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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4elf | 2.3 | 2,013 | 35I | A | 203 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elf | 2.3 | 2,013 | 35I | B | 203 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elf | 2.3 | 2,013 | 35I | C | 203 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elf | 2.3 | 2,013 | 35I | D | 203 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elf | 2.3 | 2,013 | 35I | E | 203 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elf | 2.3 | 2,013 | 35I | F | 203 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elf | 2.3 | 2,013 | 35I | G | 203 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elf | 2.3 | 2,013 | 35I | H | 202 | ki | = | 9.4 | nM | -8.026872 | MOAD | Ki=9.4nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 540.546 | 4.5221 | 128.95 | 8 | 39 | 2 | 8 | 0.402031 |
4elg | 2.101 | 2,013 | 52J | A | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52J | B | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52I | B | 204 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52J | C | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52J | D | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52J | E | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52J | F | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52I | G | 204 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3[C@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52J | G | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elg | 2.101 | 2,013 | 52J | H | 201 | ki | = | 6.9 | nM | -8.161151 | MOAD | Ki=6.9nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 500.603 | 4.2257 | 128.95 | 8 | 37 | 2 | 8 | 0.442968 |
4elh | 2.103 | 2,013 | 53I | A | 202 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53I | B | 202 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53I | C | 202 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53I | D | 201 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53J | D | 204 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53I | E | 201 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53I | F | 201 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53I | G | 201 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4elh | 2.103 | 2,013 | 53I | H | 201 | ki | = | 8.2 | nM | -8.086186 | MOAD | Ki=8.2nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 498.587 | 4.1458 | 128.95 | 7 | 37 | 2 | 8 | 0.369806 |
4em7 | 1.9 | 2,012 | 0RA | A | 301 | ic50 | = | 7.7 | uM | -5.113509 | MOAD | ic50=7.7uM | G6TGY9 | DNA topoisomerase IV, B subunit | O=C([O-])CCc1cccc(-c2cnc3[nH]ccc3c2)c1 | 265.292 | 1.9124 | 68.81 | 4 | 20 | 1 | 3 | 0.783091 |
4ema | 2.545 | 2,013 | BRL | A | 601 | 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 |
4emi | 1.806 | 2,012 | NAD | A | 502 | kd | = | 41 | uM | -4.387216 | MOAD | Kd=41.0uM | A5W4E9 | TodA | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
4emt | 1.5 | 2,012 | C2E | A | 401 | kd | = | 4.63 | uM | -5.334419 | MOAD | Kd=4.63uM | Q86WV6,Q86WV6 | Transmembrane protein 173,Transmembrane protein 173 | 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 |
4emv | 1.7 | 2,012 | 0R9 | A | 301 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | G6TGY9 | DNA topoisomerase IV, B subunit | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)[O-])c3)cnc2[nH]1 | 443.365 | 1.9426 | 128.62 | 5 | 32 | 2 | 7 | 0.485179 |
