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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5u13 | 1.951 | 2,017 | YH5 | A | 301 | kd | = | 3,900 | nM | -5.408935 | BindingDB | Kd=3900nM | P0AC13 | Dihydropteroate synthase | COc1ccc(C(=O)CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1 | 331.357 | 1.212 | 126.75 | 5 | 23 | 3 | 7 | 0.473504 |
5u13 | 1.951 | 2,017 | YH5 | B | 301 | kd | = | 3,900 | nM | -5.408935 | BindingDB | Kd=3900nM | P0AC13 | Dihydropteroate synthase | COc1ccc(C(=O)CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1 | 331.357 | 1.212 | 126.75 | 5 | 23 | 3 | 7 | 0.473504 |
5u2m | 1.89 | 2,017 | 7T7 | A | 901 | ki | = | 24 | nM | -7.619789 | BindingDB | IC50=34.2nM,Ki=24nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NC[C@@H]1CCOC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 | 365.433 | 3.0006 | 70.67 | 4 | 27 | 2 | 3 | 0.875001 |
5u2m | 1.89 | 2,017 | 7T7 | B | 501 | ki | = | 24 | nM | -7.619789 | BindingDB | IC50=34.2nM,Ki=24nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NC[C@@H]1CCOC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 | 365.433 | 3.0006 | 70.67 | 4 | 27 | 2 | 3 | 0.875001 |
5u39 | 1.75 | 2,017 | C90 | A | 502 | kd | = | 0.48 | nM | -9.318759 | BindingDB | IC50=<2.1nM,Kd=0.480000nM | P47205 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(C[NH+]3CCOCC3)cc2)cc1)C(=O)NO | 438.504 | -0.5139 | 112.33 | 6 | 32 | 5 | 5 | 0.236917 |
5u3b | 2.0 | 2,017 | 7TD | A | 502 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P47205 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)[NH3+])cc1 | 320.369 | -0.287 | 115.3 | 6 | 23 | 4 | 4 | 0.327457 |
5u3b | 2.0 | 2,017 | 7TD | B | 502 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P47205 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)[NH3+])cc1 | 320.369 | -0.287 | 115.3 | 6 | 23 | 4 | 4 | 0.327457 |
5u3r | 1.95 | 2,017 | 7V1 | A | 502 | ec50 | = | 511.8 | nM | -6.2909 | BindingDB | EC50=511.8nM | Q03181 | Peroxisome proliferator-activated receptor delta | CC(C)N(Cc1ccccc1OCCCCCC(=O)[O-])C(=O)c1ccc(-c2ccco2)cc1 | 448.539 | 4.6865 | 82.81 | 12 | 33 | 0 | 5 | 0.375609 |
5u3r | 1.95 | 2,017 | 7V1 | B | 501 | ec50 | = | 511.8 | nM | -6.2909 | BindingDB | EC50=511.8nM | Q03181 | Peroxisome proliferator-activated receptor delta | CC(C)N(Cc1ccccc1OCCCCCC(=O)[O-])C(=O)c1ccc(-c2ccco2)cc1 | 448.539 | 4.6865 | 82.81 | 12 | 33 | 0 | 5 | 0.375609 |
5u3y | 1.9 | 2,017 | 7U7 | A | 502 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | Q03181 | Peroxisome proliferator-activated receptor delta | O=C([O-])CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1 | 446.523 | 4.4405 | 82.81 | 12 | 33 | 0 | 5 | 0.384231 |
5u3y | 1.9 | 2,017 | 7U7 | B | 501 | ec50 | = | 20 | nM | -7.69897 | BindingDB | EC50=20nM | Q03181 | Peroxisome proliferator-activated receptor delta | O=C([O-])CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1 | 446.523 | 4.4405 | 82.81 | 12 | 33 | 0 | 5 | 0.384231 |
