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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10gs | 2.2 | 1,998 | VWW | A | 210 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | P09211,P09211 | GLUTATHIONE S-TRANSFERASE P1-1,GLUTATHIONE S-TRANSFERASE P1-1 | [NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)[O-])c1ccccc1)C(=O)[O-] | 472.543 | -1.8474 | 166.1 | 13 | 33 | 3 | 7 | 0.307698 |
10gs | 2.2 | 1,998 | VWW | B | 210 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | P09211,P09211 | GLUTATHIONE S-TRANSFERASE P1-1,GLUTATHIONE S-TRANSFERASE P1-1 | [NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)[O-])c1ccccc1)C(=O)[O-] | 472.543 | -1.8474 | 166.1 | 13 | 33 | 3 | 7 | 0.307698 |
13gs | 1.9 | 1,999 | SAS | A | 211 | ki | = | 24 | uM | -4.619789 | MOAD | Ki=24.0uM | P09211,P09211 | GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE | O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | 397.392 | 2.3669 | 144.14 | 6 | 28 | 2 | 8 | 0.611014 |
13gs | 1.9 | 1,999 | SAS | B | 211 | ki | = | 24 | uM | -4.619789 | MOAD | Ki=24.0uM | P09211,P09211 | GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE | O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | 397.392 | 2.3669 | 144.14 | 6 | 28 | 2 | 8 | 0.611014 |
181l | 1.8 | 1,995 | BNZ | A | 400 | kd | = | 0.000175 | M | -3.755875 | MOAD | Ka=5700.0M^-1 | P00720 | T4 LYSOZYME | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
182l | 1.8 | 1,995 | BZF | A | 401 | kd | = | 0.000112 | M | -3.94939 | MOAD | Ka=8900.0M^-1 | P00720 | T4 LYSOZYME | c1ccc2occc2c1 | 118.135 | 2.4328 | 13.14 | 0 | 9 | 0 | 1 | 0.517424 |
183l | 1.8 | 1,995 | DEN | A | 400 | kd | = | 0.000193 | M | -3.713491 | MOAD | Ka=5170.0M^-1 | P00720 | T4 LYSOZYME | C1=Cc2ccccc2C1 | 116.163 | 2.2559 | 0 | 0 | 9 | 0 | 0 | 0.48739 |
184l | 1.8 | 1,995 | I4B | A | 401 | kd | = | 0.00002 | M | -4.70757 | MOAD | Ka=51000.0M^-1 | P00720 | T4 LYSOZYME | CC(C)Cc1ccccc1 | 134.222 | 2.8851 | 0 | 2 | 10 | 0 | 0 | 0.583095 |
185l | 1.8 | 1,995 | IND | A | 400 | kd | = | 289 | uM | -3.539102 | MOAD | Kd=289.0uM | P00720 | T4 LYSOZYME | c1ccc2[nH]ccc2c1 | 117.151 | 2.1679 | 15.79 | 0 | 9 | 1 | 0 | 0.543916 |
186l | 1.8 | 1,995 | N4B | A | 400 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | P00720 | T4 LYSOZYME | CCCCc1ccccc1 | 134.222 | 3.0292 | 0 | 3 | 10 | 0 | 0 | 0.595731 |
187l | 1.8 | 1,995 | PXY | A | 400 | kd | = | 422 | uM | -3.374688 | MOAD | Kd=422.0uM | P00720 | T4 LYSOZYME | Cc1ccc(C)cc1 | 106.168 | 2.30344 | 0 | 0 | 8 | 0 | 0 | 0.475758 |
188l | 1.8 | 1,995 | OXE | A | 400 | kd | = | 469 | uM | -3.328827 | MOAD | Kd=469.0uM | P00720 | T4 LYSOZYME | Cc1ccccc1C | 106.168 | 2.30344 | 0 | 0 | 8 | 0 | 0 | 0.475758 |
1a08 | 2.2 | 1,998 | ACE-DIP | D | 100-103 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P12931 | C-SRC TYROSINE KINASE | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(C)=O | 602.592 | 0.9207 | 181.83 | 19 | 41 | 2 | 8 | 0.173122 |
1a08 | 2.2 | 1,998 | ACE-DIP | C | 100-103 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P12931,P12931 | C-SRC TYROSINE KINASE,C-SRC TYROSINE KINASE | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(C)=O | 602.592 | 0.9207 | 181.83 | 19 | 41 | 2 | 8 | 0.173122 |
