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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1htf | 2.2 | 1,994 | G26 | B | 100 | ic50 | = | 148 | nM | -6.829738 | MOAD | ic50=148.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 | 575.755 | 1.5336 | 124.14 | 12 | 41 | 5 | 5 | 0.224208 |
1hv5 | 2.6 | 2,001 | RXP | A | 6001 | ki | = | 5 | nM | -8.30103 | BindingDB | Ki=5nM | Q02853,Q02853 | STROMELYSIN 3,STROMELYSIN 3 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 693.761 | 5.4532 | 166.44 | 17 | 50 | 4 | 6 | 0.094544 |
1hv5 | 2.6 | 2,001 | RXP | B | 6002 | ki | = | 5 | nM | -8.30103 | BindingDB | Ki=5nM | Q02853 | STROMELYSIN 3 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 693.761 | 5.4532 | 166.44 | 17 | 50 | 4 | 6 | 0.094544 |
1hv5 | 2.6 | 2,001 | RXP | C | 6003 | ki | = | 5 | nM | -8.30103 | BindingDB | Ki=5nM | Q02853 | STROMELYSIN 3 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 693.761 | 5.4532 | 166.44 | 17 | 50 | 4 | 6 | 0.094544 |
1hv5 | 2.6 | 2,001 | RXP | D | 6004 | ki | = | 5 | nM | -8.30103 | BindingDB | Ki=5nM | Q02853,Q02853 | STROMELYSIN 3,STROMELYSIN 3 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 693.761 | 5.4532 | 166.44 | 17 | 50 | 4 | 6 | 0.094544 |
1hv5 | 2.6 | 2,001 | RXP | E | 6005 | ki | = | 5 | nM | -8.30103 | BindingDB | Ki=5nM | Q02853 | STROMELYSIN 3 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 693.761 | 5.4532 | 166.44 | 17 | 50 | 4 | 6 | 0.094544 |
1hv5 | 2.6 | 2,001 | RXP | F | 6006 | ki | = | 5 | nM | -8.30103 | BindingDB | Ki=5nM | Q02853,Q02853 | STROMELYSIN 3,STROMELYSIN 3 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 693.761 | 5.4532 | 166.44 | 17 | 50 | 4 | 6 | 0.094544 |
1hvh | 1.8 | 1,998 | Q82 | B | 265 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P04585,P04585 | HIV-1 PROTEASE,HIV-1 PROTEASE | N#C[NH+]=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 591.732 | 1.85108 | 125.16 | 10 | 44 | 5 | 5 | 0.140873 |
1hvi | 1.8 | 1,994 | A77 | A | 800 | ki | = | 84 | pM | -10.075721 | MOAD | Ki=84.0pM | O92139,O92139 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 794.998 | 3.6856 | 189.12 | 19 | 58 | 6 | 8 | 0.082942 |
1hvj | 2.0 | 1,994 | A78 | A | 800 | ki | = | 4 | pM | -11.39794 | MOAD | Ki=4.0pM | P04587,P04587 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 778.999 | 4.7148 | 168.89 | 19 | 57 | 5 | 7 | 0.091878 |
1hvk | 1.8 | 1,994 | A79 | A | 800 | ki | = | 77 | pM | -10.113509 | MOAD | Ki=77.0pM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 794.998 | 3.6856 | 189.12 | 19 | 58 | 6 | 8 | 0.082942 |
1hvl | 1.8 | 1,994 | A76 | B | 800 | ki | = | 1,000 | pM | -9 | MOAD | Ki=1000.0pM | P03367,P03367 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 794.998 | 3.6856 | 189.12 | 19 | 58 | 6 | 8 | 0.082942 |
1hvr | 1.8 | 1,995 | XK2 | A | 263 | ki | = | 0.31 | nM | -9.508638 | MOAD | Ki=0.31nM | P04585,P04585 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 | 606.766 | 7.3752 | 64.01 | 8 | 46 | 2 | 3 | 0.190155 |