5u46 | 2.0 | 2,017 | 7T1 | A | 505 | ki | = | 0.048 | nM | -10.318759 | BindingDB | EC50=1nM,IC50=5nM,Ki=0.048000nM | Q03181 | Peroxisome proliferator-activated receptor delta | Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)[O-] | 452.499 | 4.86674 | 62.25 | 7 | 30 | 0 | 6 | 0.479012 |
5u46 | 2.0 | 2,017 | 7T1 | B | 502 | ki | = | 0.048 | nM | -10.318759 | BindingDB | EC50=1nM,IC50=5nM,Ki=0.048000nM | Q03181 | Peroxisome proliferator-activated receptor delta | Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)[O-] | 452.499 | 4.86674 | 62.25 | 7 | 30 | 0 | 6 | 0.479012 |
5u4b | 1.448 | 2,017 | XOS | A | 200 | kd | = | 1,800 | nM | -5.744727 | BindingDB | Kd=1800nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cccc(/C=C/c2ccc(O)cc2)c1 | 239.25 | 1.9261 | 60.36 | 3 | 18 | 1 | 3 | 0.832326 |
5u4b | 1.448 | 2,017 | XOS | B | 200 | kd | = | 1,800 | nM | -5.744727 | BindingDB | Kd=1800nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cccc(/C=C/c2ccc(O)cc2)c1 | 239.25 | 1.9261 | 60.36 | 3 | 18 | 1 | 3 | 0.832326 |
5u4d | 1.55 | 2,017 | XLO | A | 200 | kd | = | 470 | nM | -6.327902 | BindingDB | Kd=470nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cccc(/C=C/c2ccc(O)cc2Cl)c1 | 273.695 | 2.5795 | 60.36 | 3 | 19 | 1 | 3 | 0.874575 |
5u4d | 1.55 | 2,017 | XLO | B | 200 | kd | = | 470 | nM | -6.327902 | BindingDB | Kd=470nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cccc(/C=C/c2ccc(O)cc2Cl)c1 | 273.695 | 2.5795 | 60.36 | 3 | 19 | 1 | 3 | 0.874575 |
5u4x | 1.88 | 2,016 | SAH | A | 501 | ki | = | 400 | nM | -6.39794 | BindingDB | Ki=400nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5u4x | 1.88 | 2,016 | SAH | B | 501 | ki | = | 400 | nM | -6.39794 | BindingDB | Ki=400nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5u4x | 1.88 | 2,016 | SAH | C | 501 | ki | = | 400 | nM | -6.39794 | BindingDB | Ki=400nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5u4x | 1.88 | 2,016 | SAH | D | 501 | ki | = | 400 | nM | -6.39794 | BindingDB | Ki=400nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5u5h | 1.8 | 2,017 | 7VV | A | 501 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | O75530 | Polycomb protein EED | COc1ccc(F)c(C[C@@H]2CCc3c(C(C)C)nc(N)n3C2)c1 | 317.408 | 3.5415 | 53.07 | 4 | 23 | 1 | 4 | 0.938129 |
5u5k | 2.33 | 2,017 | 7VY | A | 502 | ic50 | = | 95 | uM | -4.022276 | MOAD | ic50=95.0uM | O75530 | Polycomb protein EED | COc1cccc(C[C@H]2CCC[NH2+]C2)c1 | 206.309 | 1.2111 | 25.84 | 3 | 15 | 1 | 1 | 0.79012 |
5u5l | 2.55 | 2,017 | 7VA | A | 501 | ec50 | = | 43 | nM | -7.366532 | BindingDB | EC50=43nM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2c1 | 397.456 | 3.055 | 82.45 | 6 | 28 | 1 | 7 | 0.688434 |
5u5t | 1.6 | 2,017 | 7W7 | A | 501 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | O75530 | Polycomb protein EED | NC(=[NH2+])N1CCC[C@H](Cc2cccc3c2OCO3)C1 | 262.333 | -0.2564 | 73.31 | 2 | 19 | 2 | 2 | 0.568938 |
5u5t | 1.6 | 2,017 | 7W7 | B | 503 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | O75530 | Polycomb protein EED | NC(=[NH2+])N1CCC[C@H](Cc2cccc3c2OCO3)C1 | 262.333 | -0.2564 | 73.31 | 2 | 19 | 2 | 2 | 0.568938 |