1a0q | 2.3 | 1,999 | HEP | H | 214 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | P01869,P01837 | 29G11 FAB (HEAVY CHAIN),29G11 FAB (LIGHT CHAIN) | CCCC[C@H](NC(=O)CCC(=O)[O-])[P@](=O)([O-])Oc1ccccc1 | 341.3 | 0.7814 | 118.59 | 10 | 23 | 1 | 6 | 0.628289 |
1a0t | 2.4 | 1,998 | GLC-FRU | A | 1-2 | kd | = | 50 | mM | -1.30103 | MOAD | Kd=50.0mM | P22340,P22340 | SUCROSE-SPECIFIC PORIN,SUCROSE-SPECIFIC PORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1a0t | 2.4 | 1,998 | GLC-FRU | B | 1-2 | kd | = | 50 | mM | -1.30103 | MOAD | Kd=50.0mM | P22340 | SUCROSE-SPECIFIC PORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1a0t | 2.4 | 1,998 | GLC-FRU | C | 1-2 | kd | = | 50 | mM | -1.30103 | MOAD | Kd=50.0mM | P22340,P22340 | SUCROSE-SPECIFIC PORIN,SUCROSE-SPECIFIC PORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1a0t | 2.4 | 1,998 | GLC-FRU | D | 1-2 | kd | = | 50 | mM | -1.30103 | MOAD | Kd=50.0mM | P22340 | SUCROSE-SPECIFIC PORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1a0t | 2.4 | 1,998 | GLC-FRU | E | 1-2 | kd | = | 50 | mM | -1.30103 | MOAD | Kd=50.0mM | P22340,P22340 | SUCROSE-SPECIFIC PORIN,SUCROSE-SPECIFIC PORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1a0t | 2.4 | 1,998 | GLC-FRU | F | 1-2 | kd | = | 50 | mM | -1.30103 | MOAD | Kd=50.0mM | P22340 | SUCROSE-SPECIFIC PORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1a1b | 2.2 | 1,998 | ACE-DIP | C | 100-103 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P12931,P12931 | C-SRC TYROSINE KINASE,C-SRC TYROSINE KINASE | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O | 568.584 | 0.1652 | 191.06 | 19 | 39 | 2 | 9 | 0.172875 |
1a1b | 2.2 | 1,998 | ACE-DIP | D | 100-103 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P12931 | C-SRC TYROSINE KINASE | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O | 568.584 | 0.1652 | 191.06 | 19 | 39 | 2 | 9 | 0.172875 |
1a1c | 2.4 | 1,998 | ACE-DIX | C | 100-103 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P12931,P12931 | C-SRC TYROSINE KINASE,C-SRC TYROSINE KINASE | CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)CCCC1CCCC1 | 552.541 | -0.615 | 191.06 | 15 | 38 | 2 | 9 | 0.267096 |
1a1c | 2.4 | 1,998 | ACE-DIX | D | 100-103 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P12931 | C-SRC TYROSINE KINASE | CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)CCCC1CCCC1 | 552.541 | -0.615 | 191.06 | 15 | 38 | 2 | 9 | 0.267096 |
1a1e | 2.2 | 1,998 | ACE-DIY | C | 100-103 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P12931,P12931 | C-SRC TYROSINE KINASE,C-SRC TYROSINE KINASE | CCCC[C@@H]1CCCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)C1 | 552.541 | -0.615 | 191.06 | 14 | 38 | 2 | 9 | 0.283314 |
1a1e | 2.2 | 1,998 | ACE-DIY | D | 100-103 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P12931 | C-SRC TYROSINE KINASE | CCCC[C@@H]1CCCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)C1 | 552.541 | -0.615 | 191.06 | 14 | 38 | 2 | 9 | 0.283314 |
1a28 | 1.8 | 1,998 | STR | A | 1 | ki | = | 5.1 | nM | -8.29243 | MOAD | Ki=5.1nM | P06401 | PROGESTERONE RECEPTOR | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