1hvs | 2.25 | 1,995 | A77 | A | 800 | ki | = | 50 | pM | -10.30103 | MOAD | Ki=50.0pM | P04587,P04587 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 794.998 | 3.6856 | 189.12 | 19 | 58 | 6 | 8 | 0.082942 |
1hvy | 1.9 | 2,001 | D16 | C | 416 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
1hvy | 1.9 | 2,001 | D16 | D | 417 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
1hvy | 1.9 | 2,001 | D16 | A | 414 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
1hvy | 1.9 | 2,001 | D16 | B | 415 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
1hw5 | 1.82 | 2,001 | CMP | A | 211 | kd | = | 0.5 | M | -0.30103 | BioLiP | Kb=2.0+-0.3M^-1 (11124966) | P0ACJ8,P0ACJ8 | CATABOLITE GENE ACTIVATOR,CATABOLITE GENE ACTIVATOR | Nc1ncnc2c1ncn2[C@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
1hw5 | 1.82 | 2,001 | CMP | A | 210 | kd | = | 0.5 | M | -0.30103 | BioLiP | Kb=2.0+-0.3M^-1 (11124966) | P0ACJ8,P0ACJ8 | CATABOLITE GENE ACTIVATOR,CATABOLITE GENE ACTIVATOR | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
1hw5 | 1.82 | 2,001 | CMP | B | 210 | kd | = | 0.5 | M | -0.30103 | BioLiP | Kb=2.0+-0.3M^-1 (11124966) | P0ACJ8,P0ACJ8 | CATABOLITE GENE ACTIVATOR,CATABOLITE GENE ACTIVATOR | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
1hw8 | 2.1 | 2,001 | 114 | D | 3 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 407.527 | 2.1349 | 106.89 | 10 | 29 | 2 | 6 | 0.537438 |
1hw8 | 2.1 | 2,001 | 114 | A | 2 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC[C@@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 407.527 | 2.1349 | 106.89 | 10 | 29 | 2 | 6 | 0.537438 |
1hw8 | 2.1 | 2,001 | 114 | B | 1 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 407.527 | 2.1349 | 106.89 | 10 | 29 | 2 | 6 | 0.537438 |
1hw8 | 2.1 | 2,001 | 114 | C | 4 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 407.527 | 2.1349 | 106.89 | 10 | 29 | 2 | 6 | 0.537438 |
1hw9 | 2.33 | 2,001 | SIM | C | 1 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 435.581 | 2.771 | 106.89 | 10 | 31 | 2 | 6 | 0.511142 |
1hw9 | 2.33 | 2,001 | SIM | C | 2 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 435.581 | 2.771 | 106.89 | 10 | 31 | 2 | 6 | 0.511142 |
1hw9 | 2.33 | 2,001 | SIM | A | 4 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 435.581 | 2.771 | 106.89 | 10 | 31 | 2 | 6 | 0.511142 |
1hw9 | 2.33 | 2,001 | SIM | B | 3 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | 435.581 | 2.771 | 106.89 | 10 | 31 | 2 | 6 | 0.511142 |
1hwi | 2.3 | 2,001 | 115 | A | 2 | ic50 | = | 28 | nM | -7.552842 | MOAD | ic50=28.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | 410.465 | 3.2934 | 85.52 | 8 | 30 | 2 | 5 | 0.596758 |
1hwi | 2.3 | 2,001 | 115 | B | 1 | ic50 | = | 28 | nM | -7.552842 | MOAD | ic50=28.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | 410.465 | 3.2934 | 85.52 | 8 | 30 | 2 | 5 | 0.596758 |
1hwi | 2.3 | 2,001 | 115 | C | 4 | ic50 | = | 28 | nM | -7.552842 | MOAD | ic50=28.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | 410.465 | 3.2934 | 85.52 | 8 | 30 | 2 | 5 | 0.596758 |
