | 0.19 | nM | -9.721246 | MOAD | Ki=0.19nM | P45452,P45452 | Collagenase 3,Collagenase 3 | CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1 | 509.626 | 2.4676 | 125.07 | 9 | 34 | 1 | 8 | 0.550416 |
3elm | 1.9 | 2,009 | 24F | B | 400 | ki | = | 0.19 | nM | -9.721246 | MOAD | Ki=0.19nM | P45452,P45452 | Collagenase 3,Collagenase 3 | CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1 | 509.626 | 2.4676 | 125.07 | 9 | 34 | 1 | 8 | 0.550416 |
3emg | 2.6 | 2,008 | 685 | A | 685 | ki | = | 9 | nM | -8.045757 | BindingDB | IC50=6.0nM,Ki=9nM | P43405 | Tyrosine-protein kinase SYK | Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1 | 397.504 | 3.37956 | 100.03 | 6 | 28 | 3 | 7 | 0.589583 |
3en3 | 2.43 | 2,009 | KAI | A | 999 | ki | = | 3,570 | nM | -5.447332 | BindingDB | EC50=47000nM,Ki=3570nM | P19493 | Glutamate receptor 4,Glutamate receptor | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3en6 | 2.39 | 2,008 | KS5 | B | 2 | ic50 | = | 0.235 | uM | -6.628932 | MOAD | ic50=0.235uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21 | 304.357 | 3.2046 | 82.51 | 2 | 23 | 1 | 6 | 0.614613 |
3ene | 2.4 | 2,008 | NPZ | A | 1 | ki | = | 0.57 | uM | -6.244125 | MOAD | Ki=0.57uM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21 | 275.315 | 2.7657 | 69.62 | 1 | 21 | 1 | 5 | 0.579631 |
3ens | 2.3 | 2,008 | ENS | B | 301 | ic50 | = | 8.9 | nM | -8.05061 | MOAD | ic50=8.9nM | P00742,P00742 | Factor X light chain,Activated factor Xa heavy chain | COC(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O | 512.998 | 2.73448 | 130.56 | 7 | 36 | 3 | 7 | 0.29515 |
3ens | 2.3 | 2,008 | ENS | D | 301 | ic50 | = | 8.9 | nM | -8.05061 | MOAD | ic50=8.9nM | P00742,P00742,P00742,P00742 | Factor X light chain,Factor X light chain,Activated factor Xa heavy chain,Activated factor Xa heavy chain | COC(=O)C(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O | 512.998 | 2.73448 | 130.56 | 7 | 36 | 3 | 7 | 0.29515 |
3eoc | 3.2 | 2,008 | T2A | A | 501 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | P24941 | Cell division protein kinase 2 | COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC | 391.431 | 3.86912 | 82.8 | 6 | 29 | 1 | 8 | 0.53413 |
3eoc | 3.2 | 2,008 | T2A | C | 501 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | P24941 | Cell division protein kinase 2 | COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC | 391.431 | 3.86912 | 82.8 | 6 | 29 | 1 | 8 | 0.53413 |
3eos | 1.78 | 2,009 | PK2 | A | 400 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2c(CC[NH2+]CC3CCCCC3)c3nc(N)[nH]c(=O)c3cc2[nH]1 | 370.481 | 1.1095 | 129.09 | 6 | 27 | 5 | 5 | 0.415157 |
3eou | 1.93 | 2,009 | PK3 | A | 500 | ki | = | 97 | nM | -7.013228 | MOAD | Ki=97.0nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2cc3c(=O)[nH]c(N)nc3c(CCO)c2[nH]1 | 274.284 | -0.0419 | 132.71 | 3 | 20 | 5 | 6 | 0.454857 |
3epa | 2.1 | 2,008 | PUT | A | 350 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | P17707,P17707 | S-adenosylmethionine decarboxylase alpha chain,S-adenosylmethionine decarboxylase beta chain | [NH3+]CCCC[NH3+] | 90.17 | -1.7496 | 55.28 | 3 | 6 | 2 | 0 | 0.386163 |