1a28 | 1.8 | 1,998 | STR | B | 2 | ki | = | 5.1 | nM | -8.29243 | MOAD | Ki=5.1nM | P06401 | PROGESTERONE RECEPTOR | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
1a29 | 2.74 | 1,998 | TFP | A | 153 | kd | = | 5,000 | nM | -5.30103 | BindingDB | Kd=5000nM | P62157 | CALMODULIN | C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 408.513 | 3.5285 | 10.92 | 4 | 28 | 1 | 3 | 0.830734 |
1a30 | 2.0 | 1,998 | GLU-LEU | C | 506-508 | ki | = | 50 | uM | -4.30103 | MOAD | Ki=50.0uM | P04585,P04585 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] | 373.362 | -5.9674 | 206.23 | 12 | 26 | 3 | 8 | 0.299143 |
1a4g | 2.2 | 1,999 | ZMR | A | 466 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | P27907 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] | 332.313 | -6.7302 | 202.79 | 6 | 23 | 7 | 7 | 0.18204 |
1a4g | 2.2 | 1,999 | ZMR | B | 466 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | P27907 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] | 332.313 | -6.7302 | 202.79 | 6 | 23 | 7 | 7 | 0.18204 |
1a4k | 2.4 | 1,998 | FRA | B | 3083 | kd | = | 0.01 | uM | -8 | MOAD | Kd=0.01uM | P01834 | ANTIBODY FAB | CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@](NC(=O)OCC(=O)[O-])(CC4)[C@@H]3C2=O)cc1 | 428.421 | 0.1693 | 144.94 | 5 | 31 | 2 | 7 | 0.635976 |
1a4k | 2.4 | 1,998 | FRA | H | 3083 | kd | = | 0.01 | uM | -8 | MOAD | Kd=0.01uM | P01834 | ANTIBODY FAB | CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@](NC(=O)OCC(=O)[O-])(CC4)[C@@H]3C2=O)cc1 | 428.421 | 0.1693 | 144.94 | 5 | 31 | 2 | 7 | 0.635976 |
1a4m | 1.95 | 1,998 | PRH | A | 354 | ki | ~ | 0.1 | pM | -13 | MOAD | Ki~0.1pM | P03958 | ADENOSINE DEAMINASE | OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CN[C@H]3O)[C@H](O)[C@@H]1O | 271.253 | -4.1709 | 133.97 | 2 | 19 | 6 | 8 | 0.321235 |
1a4m | 1.95 | 1,998 | PRH | B | 854 | ki | ~ | 0.1 | pM | -13 | MOAD | Ki~0.1pM | P03958 | ADENOSINE DEAMINASE | OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CN[C@H]3O)[C@H](O)[C@@H]1O | 271.253 | -4.1709 | 133.97 | 2 | 19 | 6 | 8 | 0.321235 |
1a4m | 1.95 | 1,998 | PRH | C | 1354 | ki | ~ | 0.1 | pM | -13 | MOAD | Ki~0.1pM | P03958 | ADENOSINE DEAMINASE | OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CN[C@H]3O)[C@H](O)[C@@H]1O | 271.253 | -4.1709 | 133.97 | 2 | 19 | 6 | 8 | 0.321235 |
1a4m | 1.95 | 1,998 | PRH | D | 1854 | ki | ~ | 0.1 | pM | -13 | MOAD | Ki~0.1pM | P03958 | ADENOSINE DEAMINASE | OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CN[C@H]3O)[C@H](O)[C@@H]1O | 271.253 | -4.1709 | 133.97 | 2 | 19 | 6 | 8 | 0.321235 |
1a4q | 1.9 | 1,999 | DPC | A | 466 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | P27907 | NEURAMINIDASE | CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O | 389.452 | -1.3845 | 126.41 | 8 | 28 | 2 | 5 | 0.566365 |
1a4q | 1.9 | 1,999 | DPC | B | 466 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | P27907 | NEURAMINIDASE | CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O | 389.452 | -1.3845 | 126.41 | 8 | 28 | 2 | 5 | 0.566365 |
1a4r | 2.5 | 1,999 | GNH | B | 400 | kd | = | 0.22 | uM | -6.657577 | MOAD | Kd=0.22uM | P60953 | G25K GTP-BINDING PROTEIN | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](N)(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.202 | -3.7503 | 264.02 | 6 | 28 | 5 | 14 | 0.270173 |