4en4 | 2.15 | 2,012 | GT0 | A | 405 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | O00764 | Pyridoxal kinase | COCc1c(CO)cnc(C)c1O | 183.207 | 0.73432 | 62.58 | 3 | 13 | 2 | 4 | 0.724914 |
4en4 | 2.15 | 2,012 | GT0 | B | 414 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | O00764 | Pyridoxal kinase | COCc1c(CO)cnc(C)c1O | 183.207 | 0.73432 | 62.58 | 3 | 13 | 2 | 4 | 0.724914 |
4eo3 | 1.649 | 2,012 | FMN | A | 401 | kd | = | 68 | nM | -7.167491 | MOAD | Kd=68.0nM | Q9WYL7,Q9WYL7 | Bacterioferritin comigratory protein/NADH dehydrogenase,Bacterioferritin comigratory protein/NADH dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
4eo3 | 1.649 | 2,012 | FMN | B | 401 | kd | = | 68 | nM | -7.167491 | MOAD | Kd=68.0nM | Q9WYL7,Q9WYL7 | Bacterioferritin comigratory protein/NADH dehydrogenase,Bacterioferritin comigratory protein/NADH dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
4eo6 | 1.791 | 2,012 | 0S2 | A | 600 | kd | = | 0.002 | uM | -8.69897 | MOAD | Kd=0.002uM | P26663 | RNA-directed RNA polymerase | CC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 388.553 | 4.0769 | 60.44 | 4 | 27 | 0 | 4 | 0.730435 |
4eo6 | 1.791 | 2,012 | 0S2 | B | 600 | kd | = | 0.002 | uM | -8.69897 | MOAD | Kd=0.002uM | P26663 | RNA-directed RNA polymerase | CC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 388.553 | 4.0769 | 60.44 | 4 | 27 | 0 | 4 | 0.730435 |
4eo8 | 1.798 | 2,012 | 0S3 | A | 600 | kd | = | 0.007 | uM | -8.154902 | MOAD | Kd=0.007uM | P26663 | RNA-directed RNA polymerase | CN(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 389.541 | 3.1451 | 63.68 | 4 | 27 | 0 | 5 | 0.586166 |
4eo8 | 1.798 | 2,012 | 0S3 | B | 600 | kd | = | 0.007 | uM | -8.154902 | MOAD | Kd=0.007uM | P26663 | RNA-directed RNA polymerase | CN(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 389.541 | 3.1451 | 63.68 | 4 | 27 | 0 | 5 | 0.586166 |
4eoh | 2.1 | 2,012 | TEP | A | 402 | ki | = | 50 | uM | -4.30103 | MOAD | Ki=50.0uM | O00764 | Pyridoxal Kinase | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 180.167 | -1.0397 | 72.68 | 0 | 13 | 1 | 5 | 0.562472 |
4eoh | 2.1 | 2,012 | TEP | B | 402 | ki | = | 50 | uM | -4.30103 | MOAD | Ki=50.0uM | O00764 | Pyridoxal Kinase | Cn1c(=O)c2[nH]cnc2n(C)c1=O | 180.167 | -1.0397 | 72.68 | 0 | 13 | 1 | 5 | 0.562472 |
4eoi | 2.0 | 2,013 | 1RO | A | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eoi | 2.0 | 2,013 | 1RO | C | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eok | 2.57 | 2,013 | 4SP | A | 301 | kd | = | 1,310 | nM | -5.882729 | BindingDB | IC50=6.0nM,Ki=6.0nM,Kd=1310nM | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
4eok | 2.57 | 2,013 | 4SP | C | 301 | kd | = | 1,310 | nM | -5.882729 | BindingDB | IC50=6.0nM,Ki=6.0nM,Kd=1310nM | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
4eol | 2.4 | 2,013 | 1RO | A | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eol | 2.4 | 2,013 | 1RO | C | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eon | 2.4 | 2,013 | 1RO | A | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eon | 2.4 | 2,013 | 1RO | C | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eop | 1.99 | 2,013 | 1RO | A | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eop | 1.99 | 2,013 | 1RO | C | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eor | 2.2 | 2,013 | 4SP | A | 301 | ki | = | 500 | nM | -6.30103 | MOAD | Ki=500.0nM | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