1hwi | 2.3 | 2,001 | 115 | D | 3 | ic50 | = | 28 | nM | -7.552842 | MOAD | ic50=28.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | 410.465 | 3.2934 | 85.52 | 8 | 30 | 2 | 5 | 0.596758 |
1hwj | 2.26 | 2,001 | 116 | D | 3 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | COCc1c(C(C)C)nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 | 460.566 | 3.4654 | 102.71 | 12 | 33 | 2 | 6 | 0.502861 |
1hwj | 2.26 | 2,001 | 116 | C | 4 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | COCc1c(C(C)C)nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 | 460.566 | 3.4654 | 102.71 | 12 | 33 | 2 | 6 | 0.502861 |
1hwj | 2.26 | 2,001 | 116 | A | 2 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | COCc1c(C(C)C)nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 | 460.566 | 3.4654 | 102.71 | 12 | 33 | 2 | 6 | 0.502861 |
1hwj | 2.26 | 2,001 | 116 | B | 1 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | COCc1c(C(C)C)nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 | 460.566 | 3.4654 | 102.71 | 12 | 33 | 2 | 6 | 0.502861 |
1hwk | 2.22 | 2,001 | 117 | A | 2 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 557.642 | 4.9789 | 114.62 | 12 | 41 | 3 | 6 | 0.227385 |
1hwk | 2.22 | 2,001 | 117 | B | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 557.642 | 4.9789 | 114.62 | 12 | 41 | 3 | 6 | 0.227385 |
1hwk | 2.22 | 2,001 | 117 | C | 4 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 557.642 | 4.9789 | 114.62 | 12 | 41 | 3 | 6 | 0.227385 |
1hwk | 2.22 | 2,001 | 117 | D | 3 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 557.642 | 4.9789 | 114.62 | 12 | 41 | 3 | 6 | 0.227385 |
1hwl | 2.1 | 2,001 | FBI | C | 4 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 482.554 | 0.9864 | 143.75 | 11 | 33 | 2 | 8 | 0.482466 |
1hwl | 2.1 | 2,001 | FBI | A | 2 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 482.554 | 0.9864 | 143.75 | 11 | 33 | 2 | 8 | 0.482466 |
1hwl | 2.1 | 2,001 | FBI | B | 1 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 482.554 | 0.9864 | 143.75 | 11 | 33 | 2 | 8 | 0.482466 |
1hwl | 2.1 | 2,001 | FBI | D | 3 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P04035,P04035 | HMG-COA REDUCTASE,HMG-COA REDUCTASE | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 482.554 | 0.9864 | 143.75 | 11 | 33 | 2 | 8 | 0.482466 |
1hwr | 1.8 | 1,999 | 216 | B | 216 | ki | = | 4.7 | nM | -8.327902 | MOAD | Ki=4.7nM | P04585,P04585 | HIV-1 PROTEASE,HIV-1 PROTEASE | C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 406.526 | 3.0404 | 64.01 | 8 | 30 | 2 | 3 | 0.662602 |
1hww | 1.87 | 2,002 | SWA | A | 1103 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | Q24451 | ALPHA-MANNOSIDASE II | O[C@H]1[C@H]2[C@H](O)CCC[N@@H+]2C[C@H]1O | 174.22 | -2.87 | 65.13 | 0 | 12 | 4 | 3 | 0.319084 |
1hxb | 2.3 | 1,997 | ROC | A | 100 | ki | = | 0.12 | nM | -9.920819 | MOAD | Ki=0.12nM | P04585,P04585 | HIV-1 PROTEASE,HIV-1 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 |