1a4r | 2.5 | 1,999 | GDP | A | 200 | kd | = | 9.4 | pM | -11.026872 | MOAD | Kd=9.4pM | P60953 | G25K GTP-BINDING PROTEIN | 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 |
1a4w | 1.8 | 1,998 | QWE | H | 373 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | P00734,P00734 | ALPHA-THROMBIN (LARGE SUBUNIT),ALPHA-THROMBIN (SMALL SUBUNIT) | CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3CCC(=O)c3nccs3)cccc12 | 614.818 | 1.497 | 163.32 | 13 | 42 | 4 | 7 | 0.097417 |
1a50 | 2.3 | 1,999 | FIP | A | 270 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE (ALPHA CHAIN),TRYPTOPHAN SYNTHASE (BETA CHAIN) | O=P([O-])([O-])OCCCc1c[nH]c2ccc(F)cc12 | 271.184 | 1.0849 | 88.21 | 5 | 18 | 1 | 4 | 0.65075 |
1a52 | 2.8 | 1,998 | EST | A | 1 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1a52 | 2.8 | 1,998 | EST | B | 2 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | ESTROGEN RECEPTOR | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
1a5s | 2.3 | 1,999 | FIP | A | 270 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE (ALPHA CHAIN),TRYPTOPHAN SYNTHASE (BETA CHAIN) | O=P([O-])([O-])OCCCc1c[nH]c2ccc(F)cc12 | 271.184 | 1.0849 | 88.21 | 5 | 18 | 1 | 4 | 0.65075 |
1a69 | 2.1 | 1,998 | FMB | A | 240 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P0ABP8,P0ABP8 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 268.229 | -2.1998 | 144.35 | 2 | 19 | 5 | 7 | 0.415351 |
1a69 | 2.1 | 1,998 | FMB | B | 240 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P0ABP8 | PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 268.229 | -2.1998 | 144.35 | 2 | 19 | 5 | 7 | 0.415351 |
1a69 | 2.1 | 1,998 | FMB | C | 240 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P0ABP8,P0ABP8 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 268.229 | -2.1998 | 144.35 | 2 | 19 | 5 | 7 | 0.415351 |
1a7c | 1.95 | 1,999 | ACE-NH2 | B | 900-906 | kd | < | 100 | uM | -4 | MOAD | Kd<100.0uM | P05121 | PLASMINOGEN ACTIVATOR INHIBITOR TYPE 1 | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O | 504.541 | -5.0431 | 249.28 | 14 | 35 | 9 | 9 | 0.109573 |
1a7c | 1.95 | 1,999 | ACE-NH2 | C | 910-916 | kd | < | 100 | uM | -4 | MOAD | Kd<100.0uM | P05121 | PLASMINOGEN ACTIVATOR INHIBITOR TYPE 1 | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O | 504.541 | -5.0431 | 249.28 | 14 | 35 | 9 | 9 | 0.109573 |
1a7x | 2.0 | 1,998 | FKA | B | 201 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | P62942,P62942 | FKBP12,FKBP12 | CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCOC(=O)NCc2ccccc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C | 941.169 | 5.3794 | 216.69 | 10 | 67 | 4 | 14 | 0.131742 |
1a85 | 2.0 | 1,999 | 0DY | A | 1 | ki | = | 26,000 | nM | -4.585027 | BindingDB | Ki=26000nM | P22894 | MMP-8 | CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](CC(N)=O)C(=O)NCc1cccc(N)c1 | 393.444 | -0.5871 | 176.64 | 10 | 28 | 6 | 6 | 0.133904 |
1a86 | 2.0 | 1,999 | 0ZB | A | 1 | ki | = | 88,000 | nM | -4.055517 | BindingDB | Ki=88000nM | P22894 | MMP-8 | CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCc1ccccc1 | 378.405 | -0.9047 | 147.66 | 10 | 27 | 4 | 6 | 0.235471 |