5u5u | 1.33 | 2,017 | NTN | A | 302 | kd | = | 619 | uM | -3.208309 | MOAD | Kd=619.0uM | B3LRE1 | Peroxidase | NC(=[NH2+])c1ccncc1 | 122.151 | -1.454 | 64.5 | 1 | 9 | 2 | 1 | 0.353189 |
5u5v | 1.222 | 2,017 | 7WA | A | 302 | kd | = | 29.6 | uM | -4.528708 | MOAD | Kd=29.6uM | B3LRE1 | Peroxidase | Nc1cccc2[nH]cnc12 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.529377 |
5u5w | 1.29 | 2,017 | 7W1 | A | 302 | kd | = | 154 | uM | -3.812479 | MOAD | Kd=154.0uM | B3LRE1 | Peroxidase | Cc1cnc2ccccc2c1N | 158.204 | 2.12542 | 38.91 | 0 | 12 | 1 | 2 | 0.637452 |
5u5x | 1.55 | 2,017 | TP5 | A | 302 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | B3LRE1 | Peroxidase | NC(=[NH2+])c1ccsc1 | 127.192 | -0.7875 | 51.61 | 1 | 8 | 2 | 1 | 0.376892 |
5u5y | 1.3 | 2,017 | 7W4 | A | 302 | kd | = | 522 | uM | -3.282329 | MOAD | Kd=522.0uM | B3LRE1 | Peroxidase | Cc1nc2ccccn2c1N | 147.181 | 1.22492 | 43.32 | 0 | 11 | 1 | 3 | 0.608551 |
5u5z | 1.26 | 2,017 | 7VP | A | 302 | kd | = | 3,472 | uM | -2.45942 | MOAD | Kd=3472.0uM | B3LRE1 | Peroxidase | Cc1c[nH]c(-c2ccccc2)n1 | 158.204 | 2.38512 | 28.68 | 1 | 12 | 1 | 1 | 0.677799 |
5u61 | 1.222 | 2,017 | 7WG | A | 302 | kd | = | 0.04 | uM | -7.39794 | MOAD | Kd=0.04uM | B3LRE1 | Peroxidase | Nc1ncc(C2CC2)[nH]1 | 123.159 | 0.8693 | 54.7 | 1 | 9 | 2 | 2 | 0.581756 |
5u62 | 1.9 | 2,017 | 7WD | A | 504 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | O75530 | Polycomb protein EED | Nc1ncc2n1C[C@H](Cc1cccc3c1OCO3)CC2 | 271.32 | 1.9991 | 62.3 | 2 | 20 | 1 | 5 | 0.907114 |
5u62 | 1.9 | 2,017 | 7WD | B | 501 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | O75530 | Polycomb protein EED | Nc1ncc2n1C[C@H](Cc1cccc3c1OCO3)CC2 | 271.32 | 1.9991 | 62.3 | 2 | 20 | 1 | 5 | 0.907114 |
5u69 | 1.28 | 2,017 | LQD | A | 501 | ki | = | 600 | nM | -6.221849 | MOAD | Ki=600.0nM | O75530 | Polycomb protein EED | COc1ccccc1C[N@H+]1C[C@H](c2cn(C)c3ccccc23)[C@@H]([NH+](C)C)C1 | 365.521 | 0.8823 | 23.04 | 5 | 27 | 2 | 2 | 0.688968 |
5u6c | 2.1 | 2,017 | 7YS | A | 9001 | ki | < | 0.05 | nM | -10.30103 | MOAD | Ki<0.05nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | Cc1nn(CCO)c2c1-c1cnc(N)c(n1)O[C@H](C)c1c(ccc(F)c1Cl)C(=O)N(C)C2 | 460.897 | 2.74112 | 119.39 | 2 | 32 | 2 | 8 | 0.602937 |
5u6c | 2.1 | 2,017 | 7YS | B | 9001 | ki | < | 0.05 | nM | -10.30103 | MOAD | Ki<0.05nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | Cc1nn(CCO)c2c1-c1cnc(N)c(n1)O[C@H](C)c1c(ccc(F)c1Cl)C(=O)N(C)C2 | 460.897 | 2.74112 | 119.39 | 2 | 32 | 2 | 8 | 0.602937 |
5u6d | 1.64 | 2,017 | 7XG | A | 501 | ki | = | 2.6 | nM | -8.585027 | MOAD | Ki=2.6nM | O75530 | Polycomb protein EED | Cc1cccc(F)c1C[N@H+]1C[C@H](c2ccc(-c3cnn(CC(N)=O)c3)cc2)[C@@H]([NH+](C)C)C1 | 437.563 | 0.17832 | 69.79 | 7 | 32 | 3 | 3 | 0.493639 |
5u6j | 2.3 | 2,017 | 82J | H | 301 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | P08709,P08709 | Coagulation factor VII Heavy Chain,Coagulation factor VII Light Chain | CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1 | 592.718 | 4.4464 | 147.9 | 6 | 42 | 3 | 7 | 0.383128 |