1hxk | 1.5 | 2,002 | DMJ | A | 1103 | ic50 | = | 400 | uM | -3.39794 | MOAD | ic50=400.0uM | Q24451 | ALPHA-MANNOSIDASE II | OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
1hxw | 1.8 | 1,998 | RIT | B | 301 | ki | = | 15 | pM | -10.823909 | MOAD | Ki=15.0pM | P12499,P12499 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | 720.962 | 5.9052 | 145.78 | 17 | 50 | 4 | 9 | 0.10624 |
1hy7 | 1.5 | 2,002 | MBS | B | 901 | ic50 | = | 4,090 | nM | -5.388277 | MOAD | ic50=4090.0nM | P08254 | STROMELYSIN-1 | COCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)[O-] | 402.448 | 0.7989 | 104.76 | 8 | 28 | 1 | 6 | 0.655128 |
1hyo | 1.3 | 2,001 | HBU | A | 1012 | ki | = | 84.8 | uM | -4.071604 | MOAD | Ki=84.8uM | P35505,P35505 | FUMARYLACETOACETATE HYDROLASE,FUMARYLACETOACETATE HYDROLASE | C[P@@](=O)([O-])CC(=O)CC(=O)[O-] | 178.08 | -2.0363 | 97.33 | 4 | 11 | 0 | 5 | 0.36468 |
1hyo | 1.3 | 2,001 | HBU | B | 1011 | ki | = | 84.8 | uM | -4.071604 | MOAD | Ki=84.8uM | P35505,P35505 | FUMARYLACETOACETATE HYDROLASE,FUMARYLACETOACETATE HYDROLASE | C[P@@](=O)([O-])CC(=O)CC(=O)[O-] | 178.08 | -2.0363 | 97.33 | 4 | 11 | 0 | 5 | 0.36468 |
1hzz | 2.5 | 2,001 | NAD | A | 400 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | Q2RSB2,Q2RSB2 | PROTON-TRANSLOCATING NICOTINAMIDE NUCLEOTIDE TRANSHYDROGENASE SUBUNIT PNTAA,PROTON-TRANSLOCATING NICOTINAMIDE NUCLEOTIDE TRANSHYDROGENASE SUBUNIT PNTAA | 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 |
1i00 | 2.5 | 2,001 | D16 | B | 409 | ki | = | 0.46 | uM | -6.337242 | MOAD | Ki=0.46uM | P04818,P04818 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
1i00 | 2.5 | 2,001 | D16 | A | 315 | ki | = | 0.46 | uM | -6.337242 | MOAD | Ki=0.46uM | P04818,P04818 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
1i1e | 2.5 | 2,001 | DM2 | A | 3001 | kd | = | 9.4 | uM | -5.026872 | MOAD | Kd=9.4uM | P10844 | BOTULINUM NEUROTOXIN TYPE B | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 | 544.533 | -0.7155 | 207.69 | 5 | 39 | 6 | 11 | 0.221002 |
1i2z | 2.8 | 2,002 | 654 | B | 1502 | ic50 | = | 13,700 | nM | -4.863279 | BindingDB | IC50=13700nM | P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1 | 254.358 | 3.96832 | 17.82 | 3 | 18 | 0 | 3 | 0.691267 |
1i2z | 2.8 | 2,002 | 654 | A | 502 | ic50 | = | 13,700 | nM | -4.863279 | BindingDB | IC50=13700nM | P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1 | 254.358 | 3.96832 | 17.82 | 3 | 18 | 0 | 3 | 0.691267 |
1i37 | 2.0 | 2,001 | DHT | A | 201 | ki | = | 0.43 | nM | -9.366532 | BindingDB | IC50=3.1nM,EC50=0.97nM,Ki=0.43nM | P15207 | ANDROGEN RECEPTOR | C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1i38 | 2.0 | 2,001 | DHT | A | 201 | ki | = | 0.43 | nM | -9.366532 | BindingDB | IC50=3.1nM,EC50=0.97nM,Ki=0.43nM | P15207 | ANDROGEN RECEPTOR | C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1i4d | 2.5 | 2,001 | GDP | D | 200 | kd | = | 3 | uM | -5.522879 | MOAD | Kd=3.0uM | P63000 | RAS-RELATED C3 BOTULINUM TOXIN SUBSTRATE 1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
