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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4mg9 | 2.0 | 2,014 | 27K | B | 601 | ic50 | = | 1,420 | nM | -5.847712 | BindingDB | IC50=1420nM | P03372 | Estrogen receptor | CCCCOC(=O)c1ccc(O)cc1 | 194.23 | 2.3491 | 46.53 | 4 | 14 | 1 | 3 | 0.590786 |
4mgd | 1.9 | 2,014 | 27N | A | 601 | ic50 | = | 43 | nM | -7.366532 | BindingDB | EC50=31nM,IC50=43nM | P03372 | Estrogen receptor | Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 | 317.599 | 4.5999 | 40.46 | 2 | 19 | 2 | 2 | 0.794714 |
4mgd | 1.9 | 2,014 | 27N | B | 601 | ic50 | = | 43 | nM | -7.366532 | BindingDB | EC50=31nM,IC50=43nM | P03372 | Estrogen receptor | Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 | 317.599 | 4.5999 | 40.46 | 2 | 19 | 2 | 2 | 0.794714 |
4mh7 | 2.51 | 2,014 | MH7 | A | 906 | ic50 | = | 5,900 | nM | -5.229148 | BindingDB | IC50=5900nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@H]2CC[C@H](O)CC2)n1 | 377.533 | 3.2761 | 90.38 | 10 | 27 | 3 | 6 | 0.54225 |
4mha | 2.59 | 2,014 | 4MH | A | 904 | ic50 | = | 5.2 | nM | -8.283997 | BindingDB | IC50=5.2nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 | 476.603 | 1.9814 | 159.33 | 10 | 33 | 5 | 8 | 0.325499 |
4mha | 2.59 | 2,014 | 4MH | B | 905 | ic50 | = | 5.2 | nM | -8.283997 | BindingDB | IC50=5.2nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 | 476.603 | 1.9814 | 159.33 | 10 | 33 | 5 | 8 | 0.325499 |
4mho | 2.0 | 2,014 | 26M | A | 901 | ki | = | 8.25 | uM | -5.083546 | MOAD | Ki=8.25uM | P00489 | Glycogen phosphorylase, muscle form | O=C(COc1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 389.404 | -0.3515 | 128.48 | 6 | 28 | 5 | 7 | 0.456713 |
4mhs | 2.0 | 2,014 | 26Q | A | 901 | ki | = | 5.14 | uM | -5.289037 | MOAD | Ki=5.14uM | P00489 | Glycogen phosphorylase, muscle form | O=C(/C=C/c1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 385.416 | 0.2829 | 119.25 | 5 | 28 | 5 | 6 | 0.472003 |
4mi3 | 2.15 | 2,014 | 26R | A | 901 | ki | = | 75.29 | uM | -4.123263 | MOAD | Ki=75.29uM | P00489 | Glycogen phosphorylase, muscle form | CC(C)c1ccc(C[C@@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 367.442 | -0.0953 | 119.25 | 6 | 26 | 5 | 6 | 0.479236 |
4mi6 | 1.9 | 2,014 | 26V | A | 901 | ki | = | 48.68 | uM | -4.312649 | MOAD | Ki=48.68uM | P00489 | Glycogen phosphorylase, muscle form | O=C(CCCc1ccc2c(c1)CCCC2)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 379.453 | -0.1958 | 119.25 | 6 | 27 | 5 | 6 | 0.467228 |
4mi9 | 1.85 | 2,014 | 26W | A | 901 | ki | = | 376.87 | uM | -3.423808 | MOAD | Ki=376.87uM | P00489 | Glycogen phosphorylase, muscle form | CCc1ccc([C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 353.415 | -0.3413 | 119.25 | 6 | 25 | 5 | 6 | 0.477302 |
4mib | 2.3 | 2,014 | 28M | A | 602 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)cc12 | 484.622 | 3.2717 | 104.39 | 6 | 34 | 2 | 6 | 0.556523 |
4mib | 2.3 | 2,014 | 28M | B | 601 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)cc12 | 484.622 | 3.2717 | 104.39 | 6 | 34 | 2 | 6 | 0.556523 |