5u6v | 1.775 | 2,017 | 7WY | A | 501 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | P25440 | Bromodomain-containing protein 2 | Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2 | 402.889 | 4.70282 | 72.86 | 2 | 29 | 1 | 6 | 0.525597 |
5u6x | 2.93 | 2,017 | P6A | A | 702 | ic50 | = | 39,000 | nM | -4.408935 | BindingDB | IC50=39000nM | P05979 | Prostaglandin G/H synthase 1 | Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1 | 259.692 | 4.56342 | 39.17 | 2 | 18 | 0 | 3 | 0.67697 |
5u6x | 2.93 | 2,017 | P6A | B | 702 | ic50 | = | 39,000 | nM | -4.408935 | BindingDB | IC50=39000nM | P05979 | Prostaglandin G/H synthase 1 | Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1 | 259.692 | 4.56342 | 39.17 | 2 | 18 | 0 | 3 | 0.67697 |
5u7d | 1.75 | 2,017 | 19F | A | 1001 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC | 476.577 | 3.82132 | 101.74 | 10 | 35 | 2 | 7 | 0.360826 |
5u7d | 1.75 | 2,017 | 19F | B | 1001 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC | 476.577 | 3.82132 | 101.74 | 10 | 35 | 2 | 7 | 0.360826 |
5u7d | 1.75 | 2,017 | 19F | C | 1001 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC | 476.577 | 3.82132 | 101.74 | 10 | 35 | 2 | 7 | 0.360826 |
5u7i | 2.0 | 2,017 | 7XS | A | 1001 | ic50 | = | 66.6 | nM | -7.176526 | MOAD | ic50=66.6nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(OC2CN(c3ncnc4c3c(CC(C)C)nn4C)C2)cc1 | 367.453 | 2.838 | 65.3 | 6 | 27 | 0 | 7 | 0.667473 |
5u7i | 2.0 | 2,017 | 7XS | B | 1001 | ic50 | = | 66.6 | nM | -7.176526 | MOAD | ic50=66.6nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(OC2CN(c3ncnc4c3c(CC(C)C)nn4C)C2)cc1 | 367.453 | 2.838 | 65.3 | 6 | 27 | 0 | 7 | 0.667473 |
5u7i | 2.0 | 2,017 | 7XS | C | 1001 | ic50 | = | 66.6 | nM | -7.176526 | MOAD | ic50=66.6nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(OC2CN(c3ncnc4c3c(CC(C)C)nn4C)C2)cc1 | 367.453 | 2.838 | 65.3 | 6 | 27 | 0 | 7 | 0.667473 |
5u7i | 2.0 | 2,017 | 7XS | D | 1001 | ic50 | = | 66.6 | nM | -7.176526 | MOAD | ic50=66.6nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(OC2CN(c3ncnc4c3c(CC(C)C)nn4C)C2)cc1 | 367.453 | 2.838 | 65.3 | 6 | 27 | 0 | 7 | 0.667473 |
5u7j | 1.9 | 2,017 | 7XV | A | 1001 | ic50 | = | 389.6 | nM | -6.409381 | MOAD | ic50=389.6nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12 | 326.4 | 2.9529 | 61.54 | 7 | 24 | 0 | 6 | 0.667849 |
5u7j | 1.9 | 2,017 | 7XV | B | 1001 | ic50 | = | 389.6 | nM | -6.409381 | MOAD | ic50=389.6nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12 | 326.4 | 2.9529 | 61.54 | 7 | 24 | 0 | 6 | 0.667849 |
5u7j | 1.9 | 2,017 | 7XV | C | 1001 | ic50 | = | 389.6 | nM | -6.409381 | MOAD | ic50=389.6nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12 | 326.4 | 2.9529 | 61.54 | 7 | 24 | 0 | 6 | 0.667849 |
5u7j | 1.9 | 2,017 | 7XV | D | 1001 | ic50 | = | 389.6 | nM | -6.409381 | MOAD | ic50=389.6nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12 | 326.4 | 2.9529 | 61.54 | 7 | 24 | 0 | 6 | 0.667849 |