1i5r | 1.6 | 2,003 | HYC | A | 328 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P14061 | TYPE 1 17 BETA-HYDROXYSTEROID DEHYDROGENASE | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O | 677.843 | 4.5406 | 186.07 | 12 | 49 | 5 | 12 | 0.133862 |
1i7g | 2.2 | 2,002 | AZ2 | A | 469 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | Q07869 | PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR ALPHA | CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-] | 407.464 | 1.344 | 101.96 | 11 | 28 | 0 | 7 | 0.518119 |
1i7i | 2.35 | 2,002 | AZ2 | A | 101 | ki | = | 18 | nM | -7.744727 | BindingDB | EC50=704nM,Ki=18nM | P37231 | PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA | CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-] | 407.464 | 1.344 | 101.96 | 11 | 28 | 0 | 7 | 0.518119 |
1i7i | 2.35 | 2,002 | AZ2 | B | 478 | ki | = | 18 | nM | -7.744727 | BindingDB | EC50=704nM,Ki=18nM | P37231 | PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA | CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-] | 407.464 | 1.344 | 101.96 | 11 | 28 | 0 | 7 | 0.518119 |
1i7z | 2.3 | 2,001 | COC | A | 301 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P01834,P01857,P01857 | CHIMERA OF IG KAPPA CHAIN: HUMAN CONSTANT REGION AND MOUSE VARIABLE REGION,CHIMERA OF IG GAMMA-1 CHAIN: HUMAN CONSTANT REGION AND MOUSE VARIABLE REGION,CHIMERA OF IG GAMMA-1 CHAIN: HUMAN CONSTANT REGION AND MOUSE VARIABLE REGION | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2C | 304.366 | 0.4506 | 57.04 | 3 | 22 | 1 | 4 | 0.823989 |
1i7z | 2.3 | 2,001 | COC | C | 302 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P01834,P01834,P01857,P01857 | CHIMERA OF IG KAPPA CHAIN: HUMAN CONSTANT REGION AND MOUSE VARIABLE REGION,CHIMERA OF IG KAPPA CHAIN: HUMAN CONSTANT REGION AND MOUSE VARIABLE REGION,CHIMERA OF IG GAMMA-1 CHAIN: HUMAN CONSTANT REGION AND MOUSE VARIABLE REGION,CHIMERA OF IG GAMMA-1 CHAIN: HUMAN CONSTANT REGION AND MOUSE VARIABLE REGION | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2C | 304.366 | 0.4506 | 57.04 | 3 | 22 | 1 | 4 | 0.823989 |
1i80 | 2.0 | 2,001 | 9HX | B | 302 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | P9WP01,P9WP01 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2cc[nH]c12 | 135.126 | 0.2512 | 61.54 | 0 | 10 | 2 | 2 | 0.543565 |
1i80 | 2.0 | 2,001 | 9HX | C | 303 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | P9WP01,P9WP01 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2cc[nH]c12 | 135.126 | 0.2512 | 61.54 | 0 | 10 | 2 | 2 | 0.543565 |
1i80 | 2.0 | 2,001 | 9HX | A | 301 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | P9WP01,P9WP01 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2cc[nH]c12 | 135.126 | 0.2512 | 61.54 | 0 | 10 | 2 | 2 | 0.543565 |
1i8z | 1.93 | 2,001 | INL | A | 555 | ic50 | = | 1.27 | nM | -8.896196 | MOAD | ic50=1.27nM | P00918 | CARBONIC ANHYDRASE II | COc1cccc(N2C(C[NH+]3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 472.59 | -0.131 | 120.44 | 5 | 30 | 2 | 7 | 0.625518 |