4mic | 2.45 | 2,014 | 26Y | A | 901 | ki | = | 4.98 | uM | -5.302771 | MOAD | Ki=4.98uM | P00489 | Glycogen phosphorylase, muscle form | CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 351.399 | -0.2607 | 119.25 | 5 | 25 | 5 | 6 | 0.466448 |
4mjo | 2.4 | 2,013 | 2C1 | A | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjo | 2.4 | 2,013 | 2C1 | B | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjo | 2.4 | 2,013 | 2C1 | C | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjo | 2.4 | 2,013 | 2C1 | D | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjo | 2.4 | 2,013 | 2C1 | E | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjo | 2.4 | 2,013 | 2C1 | F | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjo | 2.4 | 2,013 | 2C1 | G | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjo | 2.4 | 2,013 | 2C1 | H | 401 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | 506.404 | 2.66462 | 138.52 | 7 | 29 | 4 | 7 | 0.455661 |
4mjp | 1.855 | 2,013 | 27O | B | 403 | ki | = | 131 | uM | -3.882729 | MOAD | Ki=131.0uM | P0A988 | DNA polymerase III subunit beta | C[C@@H](C(=O)[O-])c1ccc(C2CCCCC2)c2ccccc12 | 281.375 | 3.7409 | 40.13 | 3 | 21 | 0 | 2 | 0.859469 |
4mjq | 1.73 | 2,013 | 27R | A | 401 | ki | = | 193 | uM | -3.714443 | MOAD | Ki=193.0uM | P0A988 | DNA polymerase III subunit beta | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1 | 333.161 | 1.5547 | 83.22 | 4 | 20 | 1 | 4 | 0.679774 |
4mjr | 1.62 | 2,013 | 0LA | A | 404 | ki | = | 283 | uM | -3.548214 | MOAD | Ki=283.0uM | P0A988 | DNA polymerase III subunit beta | C[C@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12 | 272.711 | 2.8279 | 55.92 | 2 | 19 | 1 | 2 | 0.779807 |
4mk0 | 2.4 | 2,014 | 29X | A | 702 | ic50 | = | 6.3 | uM | -5.200659 | MOAD | ic50=6.3uM | P25098 | Beta-adrenergic receptor kinase 1 | O=C1N=Cc2cc(OC[C@@H]3C[NH2+]CC[C@H]3c3ccc(F)cc3)ccc21 | 339.39 | 2.1443 | 55.27 | 4 | 25 | 1 | 2 | 0.927866 |
4mk1 | 1.85 | 2,013 | 27Y | A | 307 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | M9V5A4 | POLYMERASE PA | O=c1[nH]cc(Br)cc1O | 189.996 | 0.843 | 53.09 | 0 | 9 | 2 | 2 | 0.636336 |
4mk1 | 1.85 | 2,013 | 27Y | A | 309 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | M9V5A4 | POLYMERASE PA | O=c1[nH]cc(Br)cc1O | 189.996 | 0.843 | 53.09 | 0 | 9 | 2 | 2 | 0.636336 |
4mk1 | 1.85 | 2,013 | 27Y | A | 308 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | M9V5A4 | POLYMERASE PA | O=c1[nH]cc(Br)cc1O | 189.996 | 0.843 | 53.09 | 0 | 9 | 2 | 2 | 0.636336 |
4mk2 | 1.85 | 2,013 | 28B | A | 306 | ic50 | = | 0.73 | uM | -6.136677 | MOAD | ic50=0.73uM | M9V5A4 | POLYMERASE PA | N#Cc1cccc(-c2c[nH]c(=O)c(O)c2)c1 | 212.208 | 1.61918 | 76.88 | 1 | 16 | 2 | 3 | 0.753541 |
4mk5 | 1.9 | 2,013 | 28A | A | 306 | ic50 | = | 0.45 | uM | -6.346787 | MOAD | ic50=0.45uM | M9V5A4 | POLYMERASE PA | COc1cccc(C2=NC(=O)C(O)=CC2)c1 | 217.224 | 1.8565 | 58.89 | 2 | 16 | 1 | 3 | 0.822012 |
4mk8 | 2.09 | 2,013 | 28Q | A | 602 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 454.592 | 4.5047 | 88.26 | 7 | 32 | 2 | 4 | 0.549987 |