3epb | 1.75 | 2,008 | PUT | B | 350 | kd | = | 0.0001 | M | -4 | MOAD | Ka=10000.0M^-1 | P17707,P17707 | S-adenosylmethionine decarboxylase alpha chain,S-adenosylmethionine decarboxylase beta chain | [NH3+]CCCC[NH3+] | 90.17 | -1.7496 | 55.28 | 3 | 6 | 2 | 0 | 0.386163 |
3epw | 1.3 | 2,009 | JMQ | B | 1003 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12 | 281.292 | -3.2676 | 126.67 | 3 | 20 | 6 | 5 | 0.351882 |
3epw | 1.3 | 2,009 | JMQ | A | 1002 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12 | 281.292 | -3.2676 | 126.67 | 3 | 20 | 6 | 5 | 0.351882 |
3epx | 1.85 | 2,009 | IMQ | A | 1002 | ki | = | 10.8 | nM | -7.966576 | MOAD | Ki=10.8nM | Q9GPQ4,Q9GPQ4 | IAG-nucleoside hydrolase,IAG-nucleoside hydrolase | OC[C@@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1cccc2cccnc12 | 275.328 | -1.284 | 78.02 | 3 | 20 | 4 | 4 | 0.562373 |
3epx | 1.85 | 2,009 | IMQ | B | 1003 | ki | = | 10.8 | nM | -7.966576 | MOAD | Ki=10.8nM | Q9GPQ4,Q9GPQ4 | IAG-nucleoside hydrolase,IAG-nucleoside hydrolase | OC[C@@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1cccc2cccnc12 | 275.328 | -1.284 | 78.02 | 3 | 20 | 4 | 4 | 0.562373 |
3eq0 | 1.53 | 2,009 | 2TS | H | 901 | ki | = | 0.29 | nM | -9.537602 | BindingDB | Ki=0.290000nM | P00734,P00734 | Thrombin Heavy Chain,Thrombin Light Chain | NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C[NH3+] | 580.155 | -1.3791 | 186.86 | 13 | 39 | 6 | 4 | 0.096344 |
3eq9 | 2.47 | 2,009 | X97 | A | 711 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | P23687 | Prolyl endopeptidase | O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1 | 488.588 | 2.8756 | 90.03 | 7 | 36 | 1 | 4 | 0.607196 |
3eqg | 2.5 | 2,009 | 4BM | A | 1 | kd | = | 31 | nM | -7.508638 | BindingDB | IC50=15nM,Kd=31nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F | 482.196 | 2.4667 | 90.82 | 7 | 26 | 4 | 5 | 0.35996 |
3eqm | 2.9 | 2,008 | ASD | A | 601 | ki | = | 20 | nM | -7.69897 | BindingDB | IC50=300nM,Ki=20nM | P11511 | Cytochrome P450 19A1 | 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 |
3eqr | 2.0 | 2,008 | T74 | A | 1 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | Q07912 | Activated CDC42 kinase 1 | COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc21 | 515.686 | 4.12884 | 96.74 | 9 | 38 | 3 | 8 | 0.30843 |
3eqr | 2.0 | 2,008 | T74 | B | 1 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | Q07912,Q07912 | Activated CDC42 kinase 1,Activated CDC42 kinase 1 | COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc21 | 515.686 | 4.12884 | 96.74 | 9 | 38 | 3 | 8 | 0.30843 |
3er5 | 1.8 | 1,991 | PRO-LYS | I | 1-10 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P11838 | ENDOTHIAPEPSIN | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 1,269.541 | -3.617 | 443.76 | 37 | 91 | 14 | 15 | 0.019402 |
3erd | 2.03 | 1,999 | DES | B | 800 | ki | = | 0.128 | nM | -9.89279 | BindingDB | Ki=0.128000nM,IC50=0.330000nM,EC50=0.110000nM | P03372 | ESTROGEN RECEPTOR ALPHA | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | 268.356 | 4.8286 | 40.46 | 4 | 20 | 2 | 2 | 0.779698 |