4eor | 2.2 | 2,013 | 4SP | C | 301 | ki | = | 500 | nM | -6.30103 | MOAD | Ki=500.0nM | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
4eos | 2.57 | 2,013 | 1RO | A | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eos | 2.57 | 2,013 | 1RO | C | 301 | ki | = | 340 | nM | -6.468521 | BindingDB | IC50=253nM,Ki=340nM | P24941 | Cyclin-dependent kinase 2 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | 351.456 | 4.0564 | 54.35 | 3 | 24 | 1 | 5 | 0.723259 |
4eox | 1.783 | 2,012 | 0S5 | P | 302 | ic50 | = | 0.28 | nM | -9.552842 | MOAD | ic50=0.28nM | Q8DP79 | Peptide deformylase | O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)c1ccccc1 | 415.49 | 1.9781 | 107.02 | 8 | 30 | 2 | 5 | 0.292199 |
4epw | 1.7 | 2,012 | 0QV | A | 203 | kd | = | 420,000 | nM | -3.376751 | BindingDB | Kd=420000nM | P01116 | GTPase KRas | OC1CCN(C(=S)c2c[nH]c3ccccc23)CC1 | 260.362 | 2.3001 | 39.26 | 1 | 18 | 2 | 2 | 0.772869 |
4epy | 1.801 | 2,012 | 0QY | A | 203 | kd | = | 340 | uM | -3.468521 | MOAD | Kd=340.0uM | P01116 | GTPase KRas | O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[C@@H]1CCC[NH2+]1 | 360.441 | 2.2993 | 90.18 | 4 | 27 | 4 | 2 | 0.449768 |
4eqc | 2.01 | 2,013 | XR1 | A | 601 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | Q13153 | Serine/threonine-protein kinase PAK 1 | CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21 | 559.119 | 4.3336 | 80.38 | 6 | 39 | 2 | 8 | 0.322786 |
4er0 | 2.5 | 2,012 | AW1 | A | 501 | kd | = | 130 | nM | -6.886057 | BindingDB | Kd=130nM,IC50=100nM,EC50=9.0nM,Ki=0.720000nM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | CC(C)[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 541.677 | 0.8303 | 164.88 | 9 | 39 | 6 | 9 | 0.216878 |
4er1 | 2.0 | 1,991 | 0ZP | E | 327 | ki | = | 0.24 | uM | -6.619789 | MOAD | Ki=0.24uM | P11838 | ENDOTHIAPEPSIN | CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 | 814.128 | 8.8758 | 136.21 | 21 | 60 | 5 | 5 | 0.050465 |
4er3 | 2.4 | 2,012 | 0QK | A | 401 | kd | = | 0.25 | nM | -9.60206 | BindingDB | Ki=0.300000nM,IC50=0.400000nM,EC50=9.0nM,Kd=0.250000nM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | CC(C)[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | 540.689 | 1.4353 | 151.99 | 9 | 39 | 6 | 8 | 0.224701 |
4er5 | 2.57 | 2,012 | 0QK | A | 501 | kd | = | 0.25 | nM | -9.60206 | BindingDB | Ki=0.300000nM,IC50=0.400000nM,EC50=9.0nM,Kd=0.250000nM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | CC(C)[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | 540.689 | 1.4353 | 151.99 | 9 | 39 | 6 | 8 | 0.224701 |
4er6 | 2.3 | 2,012 | AW2 | A | 502 | kd | = | 0.06 | nM | -10.221849 | BindingDB | Kd=0.060000nM,IC50=8.8nM,EC50=9.0nM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | CC(C)[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O | 619.585 | 2.1978 | 151.99 | 9 | 40 | 6 | 8 | 0.201071 |
4ere | 1.8 | 2,012 | 0R2 | A | 201 | ic50 | = | 4.2 | nM | -8.376751 | MOAD | ic50=4.2nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 519.445 | 4.9271 | 86.74 | 7 | 35 | 0 | 5 | 0.484695 |
4ere | 1.8 | 2,012 | 0R2 | B | 201 | ic50 | = | 4.2 | nM | -8.376751 | MOAD | ic50=4.2nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 519.445 | 4.9271 | 86.74 | 7 | 35 | 0 | 5 | 0.484695 |
4erf | 2.0 | 2,012 | 0R3 | A | 201 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 477.408 | 4.3563 | 80.67 | 7 | 32 | 1 | 4 | 0.642991 |