4mk8 | 2.09 | 2,013 | 28Q | B | 604 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 454.592 | 4.5047 | 88.26 | 7 | 32 | 2 | 4 | 0.549987 |
4mk9 | 2.05 | 2,013 | 28R | A | 601 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(-c2nc3cc(NS(C)(=O)=O)ccc3o2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 467.547 | 4.5277 | 114.29 | 5 | 33 | 2 | 6 | 0.445766 |
4mk9 | 2.05 | 2,013 | 28R | B | 602 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(-c2nc3cc(NS(C)(=O)=O)ccc3o2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 467.547 | 4.5277 | 114.29 | 5 | 33 | 2 | 6 | 0.445766 |
4mka | 2.05 | 2,013 | 2AY | A | 602 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 494.569 | 4.4929 | 118.47 | 5 | 35 | 2 | 6 | 0.421932 |
4mka | 2.05 | 2,013 | 2AY | B | 603 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 494.569 | 4.4929 | 118.47 | 5 | 35 | 2 | 6 | 0.421932 |
4mkb | 1.9 | 2,013 | 28V | A | 601 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C | 453.564 | 4.2849 | 101.15 | 6 | 32 | 2 | 5 | 0.542528 |
4mkb | 1.9 | 2,013 | 28V | B | 601 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P26663 | RNA-DIRECTED RNA POLYMERASE | COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C | 453.564 | 4.2849 | 101.15 | 6 | 32 | 2 | 5 | 0.542528 |
4mkc | 2.01 | 2,014 | 4MK | A | 1503 | kd | = | 1.3 | nM | -8.886057 | BindingDB | IC50=<5.00nM,Ki=3700nM,EC50=3490nM,Kd=1.3nM | Q9UM73 | ALK tyrosine kinase receptor | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CC[NH2+]CC1 | 559.156 | 5.33572 | 109.82 | 9 | 38 | 3 | 7 | 0.325155 |
4mkt | 1.618 | 2,014 | 1V6 | A | 703 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P09960 | Leukotriene A-4 hydrolase | Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1 | 266.369 | 3.9831 | 38.91 | 3 | 19 | 1 | 3 | 0.778352 |
4mle | 2.6 | 2,013 | VO1 | A | 502 | ec50 | = | 5,800 | nM | -5.236572 | BindingDB | EC50=5800nM | P35557 | Glucokinase | Cc1csc(Nc2ncccc2OCc2ccccc2)n1 | 297.383 | 4.16912 | 47.04 | 5 | 21 | 1 | 5 | 0.767543 |
4mlh | 2.9 | 2,013 | VO2 | A | 502 | ec50 | = | 2,640 | nM | -5.578396 | BindingDB | EC50=2640nM | P35557 | Glucokinase | Cc1cnc(Nc2nc(C)cs2)c(OCc2ccccc2)c1 | 311.41 | 4.47754 | 47.04 | 5 | 22 | 1 | 5 | 0.754546 |
4mlt | 2.0 | 2,014 | TM4 | A | 303 | ki | = | 1.4 | mM | -2.853872 | MOAD | Ki=1.4mM | P00918 | Carbonic anhydrase 2 | Cc1occc(=S)c1O | 142.179 | 2.02311 | 33.37 | 0 | 9 | 1 | 3 | 0.562443 |
4mlx | 1.65 | 2,014 | TM7 | A | 303 | ki | = | 0.65 | mM | -3.187087 | MOAD | Ki=0.65mM | P00918 | Carbonic anhydrase 2 | Cc1cc(=S)c(O)co1 | 142.179 | 2.02311 | 33.37 | 0 | 9 | 1 | 3 | 0.562443 |
4mme | 2.5 | 2,013 | 29Q | A | 603 | kd | = | 318 | nM | -6.497573 | MOAD | Kd=318.0nM | O67854 | Transporter | O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=[NH+]CCN21 | 285.754 | 0.6898 | 37.44 | 1 | 20 | 2 | 2 | 0.809006 |