5u7k | 2.06 | 2,017 | 7Y1 | A | 1003 | ic50 | = | 7.1 | nM | -8.148742 | MOAD | ic50=7.1nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(CC)cc3)n12 | 362.437 | 3.543 | 70.13 | 6 | 27 | 0 | 7 | 0.524586 |
5u7k | 2.06 | 2,017 | 7Y1 | B | 1003 | ic50 | = | 7.1 | nM | -8.148742 | MOAD | ic50=7.1nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(CC)cc3)n12 | 362.437 | 3.543 | 70.13 | 6 | 27 | 0 | 7 | 0.524586 |
5u7k | 2.06 | 2,017 | 7Y1 | C | 1004 | ic50 | = | 7.1 | nM | -8.148742 | MOAD | ic50=7.1nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(CC)cc3)n12 | 362.437 | 3.543 | 70.13 | 6 | 27 | 0 | 7 | 0.524586 |
5u7k | 2.06 | 2,017 | 7Y1 | D | 1003 | ic50 | = | 7.1 | nM | -8.148742 | MOAD | ic50=7.1nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(CC)cc3)n12 | 362.437 | 3.543 | 70.13 | 6 | 27 | 0 | 7 | 0.524586 |
5u7l | 2.38 | 2,017 | 7Y4 | A | 1001 | ic50 | = | 4.9 | nM | -8.309804 | MOAD | ic50=4.9nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@@H]([NH+](C)C)C5)c34)cnn2C)cc1 | 431.568 | 1.7164 | 69.1 | 5 | 32 | 1 | 7 | 0.521143 |
5u7l | 2.38 | 2,017 | 7Y4 | B | 1001 | ic50 | = | 4.9 | nM | -8.309804 | MOAD | ic50=4.9nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@@H]([NH+](C)C)C5)c34)cnn2C)cc1 | 431.568 | 1.7164 | 69.1 | 5 | 32 | 1 | 7 | 0.521143 |
5u7l | 2.38 | 2,017 | 7Y4 | C | 1001 | ic50 | = | 4.9 | nM | -8.309804 | MOAD | ic50=4.9nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@@H]([NH+](C)C)C5)c34)cnn2C)cc1 | 431.568 | 1.7164 | 69.1 | 5 | 32 | 1 | 7 | 0.521143 |
5u8a | 1.45 | 2,017 | 82D | A | 501 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | O75530 | Polycomb protein EED | Cn1cc([C@H]2C[N@H+](Cc3c(F)cccc3Br)C[C@@H]2[NH+](C)C)c2ccccc21 | 432.381 | 1.7753 | 13.81 | 4 | 27 | 2 | 1 | 0.62471 |
5u8c | 1.598 | 2,017 | 84J | B | 301 | ki | = | 29.58 | nM | -7.529002 | MOAD | Ki=29.58nM | P35439,Q00959 | Glutamate receptor ionotropic, NMDA 1,GLUTAMATE RECEPTOR IONOTROPIC, NMDA 2A | C[C@H]([NH2+][C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c12)[P+](=O)(=O)[O-])c1ccc(Br)cc1 | 453.209 | 1.286 | 139.53 | 5 | 27 | 3 | 5 | 0.394727 |
5u8f | 1.343 | 2,017 | 82G | A | 501 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | O75530 | Polycomb protein EED | Cn1cc([C@H]2C[N@H+]([C@H]3CCc4cccc(F)c43)C[C@@H]2[NH+](C)C)c2ccccc21 | 379.523 | 1.5001 | 13.81 | 3 | 28 | 2 | 1 | 0.685226 |
5u8u | 1.35 | 2,017 | FAD | A | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | Q9I3D1,Q9I3D1 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8u | 1.35 | 2,017 | FAD | B | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | Q9I3D1,Q9I3D1 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8u | 1.35 | 2,017 | FAD | C | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | Q9I3D1,Q9I3D1 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8u | 1.35 | 2,017 | FAD | D | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | Q9I3D1,Q9I3D1 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8v | 1.45 | 2,017 | FAD | A | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8v | 1.45 | 2,017 | FAD | B | 502 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8v | 1.45 | 2,017 | FAD | C | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8v | 1.45 | 2,017 | FAD | D | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8w | 1.79 | 2,017 | FAD | A | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8w | 1.79 | 2,017 | FAD | B | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8w | 1.79 | 2,017 | FAD | C | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u8w | 1.79 | 2,017 | FAD | D | 501 | kd | = | 84 | mM | -1.075721 | MOAD | Kd=84.0mM | A0A0H2Z9F5,A0A0H2Z9F5 | Dihydrolipoyl dehydrogenase,Dihydrolipoyl dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5u94 | 2.2 | 2,017 | G93 | A | 301 | kd | = | 3.2 | nM | -8.49485 | BindingDB | Kd=3.2nM | P9WI81 | Serine/threonine-protein kinase PknB | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCC[NH2+]C3)c21 | 426.501 | 0.558 | 141.72 | 5 | 31 | 3 | 9 | 0.502502 |
5u9d | 1.33 | 2,017 | 83P | A | 701 | ic50 | = | 0.00055 | uM | -9.259637 | MOAD | ic50=0.00055uM | Q06187 | Tyrosine-protein kinase BTK | CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1 | 480.528 | 3.6293 | 116.15 | 5 | 36 | 3 | 6 | 0.353813 |
5uan | 3.508 | 2,017 | 9CR | A | 503 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
5ubt | 2.83 | 2,017 | 85S | A | 4000 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | O00329 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1 | 486.58 | 2.862 | 106.81 | 4 | 36 | 1 | 9 | 0.472676 |
5uc3 | 2.009 | 2,017 | 486 | A | 801 | kd | = | 15 | nM | -7.823909 | BindingDB | IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM | P04150 | Glucocorticoid receptor | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 429.604 | 5.4065 | 40.54 | 2 | 32 | 1 | 3 | 0.639526 |
5uc3 | 2.009 | 2,017 | 486 | B | 801 | kd | = | 15 | nM | -7.823909 | BindingDB | IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM | P04150 | Glucocorticoid receptor | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 429.604 | 5.4065 | 40.54 | 2 | 32 | 1 | 3 | 0.639526 |
5uc4 | 2.05 | 2,018 | 83S | A | 301 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1C=O | 309.365 | 3.4841 | 57.61 | 3 | 23 | 1 | 3 | 0.88307 |
5uc4 | 2.05 | 2,018 | 83S | B | 301 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1C=O | 309.365 | 3.4841 | 57.61 | 3 | 23 | 1 | 3 | 0.88307 |
5uc4 | 2.05 | 2,018 | 83S | C | 301 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1C=O | 309.365 | 3.4841 | 57.61 | 3 | 23 | 1 | 3 | 0.88307 |
5uc4 | 2.05 | 2,018 | 83S | D | 301 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1C=O | 309.365 | 3.4841 | 57.61 | 3 | 23 | 1 | 3 | 0.88307 |
5uch | 2.654 | 2,018 | 871 | A | 301 | kd | = | 970 | nM | -6.013228 | BindingDB | Kd=970nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CC#N | 320.392 | 3.73768 | 64.33 | 3 | 24 | 1 | 3 | 0.936735 |