4erf | 2.0 | 2,012 | 0R3 | C | 201 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 477.408 | 4.3563 | 80.67 | 7 | 32 | 1 | 4 | 0.642991 |
4erf | 2.0 | 2,012 | 0R3 | E | 201 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 477.408 | 4.3563 | 80.67 | 7 | 32 | 1 | 4 | 0.642991 |
4erk | 2.2 | 1,999 | OLO | A | 800 | ic50 | = | 27 | uM | -4.568636 | MOAD | ic50=27.0uM | P63086 | EXTRACELLULAR REGULATED KINASE 2 | Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21 | 298.35 | 1.3796 | 87.89 | 6 | 22 | 3 | 7 | 0.637033 |
4esi | 1.87 | 2,012 | 0RB | A | 301 | ic50 | = | 70 | uM | -4.154902 | MOAD | ic50=70.0uM | P02879 | Ricin | Nc1nc(=O)c2ncc(C(=O)NCc3cnn[nH]3)nc2[nH]1 | 287.243 | -1.6566 | 168.22 | 3 | 21 | 4 | 8 | 0.443484 |
4etz | 2.05 | 2,012 | C2E | A | 501 | kd | ~ | 0.5 | uM | -6.30103 | MOAD | Kd~0.5uM | Q9HZE7 | PelD | 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 |
4etz | 2.05 | 2,012 | C2E | B | 501 | kd | ~ | 0.5 | uM | -6.30103 | MOAD | Kd~0.5uM | Q9HZE7 | PelD | 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 |
4eu0 | 1.7 | 2,012 | C2E | A | 501 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | Q9HZE7 | PelD | 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 |
4eu7 | 1.7 | 2,012 | CIT | A | 2502 | ki | = | 150 | mM | -0.823909 | MOAD | Ki=150.0mM | B3EY95 | Succinyl-CoA:acetate coenzyme A transferase | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
4eu7 | 1.7 | 2,012 | CIT | B | 2502 | ki | = | 150 | mM | -0.823909 | MOAD | Ki=150.0mM | B3EY95 | Succinyl-CoA:acetate coenzyme A transferase | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
4eut | 2.6 | 2,012 | BX7 | A | 401 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2,Q9UHD2 | Serine/threonine-protein kinase TBK1,Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4eut | 2.6 | 2,012 | BX7 | B | 401 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2,Q9UHD2 | Serine/threonine-protein kinase TBK1,Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4euu | 1.8 | 2,012 | BX7 | A | 401 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2,Q9UHD2 | Serine/threonine-protein kinase TBK1,Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4euu | 1.8 | 2,012 | BX7 | B | 401 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2,Q9UHD2 | Serine/threonine-protein kinase TBK1,Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4euv | 2.0 | 2,012 | C2E | A | 501 | kd | ~ | 0.5 | uM | -6.30103 | MOAD | Kd~0.5uM | Q9HZE7 | PelD | 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 |
4eux | 2.14 | 2,012 | HW1 | A | 803 | ki | = | 0.038 | uM | -7.420216 | MOAD | Ki=0.038uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCO[C@H]2C[NH2+]C[C@H]2Cc2cc(C)cc(N)n2)c1 | 384.548 | 1.79174 | 103.66 | 9 | 28 | 3 | 5 | 0.571992 |
4eux | 2.14 | 2,012 | HW1 | B | 804 | ki | = | 0.038 | uM | -7.420216 | MOAD | Ki=0.038uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCO[C@H]2C[NH2+]C[C@H]2Cc2cc(C)cc(N)n2)c1 | 384.548 | 1.79174 | 103.66 | 9 | 28 | 3 | 5 | 0.571992 |
4ew3 | 1.702 | 2,013 | DXZ | A | 304 | ki | = | 0.18 | uM | -6.744727 | MOAD | Ki=0.18uM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 475.527 | -1.2603 | 207.15 | 12 | 33 | 4 | 10 | 0.286262 |
4ewh | 2.5 | 2,012 | T77 | A | 401 | ki | = | 0.0003 | uM | -9.522879 | MOAD | Ki=0.0003uM | Q07912 | Activated CDC42 kinase 1 | C[NH+](C)CCOc1ccc(-c2[nH]c3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1 | 492.694 | 4.0332 | 67.27 | 9 | 34 | 3 | 6 | 0.327837 |