4mme | 2.5 | 2,013 | 29Q | B | 603 | kd | = | 318 | nM | -6.497573 | MOAD | Kd=318.0nM | O67854 | Transporter | O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=[NH+]CCN21 | 285.754 | 0.6898 | 37.44 | 1 | 20 | 2 | 2 | 0.809006 |
4mmm | 1.47 | 2,014 | BP7 | A | 201 | kd | = | 150 | uM | -3.823909 | MOAD | Kd=150.0uM | P30044,P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | Oc1ccc(-c2ccccc2)cc1O | 186.21 | 2.7648 | 40.46 | 1 | 14 | 2 | 2 | 0.672099 |
4mmm | 1.47 | 2,014 | BP7 | C | 201 | kd | = | 150 | uM | -3.823909 | MOAD | Kd=150.0uM | P30044,P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | Oc1ccc(-c2ccccc2)cc1O | 186.21 | 2.7648 | 40.46 | 1 | 14 | 2 | 2 | 0.672099 |
4mmp | 1.57 | 2,014 | SLB | A | 401 | kd | = | 19.7 | nM | -7.705534 | MOAD | Kd=19.7nM | K0Y3H9 | Sialic Acid Binding Protein | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O | 308.263 | -5.2065 | 179.61 | 5 | 21 | 6 | 9 | 0.289142 |
4mne | 2.8483 | 2,014 | 573 | A | 903 | ic50 | = | 35 | nM | -7.455932 | BindingDB | EC50=7.2nM,IC50=35nM | Q02750,P15056 | Dual specificity mitogen-activated protein kinase kinase 1,Serine/threonine-protein kinase B-raf | C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F | 489.216 | 3.4964 | 96.62 | 6 | 27 | 3 | 6 | 0.362659 |
4mne | 2.8483 | 2,014 | 573 | D | 903 | ic50 | = | 35 | nM | -7.455932 | BindingDB | EC50=7.2nM,IC50=35nM | P15056,Q02750 | Serine/threonine-protein kinase B-raf,Dual specificity mitogen-activated protein kinase kinase 1 | C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F | 489.216 | 3.4964 | 96.62 | 6 | 27 | 3 | 6 | 0.362659 |
4mne | 2.8483 | 2,014 | 573 | E | 903 | ic50 | = | 35 | nM | -7.455932 | BindingDB | EC50=7.2nM,IC50=35nM | Q02750,P15056 | Dual specificity mitogen-activated protein kinase kinase 1,Serine/threonine-protein kinase B-raf | C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F | 489.216 | 3.4964 | 96.62 | 6 | 27 | 3 | 6 | 0.362659 |
4mne | 2.8483 | 2,014 | 573 | H | 903 | ic50 | = | 35 | nM | -7.455932 | BindingDB | EC50=7.2nM,IC50=35nM | Q02750,P15056 | Dual specificity mitogen-activated protein kinase kinase 1,Serine/threonine-protein kinase B-raf | C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F | 489.216 | 3.4964 | 96.62 | 6 | 27 | 3 | 6 | 0.362659 |
4mne | 2.8483 | 2,014 | 573 | H | 904 | ic50 | = | 35 | nM | -7.455932 | BindingDB | EC50=7.2nM,IC50=35nM | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F | 489.216 | 3.4964 | 96.62 | 6 | 27 | 3 | 6 | 0.362659 |
4mnf | 2.802 | 2,014 | 29L | A | 801 | ki | = | 0.13 | nM | -9.886057 | BindingDB | IC50=0.170000nM,Ki=0.130000nM | P15056 | Serine/threonine-protein kinase B-raf | OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1 | 334.379 | 2.7289 | 83.53 | 4 | 25 | 2 | 6 | 0.56751 |
4mnf | 2.802 | 2,014 | 29L | B | 801 | ki | = | 0.13 | nM | -9.886057 | BindingDB | IC50=0.170000nM,Ki=0.130000nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1 | 334.379 | 2.7289 | 83.53 | 4 | 25 | 2 | 6 | 0.56751 |
4mnp | 2.5 | 2,014 | SLB | A | 401 | kd | = | 45.5 | nM | -7.341989 | MOAD | Kd=45.5nM | Q8RDN9 | N-acetylneuraminate-binding protein | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O | 308.263 | -5.2065 | 179.61 | 5 | 21 | 6 | 9 | 0.289142 |