1a8g | 2.5 | 1,998 | 2Z4 | A | 100 | ki | = | 7.4 | nM | -8.130768 | MOAD | Ki=7.4nM | P03367,P03367 | HIV-1 PROTEASE,HIV-1 PROTEASE | COc1ccc(C[NH2+][C@@H](C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1 | 827.012 | 3.7281 | 201.16 | 20 | 60 | 7 | 9 | 0.069396 |
1a8i | 1.78 | 1,998 | GLS | A | 998 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P00489 | GLYCOGEN PHOSPHORYLASE B | O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | 248.191 | -4.0041 | 148.35 | 1 | 17 | 6 | 7 | 0.258873 |
1a94 | 2.0 | 1,999 | 0Q4 | A | 100 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P03367,P03367,P03367,P03367 | PROTEASE,PROTEASE,PROTEASE,PROTEASE | CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O | 834.077 | -5.4332 | 336.61 | 29 | 59 | 11 | 8 | 0.020677 |
1a94 | 2.0 | 1,999 | 0Q4 | E | 100 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P03367,P03367 | PROTEASE,PROTEASE | CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O | 834.077 | -5.4332 | 336.61 | 29 | 59 | 11 | 8 | 0.020677 |
1a99 | 2.2 | 1,998 | PUT | B | 371 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P31133 | PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH3+] | 90.17 | -1.7496 | 55.28 | 3 | 6 | 2 | 0 | 0.386163 |
1a99 | 2.2 | 1,998 | PUT | C | 371 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P31133 | PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH3+] | 90.17 | -1.7496 | 55.28 | 3 | 6 | 2 | 0 | 0.386163 |
1a99 | 2.2 | 1,998 | PUT | A | 371 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P31133 | PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH3+] | 90.17 | -1.7496 | 55.28 | 3 | 6 | 2 | 0 | 0.386163 |
1a99 | 2.2 | 1,998 | PUT | D | 371 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P31133 | PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH3+] | 90.17 | -1.7496 | 55.28 | 3 | 6 | 2 | 0 | 0.386163 |
1a9m | 2.3 | 1,998 | U0E | B | 100 | ki | = | 119 | nM | -6.924453 | MOAD | Ki=119.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)C(C)C | 597.782 | -2.3513 | 257.35 | 19 | 42 | 9 | 6 | 0.044109 |
1a9q | 2.0 | 1,998 | HPA | A | 290 | kd | = | 680 | nM | -6.167491 | BindingDB | Kd=680nM | P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2nc[nH]c12 | 136.114 | -0.3538 | 74.43 | 0 | 10 | 2 | 3 | 0.519237 |
1a9r | 2.0 | 1,998 | HPA | A | 290 | kd | = | 680 | nM | -6.167491 | BindingDB | Kd=680nM | P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2nc[nH]c12 | 136.114 | -0.3538 | 74.43 | 0 | 10 | 2 | 3 | 0.519237 |
1a9t | 2.0 | 1,998 | HPA | A | 290 | kd | = | 680 | nM | -6.167491 | BindingDB | Kd=680nM | P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2nc[nH]c12 | 136.114 | -0.3538 | 74.43 | 0 | 10 | 2 | 3 | 0.519237 |
1aaq | 2.5 | 1,994 | PSI | B | 100 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P03367,P03367 | HIV-1 PROTEASE,HIV-1 PROTEASE | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C | 578.731 | -0.5553 | 190.57 | 16 | 41 | 6 | 7 | 0.141728 |