1i90 | 2.0 | 2,001 | INM | A | 555 | ic50 | = | 1.28 | nM | -8.89279 | MOAD | ic50=1.28nM | P00918 | CARBONIC ANHYDRASE II | COCCCN1C=C(N)c2cc(S(N)(=O)=O)sc2S1(=O)=O | 353.447 | -0.3066 | 132.79 | 5 | 21 | 2 | 7 | 0.697925 |
1i91 | 2.0 | 2,001 | INQ | A | 555 | ic50 | = | 1.15 | nM | -8.939302 | MOAD | ic50=1.15nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(C[NH+]1CCOCC1)=C2 | 458.563 | -0.434 | 131.44 | 4 | 29 | 3 | 7 | 0.569614 |
1i9l | 1.93 | 2,001 | INV | A | 666 | kd | = | 3.3 | nM | -8.481486 | MOAD | Kd=3.3nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1 | 308.334 | 1.4031 | 89.26 | 4 | 21 | 2 | 3 | 0.894477 |
1i9l | 1.93 | 2,001 | INV | A | 555 | kd | = | 3.3 | nM | -8.481486 | MOAD | Kd=3.3nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1 | 308.334 | 1.4031 | 89.26 | 4 | 21 | 2 | 3 | 0.894477 |
1i9m | 1.84 | 2,001 | INW | A | 555 | kd | = | 3.3 | nM | -8.481486 | MOAD | Kd=3.3nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1 | 326.324 | 1.5422 | 89.26 | 4 | 22 | 2 | 3 | 0.892985 |
1i9m | 1.84 | 2,001 | INW | A | 666 | kd | = | 3.3 | nM | -8.481486 | MOAD | Kd=3.3nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1 | 326.324 | 1.5422 | 89.26 | 4 | 22 | 2 | 3 | 0.892985 |
1i9n | 1.86 | 2,001 | IOA | A | 555 | kd | = | 2.2 | nM | -8.657577 | MOAD | Kd=2.2nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)ccc2F)cc1 | 326.324 | 1.5422 | 89.26 | 4 | 22 | 2 | 3 | 0.892985 |
1i9o | 1.86 | 2,001 | IOC | A | 666 | kd | = | 3.8 | nM | -8.420216 | MOAD | Kd=3.8nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1 | 344.314 | 1.6813 | 89.26 | 4 | 23 | 2 | 3 | 0.827225 |
1i9o | 1.86 | 2,001 | IOC | A | 555 | kd | = | 3.8 | nM | -8.420216 | MOAD | Kd=3.8nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1 | 344.314 | 1.6813 | 89.26 | 4 | 23 | 2 | 3 | 0.827225 |
1i9p | 1.92 | 2,001 | IOE | A | 555 | kd | = | 3.9 | nM | -8.408935 | MOAD | Kd=3.9nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1 | 344.314 | 1.6813 | 89.26 | 4 | 23 | 2 | 3 | 0.884297 |
1i9q | 1.8 | 2,001 | IOF | A | 666 | kd | = | 3.9 | nM | -8.408935 | MOAD | Kd=3.9nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1 | 344.314 | 1.6813 | 89.26 | 4 | 23 | 2 | 3 | 0.827225 |
1i9q | 1.8 | 2,001 | IOF | A | 555 | kd | = | 3.9 | nM | -8.408935 | MOAD | Kd=3.9nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1 | 344.314 | 1.6813 | 89.26 | 4 | 23 | 2 | 3 | 0.827225 |
1ia1 | 1.7 | 2,001 | TQ3 | B | 196 | ic50 | = | 0.034 | uM | -7.468521 | MOAD | ic50=0.034uM | P22906 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 | 268.345 | 2.9454 | 77.82 | 2 | 19 | 2 | 5 | 0.746799 |
1ia1 | 1.7 | 2,001 | TQ3 | A | 194 | ic50 | = | 0.034 | uM | -7.468521 | MOAD | ic50=0.034uM | P22906 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 | 268.345 | 2.9454 | 77.82 | 2 | 19 | 2 | 5 | 0.746799 |
1ia2 | 1.82 | 2,001 | TQ4 | A | 194 | ic50 | = | 0.023 | uM | -7.638272 | MOAD | ic50=0.023uM | P22906 | DIHYDROFOLATE REDUCTASE | Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | 282.372 | 3.25382 | 77.82 | 2 | 20 | 2 | 5 | 0.754037 |