4mo8 | 1.85 | 2,013 | 2VQ | A | 302 | ki | = | 10.1 | nM | -7.995679 | MOAD | Ki=10.1nM | P00918 | Carbonic anhydrase 2 | Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O | 249.252 | -1.10718 | 133.15 | 5 | 16 | 2 | 6 | 0.503973 |
4mob | 2.401 | 2,014 | ADP | A | 402 | ic50 | = | 0.0729 | mM | -4.137272 | MOAD | ic50=0.0729mM | Q8WYK0 | Acyl-coenzyme A thioesterase 12 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
4mp2 | 1.751 | 2,014 | PV1 | A | 501 | kd | = | 3,570 | nM | -5.447332 | MOAD | Kd=3570.0nM | Q15119 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, mitochondrial | O=C(c1cc(Br)c(O)cc1O)N1Cc2ccccc2C1 | 334.169 | 3.0163 | 60.77 | 1 | 20 | 2 | 3 | 0.842783 |
4mp7 | 1.8 | 2,014 | PFT | A | 501 | kd | = | 1,827 | nM | -5.738261 | MOAD | Kd=1827.0nM | Q15119 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, mitochondrial | O=C(c1ccc(O)cc1O)N1Cc2ccccc2C1 | 255.273 | 2.2538 | 60.77 | 1 | 19 | 2 | 3 | 0.821246 |
4mpc | 1.699 | 2,014 | PV2 | A | 502 | kd | = | 711 | nM | -6.14813 | MOAD | Kd=711.0nM | Q15119 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, mitochondrial | O=S(=O)(c1ccc(O)cc1O)N1Cc2ccccc2C1 | 291.328 | 1.8023 | 77.84 | 2 | 20 | 2 | 4 | 0.884175 |
4mpe | 1.953 | 2,014 | PV8 | A | 501 | kd | = | 426 | nM | -6.37059 | MOAD | Kd=426.0nM | Q15119 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, mitochondrial | O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(O)cc2C1 | 307.327 | 1.5079 | 98.07 | 2 | 21 | 3 | 5 | 0.780943 |
4mpn | 1.752 | 2,014 | PV0 | A | 501 | kd | = | 239 | nM | -6.621602 | MOAD | Kd=239.0nM | Q15119 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, mitochondrial | O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1 | 323.326 | 1.2135 | 118.3 | 2 | 22 | 4 | 6 | 0.659629 |
4mq1 | 2.35 | 2,013 | 2C3 | A | 501 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1 | 542.403 | 2.9889 | 153.71 | 8 | 37 | 4 | 6 | 0.268565 |
4mq1 | 2.35 | 2,013 | 2C3 | B | 501 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1 | 542.403 | 2.9889 | 153.71 | 8 | 37 | 4 | 6 | 0.268565 |
4mq1 | 2.35 | 2,013 | 2C3 | C | 501 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1 | 542.403 | 2.9889 | 153.71 | 8 | 37 | 4 | 6 | 0.268565 |
4mq1 | 2.35 | 2,013 | 2C3 | D | 501 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1 | 542.403 | 2.9889 | 153.71 | 8 | 37 | 4 | 6 | 0.268565 |
4mq2 | 2.8 | 2,013 | 2C4 | A | 501 | ic50 | = | 97 | nM | -7.013228 | BindingDB | IC50=97nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1 | 388.767 | 2.019 | 123.27 | 4 | 27 | 2 | 7 | 0.655039 |
4mq2 | 2.8 | 2,013 | 2C4 | B | 501 | ic50 | = | 97 | nM | -7.013228 | BindingDB | IC50=97nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1 | 388.767 | 2.019 | 123.27 | 4 | 27 | 2 | 7 | 0.655039 |
4mq2 | 2.8 | 2,013 | 2C4 | C | 501 | ic50 | = | 97 | nM | -7.013228 | BindingDB | IC50=97nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1 | 388.767 | 2.019 | 123.27 | 4 | 27 | 2 | 7 | 0.655039 |