1abf | 1.9 | 1,993 | FCA | A | 307 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | P02924 | L-ARABINOSE-BINDING PROTEIN | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1abf | 1.9 | 1,993 | FCB | A | 308 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | P02924 | L-ARABINOSE-BINDING PROTEIN | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1acj | 2.8 | 1,994 | THA | A | 999 | ki | = | 40 | nM | -7.39794 | BindingDB | IC50=29nM,Ki=40nM | P04058 | ACETYLCHOLINESTERASE | Nc1c2c(nc3ccccc13)CCCC2 | 198.269 | 2.6958 | 38.91 | 0 | 15 | 1 | 2 | 0.706488 |
1add | 2.4 | 1,994 | 1DA | A | 353 | ki | = | 0.18 | uM | -6.744727 | MOAD | Ki=0.18uM | P03958 | ADENOSINE DEAMINASE | Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
1adl | 1.6 | 1,994 | ACD | A | 135 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | P04117 | ADIPOCYTE LIPID-BINDING PROTEIN | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
1ado | 1.9 | 1,997 | 13P | A | 1104 | kd | ~ | 1 | uM | -6 | MOAD | Kd~1.0uM | P00883 | ALDOLASE | O=C(CO)COP(=O)([O-])[O-] | 168.041 | -2.6069 | 109.72 | 4 | 10 | 1 | 6 | 0.460328 |
1ado | 1.9 | 1,997 | 13P | B | 1053 | kd | ~ | 1 | uM | -6 | MOAD | Kd~1.0uM | P00883 | ALDOLASE | O=C(CO)COP(=O)([O-])[O-] | 168.041 | -2.6069 | 109.72 | 4 | 10 | 1 | 6 | 0.460328 |
1ae4 | 2.4 | 1,998 | TOL | A | 600 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P50578 | ALDEHYDE REDUCTASE | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
1af6 | 2.4 | 1,998 | GLC-FRU | F | 1-2 | kd | = | 15 | mM | -1.823909 | MOAD | Kd=15.0mM | P02943,P02943 | MALTOPORIN,MALTOPORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1af6 | 2.4 | 1,998 | GLC-FRU | D | 1-2 | kd | = | 15 | mM | -1.823909 | MOAD | Kd=15.0mM | P02943,P02943 | MALTOPORIN,MALTOPORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1af6 | 2.4 | 1,998 | GLC-FRU | E | 1-2 | kd | = | 15 | mM | -1.823909 | MOAD | Kd=15.0mM | P02943,P02943 | MALTOPORIN,MALTOPORIN | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 342.297 | -5.3956 | 189.53 | 5 | 23 | 8 | 11 | 0.237891 |
1afk | 1.7 | 1,998 | PAP | A | 125 | ki | = | 240 | nM | -6.619789 | MOAD | Ki=240.0nM | P61823 | RIBONUCLEASE A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 502.142 | -4.789 | 293.28 | 8 | 31 | 2 | 18 | 0.319934 |
1afk | 1.7 | 1,998 | PAP | B | 125 | ki | = | 240 | nM | -6.619789 | MOAD | Ki=240.0nM | P61823 | RIBONUCLEASE A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 502.142 | -4.789 | 293.28 | 8 | 31 | 2 | 18 | 0.319934 |
1afl | 1.7 | 1,998 | ATR | A | 125 | ki | = | 520 | nM | -6.283997 | MOAD | Ki=520.0nM | P61823 | RIBONUCLEASE A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 502.142 | -4.789 | 293.28 | 8 | 31 | 2 | 18 | 0.319934 |
1afl | 1.7 | 1,998 | ATR | B | 125 | ki | = | 520 | nM | -6.283997 | MOAD | Ki=520.0nM | P61823 | RIBONUCLEASE A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 502.142 | -4.789 | 293.28 | 8 | 31 | 2 | 18 | 0.319934 |
1ag9 | 1.8 | 1,997 | FMN | B | 177 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | P61949,P61949 | FLAVODOXIN,FLAVODOXIN | 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 |
1ag9 | 1.8 | 1,997 | FMN | A | 177 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | P61949,P61949 | FLAVODOXIN,FLAVODOXIN | 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 |
1ah0 | 2.3 | 1,998 | SBI | A | 320 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | P80276 | ALDOSE REDUCTASE | O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1 | 236.202 | 0.6429 | 67.43 | 0 | 17 | 2 | 3 | 0.649534 |