4ewh | 2.5 | 2,012 | T77 | B | 401 | ki | = | 0.0003 | uM | -9.522879 | MOAD | Ki=0.0003uM | Q07912 | Activated CDC42 kinase 1 | C[NH+](C)CCOc1ccc(-c2[nH]c3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1 | 492.694 | 4.0332 | 67.27 | 9 | 34 | 3 | 6 | 0.327837 |
4ewn | 1.903 | 2,012 | 0VR | D | 400 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | Q9X0C6 | Imidazole glycerol phosphate synthase subunit HisF | O=C([O-])c1ccccc1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 348.224 | -3.61 | 185.27 | 9 | 23 | 4 | 10 | 0.32469 |
4ewo | 1.8 | 2,012 | 996 | A | 501 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2nn(CC(C)(C)C)cc21 | 441.64 | 2.6144 | 83.76 | 8 | 32 | 3 | 4 | 0.588809 |
4ewq | 2.1 | 2,012 | GG5 | A | 401 | ki | = | 600 | nM | -6.221849 | BindingDB | Ki=600nM,IC50=67nM | Q16539 | Mitogen-activated protein kinase 14 | Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1 | 239.253 | 3.2778 | 41.57 | 2 | 18 | 1 | 2 | 0.745211 |
4ews | 2.59 | 2,012 | 0RP | A | 507 | ic50 | = | 39 | nM | -7.408935 | BindingDB | IC50=39nM | P11597 | CETP | CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC | 600.478 | 8.1979 | 59.08 | 5 | 41 | 0 | 4 | 0.324939 |
4exg | 1.8 | 2,012 | 916 | A | 500 | ic50 | = | 8.5 | nM | -8.070581 | MOAD | ic50=8.5nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 | 459.676 | 3.6106 | 75.17 | 8 | 32 | 3 | 4 | 0.564508 |
4exs | 2.4 | 2,012 | X8Z | A | 301 | ki | = | 39 | uM | -4.408935 | MOAD | Ki=39.0uM | C7C422 | Beta-lactamase NDM-1 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
4exs | 2.4 | 2,012 | X8Z | B | 301 | ki | = | 39 | uM | -4.408935 | MOAD | Ki=39.0uM | C7C422 | Beta-lactamase NDM-1 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
4ey5 | 2.3012 | 2,012 | HUP | A | 604 | ic50 | = | 260 | nM | -6.585027 | BindingDB | IC50=260nM | P22303 | Acetylcholinesterase | CC=C1[C@H]2C=C(C)C[C@]1([NH3+])c1ccc(=O)[nH]c1C2 | 243.33 | 1.2807 | 60.5 | 0 | 18 | 2 | 1 | 0.662515 |
4ey5 | 2.3012 | 2,012 | HUP | B | 605 | ic50 | = | 260 | nM | -6.585027 | BindingDB | IC50=260nM | P22303 | Acetylcholinesterase | CC=C1[C@H]2C=C(C)C[C@]1([NH3+])c1ccc(=O)[nH]c1C2 | 243.33 | 1.2807 | 60.5 | 0 | 18 | 2 | 1 | 0.662515 |
4ey6 | 2.3983 | 2,012 | GNT | A | 604 | ki | = | 62 | nM | -7.207608 | BindingDB | IC50=800nM,Ki=62nM,EC50=1100nM | P22303 | Acetylcholinesterase | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2 | 288.367 | 0.4332 | 43.13 | 1 | 21 | 2 | 3 | 0.736803 |
4ey6 | 2.3983 | 2,012 | GNT | B | 605 | ki | = | 62 | nM | -7.207608 | BindingDB | IC50=800nM,Ki=62nM,EC50=1100nM | P22303 | Acetylcholinesterase | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2 | 288.367 | 0.4332 | 43.13 | 1 | 21 | 2 | 3 | 0.736803 |
4ey7 | 2.3509 | 2,012 | E20 | A | 604 | ki | = | 20.5 | nM | -7.688246 | BindingDB | IC50=10.0nM,Ki=20.5nM,EC50=43nM | P22303 | Acetylcholinesterase | COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2 | 380.508 | 2.944 | 39.97 | 6 | 28 | 1 | 3 | 0.83765 |
4ey7 | 2.3509 | 2,012 | E20 | B | 605 | ki | = | 20.5 | nM | -7.688246 | BindingDB | IC50=10.0nM,Ki=20.5nM,EC50=43nM | P22303 | Acetylcholinesterase | COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2 | 380.508 | 2.944 | 39.97 | 6 | 28 | 1 | 3 | 0.83765 |
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