4mq2 | 2.8 | 2,013 | 2C4 | D | 501 | ic50 | = | 97 | nM | -7.013228 | BindingDB | IC50=97nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1 | 388.767 | 2.019 | 123.27 | 4 | 27 | 2 | 7 | 0.655039 |
4mqs | 3.5 | 2,013 | IXO | A | 501 | ki | = | 8.7 | nM | -8.060481 | BindingDB | Ki=8.7nM,EC50=0.280000nM | P08172 | Muscarinic acetylcholine receptor M2 | C[N+](C)(C)CC#CCOC1=NOCC1 | 197.258 | 0.4464 | 30.82 | 2 | 14 | 0 | 3 | 0.475048 |
4mqt | 3.7 | 2,013 | 2CU | A | 502 | ki | = | 5,495 | nM | -5.260032 | BindingDB | Ki=5495nM,IC50=<31623nM | P08172 | Muscarinic acetylcholine receptor M2 | Cc1c(Cl)c(OCC(=O)N2CC[NH+](C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 | 438.961 | 0.46822 | 101.99 | 5 | 29 | 3 | 6 | 0.629426 |
4mqt | 3.7 | 2,013 | IXO | A | 501 | ki | = | 8.7 | nM | -8.060481 | BindingDB | Ki=8.7nM,EC50=0.280000nM | P08172 | Muscarinic acetylcholine receptor M2 | C[N+](C)(C)CC#CCOC1=NOCC1 | 197.258 | 0.4464 | 30.82 | 2 | 14 | 0 | 3 | 0.475048 |
4mqu | 2.22 | 2,014 | MG9 | A | 701 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q14397 | Glucokinase regulatory protein | CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 522.471 | 2.8788 | 99.76 | 4 | 35 | 2 | 6 | 0.473503 |
4mqu | 2.22 | 2,014 | MG9 | B | 701 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q14397 | Glucokinase regulatory protein | CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 522.471 | 2.8788 | 99.76 | 4 | 35 | 2 | 6 | 0.473503 |
4mr4 | 1.66 | 2,013 | 1K0 | A | 204 | kd | = | 1,100 | nM | -5.958607 | BindingDB | IC50=510nM,Kd=1100nM | O60885 | Bromodomain-containing protein 4 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1 | 370.405 | 2.59524 | 93.67 | 6 | 27 | 2 | 6 | 0.692717 |
4mr6 | 1.67 | 2,013 | 1K0 | A | 505 | kd | = | 5,800 | nM | -5.236572 | BindingDB | Kd=5800nM,IC50=251nM | P25440 | Bromodomain-containing protein 2 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1 | 370.405 | 2.59524 | 93.67 | 6 | 27 | 2 | 6 | 0.692717 |
4mra | 2.34 | 2,014 | QUE | A | 901 | ic50 | = | 33.5 | uM | -4.474955 | MOAD | ic50=33.5uM | P00489 | Glycogen phosphorylase, muscle form | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 302.238 | 1.988 | 131.36 | 1 | 22 | 5 | 7 | 0.43419 |
4mre | 1.58 | 2,014 | 2C9 | A | 202 | kd | = | 6.4 | mM | -2.19382 | MOAD | Kd=6.4mM | P15379 | CD44 antigen | Cc1cccc(N)c1N | 122.171 | 1.15942 | 52.04 | 0 | 9 | 2 | 2 | 0.507158 |
4mrf | 1.55 | 2,014 | 2CK | A | 203 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | P15379 | CD44 antigen | c1ccc2c(c1)CC[NH2+]C2 | 134.202 | 0.3061 | 16.61 | 0 | 10 | 1 | 0 | 0.525535 |
4mrg | 1.69 | 2,014 | 24W | A | 201 | kd | = | 1.1 | mM | -2.958607 | MOAD | Kd=1.1mM | P15379 | CD44 antigen | Nc1cccc2c1CC[NH2+]C2 | 149.217 | -0.1117 | 42.63 | 0 | 11 | 2 | 1 | 0.496469 |
4mrh | 1.12 | 2,014 | 2CQ | A | 201 | kd | = | 12.6 | mM | -1.899629 | MOAD | Kd=12.6mM | P15379 | CD44 antigen | Cc1cc(N)c(N)cc1Cl | 156.616 | 1.81282 | 52.04 | 0 | 10 | 2 | 2 | 0.563298 |