1ia2 | 1.82 | 2,001 | TQ4 | B | 196 | ic50 | = | 0.023 | uM | -7.638272 | MOAD | ic50=0.023uM | P22906 | DIHYDROFOLATE REDUCTASE | Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | 282.372 | 3.25382 | 77.82 | 2 | 20 | 2 | 5 | 0.754037 |
1ia3 | 1.78 | 2,001 | TQ5 | A | 194 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P22906 | DIHYDROFOLATE REDUCTASE | CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | 324.453 | 4.2429 | 77.82 | 2 | 23 | 2 | 5 | 0.736828 |
1ia3 | 1.78 | 2,001 | TQ5 | B | 196 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P22906 | DIHYDROFOLATE REDUCTASE | CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | 324.453 | 4.2429 | 77.82 | 2 | 23 | 2 | 5 | 0.736828 |
1ia4 | 1.85 | 2,001 | TQ6 | B | 196 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | P22906 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1 | 353.451 | 2.782 | 90.29 | 3 | 25 | 2 | 7 | 0.748007 |
1ia4 | 1.85 | 2,001 | TQ6 | A | 194 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | P22906 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1 | 353.451 | 2.782 | 90.29 | 3 | 25 | 2 | 7 | 0.748007 |
1ict | 3.0 | 2,002 | T44 | D | 129 | ic50 | = | 10,500 | nM | -4.978811 | BindingDB | IC50=10500nM | P02766,P02766,P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN,TRANSTHYRETIN,TRANSTHYRETIN | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
1ict | 3.0 | 2,002 | T44 | C | 128 | ic50 | = | 10,500 | nM | -4.978811 | BindingDB | IC50=10500nM | P02766,P02766,P02766,P02766 | TRANSTHYRETIN,TRANSTHYRETIN,TRANSTHYRETIN,TRANSTHYRETIN | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
1ida | 1.7 | 1,995 | 0PO | B | 100 | ic50 | < | 2 | nM | -8.69897 | MOAD | ic50<2.0nM | P04584,P04584 | Protease,Protease | CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1CC[C@@H](SCc2cccnc2)C[C@H]1C(=O)NC(C)(C)C | 725.98 | 3.7366 | 137.75 | 14 | 52 | 5 | 7 | 0.133701 |
1idb | 2.2 | 1,995 | 0DO | B | 100 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P04584,P04584 | Protease,Protease | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1CC[C@@H](S(=O)(=O)c2ccncc2)C[C@H]1C(=O)NC(C)(C)C | 651.85 | 1.97014 | 139.13 | 12 | 46 | 4 | 7 | 0.235002 |
1ie3 | 2.5 | 2,001 | PYR | C | 317 | ki | = | 56 | mM | -1.251812 | MOAD | Ki=56.0mM | P61889,P61889 | MALATE DEHYDROGENASE,MALATE DEHYDROGENASE | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
1ie9 | 1.4 | 2,001 | VDX | A | 500 | kd | = | 0.065 | nM | -10.187087 | BindingDB | EC50=10nM,IC50=1.1nM,Kd=0.065nM | P11473 | VITAMIN D3 RECEPTOR | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
1iei | 2.5 | 2,002 | ZES | A | 351 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P15121 | ALDOSE REDUCTASE | O=C([O-])Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21 | 440.632 | 1.5164 | 84.13 | 4 | 26 | 0 | 6 | 0.615679 |
1iep | 2.1 | 2,001 | STI | A | 201 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P00520 | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
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