5uch | 2.654 | 2,018 | 871 | B | 301 | kd | = | 970 | nM | -6.013228 | BindingDB | Kd=970nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CC#N | 320.392 | 3.73768 | 64.33 | 3 | 24 | 1 | 3 | 0.936735 |
5uch | 2.654 | 2,018 | 871 | C | 301 | kd | = | 970 | nM | -6.013228 | BindingDB | Kd=970nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CC#N | 320.392 | 3.73768 | 64.33 | 3 | 24 | 1 | 3 | 0.936735 |
5uch | 2.654 | 2,018 | 871 | D | 301 | kd | = | 970 | nM | -6.013228 | BindingDB | Kd=970nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CC#N | 320.392 | 3.73768 | 64.33 | 3 | 24 | 1 | 3 | 0.936735 |
5uci | 2.7 | 2,018 | 874 | A | 301 | kd | = | 4,270 | nM | -5.369572 | BindingDB | Kd=4270nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c(CO)c1O | 327.38 | 2.8695 | 81 | 3 | 24 | 3 | 4 | 0.809565 |
5uci | 2.7 | 2,018 | 874 | B | 301 | kd | = | 4,270 | nM | -5.369572 | BindingDB | Kd=4270nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c(CO)c1O | 327.38 | 2.8695 | 81 | 3 | 24 | 3 | 4 | 0.809565 |
5uci | 2.7 | 2,018 | 874 | C | 301 | kd | = | 4,270 | nM | -5.369572 | BindingDB | Kd=4270nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c(CO)c1O | 327.38 | 2.8695 | 81 | 3 | 24 | 3 | 4 | 0.809565 |
5uci | 2.7 | 2,018 | 874 | D | 301 | kd | = | 4,270 | nM | -5.369572 | BindingDB | Kd=4270nM | P08238 | Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c(CO)c1O | 327.38 | 2.8695 | 81 | 3 | 24 | 3 | 4 | 0.809565 |
5ucj | 1.693 | 2,018 | KU3 | A | 301 | kd | = | 0.44 | uM | -6.356547 | MOAD | Kd=0.44uM | P08238,P08238 | Heat shock protein HSP 90-beta,Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccc(F)cc3C2)c(O)c2cnoc12 | 340.354 | 3.9519 | 66.57 | 2 | 25 | 1 | 4 | 0.766896 |
5ucj | 1.693 | 2,018 | KU3 | B | 301 | kd | = | 0.44 | uM | -6.356547 | MOAD | Kd=0.44uM | P08238,P08238 | Heat shock protein HSP 90-beta,Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccc(F)cc3C2)c(O)c2cnoc12 | 340.354 | 3.9519 | 66.57 | 2 | 25 | 1 | 4 | 0.766896 |
5ucj | 1.693 | 2,018 | KU3 | C | 301 | kd | = | 0.44 | uM | -6.356547 | MOAD | Kd=0.44uM | P08238,P08238 | Heat shock protein HSP 90-beta,Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccc(F)cc3C2)c(O)c2cnoc12 | 340.354 | 3.9519 | 66.57 | 2 | 25 | 1 | 4 | 0.766896 |
5ucj | 1.693 | 2,018 | KU3 | D | 301 | kd | = | 0.44 | uM | -6.356547 | MOAD | Kd=0.44uM | P08238,P08238 | Heat shock protein HSP 90-beta,Heat shock protein HSP 90-beta | CC(C)c1cc(C(=O)N2Cc3ccc(F)cc3C2)c(O)c2cnoc12 | 340.354 | 3.9519 | 66.57 | 2 | 25 | 1 | 4 | 0.766896 |
5ue4 | 1.8 | 2,017 | 5XQ | B | 307 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | P14780 | Matrix metalloproteinase-9 | COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 | 360.464 | 4.28562 | 76.14 | 5 | 24 | 2 | 7 | 0.70988 |
5ueo | 1.85 | 2,017 | 87G | A | 501 | ki | = | 11 | nM | -7.958607 | BindingDB | EC50=56nM,Ki=11nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]ccc23)c1 | 459.474 | 4.3657 | 93.19 | 6 | 32 | 2 | 5 | 0.447968 |
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