4mrw | 1.96 | 2,014 | MRW | A | 900 | ki | = | 500 | uM | -3.30103 | MOAD | Ki=500.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Oc1ccnc2cc(Cl)ccc12 | 179.606 | 2.5938 | 33.12 | 0 | 12 | 1 | 2 | 0.674532 |
4mrz | 1.58 | 2,014 | 2ZV | A | 900 | ki | = | 300 | uM | -3.522879 | MOAD | Ki=300.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1ccnc(N)c1[N+](=O)[O-] | 153.141 | 0.88042 | 82.05 | 1 | 11 | 1 | 4 | 0.479183 |
4ms0 | 1.79 | 2,014 | 2ZX | A | 900 | ki | = | 410 | uM | -3.387216 | MOAD | Ki=410.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Nc1cc(Cl)nc(N)n1 | 144.565 | 0.2944 | 77.82 | 0 | 9 | 2 | 4 | 0.513511 |
4ms3 | 2.5 | 2,013 | ABU | A | 501 | ic50 | = | 25 | nM | -7.60206 | BindingDB | IC50=25nM,EC50=530nM | Q9UBS5 | Gamma-aminobutyric acid type B receptor subunit 1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
4ms4 | 1.9 | 2,013 | 2C0 | A | 501 | ki | = | 6,000 | nM | -5.221849 | BindingDB | EC50=1000nM,IC50=15nM,Ki=6000nM | Q9UBS5 | Gamma-aminobutyric acid type B receptor subunit 1 | [NH3+]C[C@H](CC(=O)[O-])c1ccc(Cl)cc1 | 213.664 | -0.1945 | 67.77 | 4 | 14 | 1 | 2 | 0.75324 |
4msa | 1.62 | 2,014 | 2ZM | A | 900 | ki | = | 500 | uM | -3.30103 | MOAD | Ki=500.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=[N+]([O-])c1ccc2[nH]cnc2c1 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
4msa | 1.62 | 2,014 | 2ZM | A | 903 | ki | = | 500 | uM | -3.30103 | MOAD | Ki=500.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | O=[N+]([O-])c1ccc2[nH]cnc2c1 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
4msc | 2.47 | 2,014 | 2ZT | A | 900 | ki | = | 1.1 | uM | -5.958607 | MOAD | Ki=1.1uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | c1cnc2cc(OCc3ccc4ccccc4n3)ccc2c1 | 286.334 | 4.362 | 35.01 | 3 | 22 | 0 | 3 | 0.560945 |
4mse | 2.81 | 2,014 | 2ZU | A | 900 | ki | = | 5,500 | nM | -5.259637 | BindingDB | Ki=5500nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2s1 | 306.39 | 4.73192 | 35.01 | 3 | 22 | 0 | 4 | 0.548532 |
4msg | 1.8 | 2,013 | 2C6 | A | 1402 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | O95271 | Tankyrase-1 | O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 | 475.574 | 4.2979 | 113.77 | 7 | 34 | 2 | 7 | 0.302563 |
4msg | 1.8 | 2,013 | 2C6 | B | 1402 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | O95271 | Tankyrase-1 | O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 | 475.574 | 4.2979 | 113.77 | 7 | 34 | 2 | 7 | 0.302563 |
4msh | 2.3 | 2,014 | 2D0 | A | 900 | ki | = | 210 | uM | -3.677781 | MOAD | Ki=210.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Nc1nc2c(Cl)cccc2s1 | 184.651 | 2.5319 | 38.91 | 0 | 11 | 1 | 3 | 0.683602 |
4msk | 2.3 | 2,013 | 2C8 | A | 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 |
4msk | 2.3 | 2,013 | 2C8 | B | 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 |
4msk | 2.3 | 2,013 | 2C8 | C | 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 |
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