3erd | 2.03 | 1,999 | DES | A | 600 | ki | = | 0.128 | nM | -9.89279 | BindingDB | Ki=0.128000nM,IC50=0.330000nM,EC50=0.110000nM | P03372 | ESTROGEN RECEPTOR ALPHA | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | 268.356 | 4.8286 | 40.46 | 4 | 20 | 2 | 2 | 0.779698 |
3erk | 2.1 | 1,999 | SB4 | A | 800 | ic50 | = | 18 | uM | -4.744727 | MOAD | ic50=18.0uM | P63086 | EXTRACELLULAR REGULATED KINASE 2 | Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1 | 339.398 | 1.6267 | 86.23 | 3 | 25 | 2 | 5 | 0.759236 |
3ern | 2.1 | 2,009 | CAR | A | 900 | kd | = | 18.91 | mM | -1.723308 | MOAD | Kd=18.91mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
3ern | 2.1 | 2,009 | CAR | B | 900 | kd | = | 18.91 | mM | -1.723308 | MOAD | Kd=18.91mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
3ern | 2.1 | 2,009 | CAR | C | 900 | kd | = | 18.91 | mM | -1.723308 | MOAD | Kd=18.91mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
3ern | 2.1 | 2,009 | CAR | D | 900 | kd | = | 18.91 | mM | -1.723308 | MOAD | Kd=18.91mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
3ern | 2.1 | 2,009 | CAR | E | 900 | kd | = | 18.91 | mM | -1.723308 | MOAD | Kd=18.91mM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 | 321.182 | -3.71 | 183.02 | 4 | 21 | 3 | 11 | 0.466027 |
3ert | 1.9 | 1,999 | OHT | A | 600 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | PROTEIN (ESTROGEN RECEPTOR ALPHA) | CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
3ess | 1.191 | 2,009 | 18N | A | 1 | ic50 | = | 411 | nM | -6.386158 | MOAD | ic50=411.0nM | Q5EK40 | Cholix toxin | O=C1NC(=O)c2cccc3cccc1c23 | 197.193 | 1.7234 | 46.17 | 0 | 15 | 1 | 2 | 0.653461 |
3etd | 2.5 | 2,009 | B1T | A | 552 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | P00366,P00366,P00366,P00366 | GLUD1 protein,GLUD1 protein,GLUD1 protein,GLUD1 protein | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 356.057 | 5.8626 | 40.46 | 2 | 19 | 2 | 3 | 0.707921 |
3etd | 2.5 | 2,009 | B1T | B | 552 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | P00366,P00366,P00366,P00366 | GLUD1 protein,GLUD1 protein,GLUD1 protein,GLUD1 protein | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 356.057 | 5.8626 | 40.46 | 2 | 19 | 2 | 3 | 0.707921 |
3etd | 2.5 | 2,009 | B1T | C | 552 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | P00366,P00366,P00366 | GLUD1 protein,GLUD1 protein,GLUD1 protein | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 356.057 | 5.8626 | 40.46 | 2 | 19 | 2 | 3 | 0.707921 |
3etd | 2.5 | 2,009 | B1T | D | 552 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | P00366,P00366,P00366,P00366 | GLUD1 protein,GLUD1 protein,GLUD1 protein,GLUD1 protein | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 356.057 | 5.8626 | 40.46 | 2 | 19 | 2 | 3 | 0.707921 |
3etd | 2.5 | 2,009 | B1T | E | 552 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | P00366,P00366,P00366,P00366 | GLUD1 protein,GLUD1 protein,GLUD1 protein,GLUD1 protein | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 356.057 | 5.8626 | 40.46 | 2 | 19 | 2 | 3 | 0.707921 |
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