1ah3 | 2.3 | 1,998 | TOL | A | 320 | ic50 | = | 16 | nM | -7.79588 | BindingDB | IC50=16nM | P80276 | ALDOSE REDUCTASE | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
1ahx | 2.0 | 1,995 | HCI | B | 411 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | P00509,P00509 | ASPARTATE AMINOTRANSFERASE,ASPARTATE AMINOTRANSFERASE | O=C([O-])CCc1ccccc1 | 149.169 | 0.3691 | 40.13 | 3 | 11 | 0 | 2 | 0.622505 |
1ahx | 2.0 | 1,995 | HCI | A | 411 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | P00509,P00509 | ASPARTATE AMINOTRANSFERASE,ASPARTATE AMINOTRANSFERASE | O=C([O-])CCc1ccccc1 | 149.169 | 0.3691 | 40.13 | 3 | 11 | 0 | 2 | 0.622505 |
1ahy | 2.3 | 1,995 | MAE | A | 411 | kd | = | 440 | uM | -3.356547 | MOAD | Kd=440.0uM | P00509,P00509 | ASPARTATE AMINOTRANSFERASE,ASPARTATE AMINOTRANSFERASE | O=C([O-])/C=C\C(=O)[O-] | 114.056 | -2.9576 | 80.26 | 2 | 8 | 0 | 4 | 0.359102 |
1ahy | 2.3 | 1,995 | MAE | B | 411 | kd | = | 440 | uM | -3.356547 | MOAD | Kd=440.0uM | P00509,P00509 | ASPARTATE AMINOTRANSFERASE,ASPARTATE AMINOTRANSFERASE | O=C([O-])/C=C\C(=O)[O-] | 114.056 | -2.9576 | 80.26 | 2 | 8 | 0 | 4 | 0.359102 |
1ai2 | 1.9 | 1,997 | NAP | A | 417 | ki | = | 2.7 | uM | -5.568636 | MOAD | Ki=2.7uM | P08200 | ISOCITRATE DEHYDROGENASE | 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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
1ai3 | 1.9 | 1,997 | NDO | A | 417 | ki | = | 403 | uM | -3.394695 | MOAD | Ki=403.0uM | P08200 | ISOCITRATE DEHYDROGENASE | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 741.369 | -5.3035 | 370.32 | 13 | 48 | 5 | 22 | 0.080619 |
1ai4 | 2.35 | 1,997 | DHY | B | 559 | ki | = | 3.13 | mM | -2.504456 | MOAD | Ki=3.13mM | P06875,P06875 | PENICILLIN AMIDOHYDROLASE,PENICILLIN AMIDOHYDROLASE | O=C([O-])Cc1ccc(O)c(O)c1 | 167.14 | -0.6098 | 80.59 | 2 | 12 | 2 | 4 | 0.575592 |
1ai5 | 2.36 | 1,997 | MNP | B | 559 | ki | = | 0.189 | mM | -3.723538 | MOAD | Ki=0.189mM | P06875,P06875 | PENICILLIN AMIDOHYDROLASE,PENICILLIN AMIDOHYDROLASE | O=C([O-])Cc1cccc([N+](=O)[O-])c1 | 180.139 | -0.1128 | 83.27 | 3 | 13 | 0 | 4 | 0.479409 |
1ai7 | 2.5 | 1,997 | IPH | B | 559 | ki | = | 0.082 | mM | -4.086186 | MOAD | Ki=0.082mM | P06875,P06875 | PENICILLIN AMIDOHYDROLASE,PENICILLIN AMIDOHYDROLASE | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
1aid | 2.2 | 1,997 | THK | B | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P03369,P03369 | HUMAN IMMUNODEFICIENCY VIRUS PROTEASE,HUMAN IMMUNODEFICIENCY VIRUS PROTEASE | O[C@]1(c2ccc(Cl)cc2)CC[N@H+](CCCC2(c3ccc(F)cc3)SCCS2)CC1 | 453.068 | 4.4586 | 24.67 | 6 | 29 | 2 | 3 | 0.676442 |
1aj6 | 2.3 | 1,998 | NOV | A | 1 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P0AES6 | GYRASE | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C | 612.632 | 3.62712 | 200.01 | 8 | 44 | 5 | 11 | 0.183746 |
1aj7 | 2.1 | 1,997 | NPE | H | 217 | kd | = | 135 | uM | -3.869666 | MOAD | Kd=135.0uM | P01857 | IMMUNOGLOBULIN 48G7 FAB (HEAVY CHAIN) | O=C([O-])CCCC[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1 | 301.191 | 0.4472 | 132.63 | 8 | 20 | 0 | 7 | 0.294301 |
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