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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1p1r | 1.57 | 2,003 | NMH | A | 378 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P00327,P00327 | Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain | CCCCC[C@@H](C)NC=O | 143.23 | 1.7012 | 29.1 | 6 | 10 | 1 | 1 | 0.444771 |
1p1u | 2.0 | 2,003 | AMQ | A | 302 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | Glutamate receptor 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1p1u | 2.0 | 2,003 | AMQ | B | 264 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | Glutamate receptor 2 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1p1w | 1.8 | 2,003 | AMQ | A | 428 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | Glutamate receptor 2 precursor | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1p1w | 1.8 | 2,003 | AMQ | B | 427 | ki | = | 17 | nM | -7.769551 | BindingDB | Ki=17nM | P19491 | Glutamate receptor 2 precursor | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
1p28 | 1.7 | 2,003 | HBR | A | 1002 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | Q8MTC1 | pheromone binding protein | CC(=O)[C@@H](C)O | 88.106 | -0.0438 | 37.3 | 1 | 6 | 1 | 2 | 0.487858 |
1p2a | 2.5 | 2,003 | 5BN | A | 301 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P24941 | Cell division protein kinase 2 | [NH3+]CCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O | 311.34 | 2.1935 | 84.56 | 4 | 23 | 4 | 2 | 0.595326 |
1p44 | 2.7 | 2,003 | GEQ | C | 550 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 | 394.498 | 3.2786 | 40.54 | 2 | 30 | 2 | 1 | 0.538279 |
1p44 | 2.7 | 2,003 | GEQ | B | 450 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 | 394.498 | 3.2786 | 40.54 | 2 | 30 | 2 | 1 | 0.538279 |
1p44 | 2.7 | 2,003 | GEQ | A | 350 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 | 394.498 | 3.2786 | 40.54 | 2 | 30 | 2 | 1 | 0.538279 |
1p44 | 2.7 | 2,003 | GEQ | D | 650 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 | 394.498 | 3.2786 | 40.54 | 2 | 30 | 2 | 1 | 0.538279 |
1p45 | 2.6 | 2,003 | TCL | A | 450 | ki | = | 220 | nM | -6.657577 | BindingDB | Ki=220nM,IC50=1000nM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1p45 | 2.6 | 2,003 | TCL | B | 500 | ki | = | 220 | nM | -6.657577 | BindingDB | Ki=220nM,IC50=1000nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1p45 | 2.6 | 2,003 | TCL | A | 400 | ki | = | 220 | nM | -6.657577 | BindingDB | Ki=220nM,IC50=1000nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1p4g | 2.1 | 2,004 | CGF | A | 998 | ki | = | 1.8 | mM | -2.744727 | MOAD | Ki=1.8mM | P00489 | Glycogen phosphorylase, muscle form | N=[N+]=N[C@]1([C@@H]([NH3+])O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 252.227 | -4.73283 | 188.33 | 3 | 17 | 7 | 8 | 0.14982 |
1p4h | 2.06 | 2,004 | CR6 | A | 998 | ki | = | 0.31 | mM | -3.508638 | MOAD | Ki=0.31mM | P00489 | Glycogen phosphorylase, muscle form | CC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 264.234 | -4.2221 | 162.34 | 3 | 18 | 6 | 7 | 0.300612 |
1p4j | 2.0 | 2,004 | CBF | A | 998 | ki | = | 0.88 | mM | -3.055517 | MOAD | Ki=0.88mM | P00489 | Glycogen phosphorylase, muscle form | NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 223.181 | -4.3659 | 153.47 | 2 | 15 | 6 | 7 | 0.276195 |
1p57 | 1.75 | 2,004 | CR4 | B | 346 | ki | = | 40 | uM | -4.39794 | MOAD | Ki=40.0uM | P05981,P05981 | Serine protease hepsin,Serine protease hepsin | NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1 | 253.285 | 0.3999 | 100.52 | 2 | 19 | 4 | 2 | 0.392591 |
1p6d | 2.0 | 2,003 | 3PC | A | 601 | ki | = | 1.15 | mM | -2.939302 | MOAD | Ki=1.15mM | P09598 | PHOSPHOLIPASE C | CCCCCC(=O)OC[C@H](CC[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC | 451.541 | 3.2683 | 101.96 | 18 | 30 | 0 | 7 | 0.136375 |
1p6e | 2.3 | 2,003 | PC5 | A | 601 | ki | = | 1.21 | mM | -2.917215 | MOAD | Ki=1.21mM | P09598 | Phospholipase C | CCCCC(=O)OC[C@H](CO[P@@](=S)([S-])OCC[N+](C)(C)C)OC(=O)CCCC | 457.595 | 3.3326 | 71.06 | 16 | 28 | 0 | 8 | 0.151291 |
1p6h | 1.98 | 2,004 | DP1 | A | 790 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1p6h | 1.98 | 2,004 | DP1 | B | 791 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1p6i | 1.9 | 2,004 | DP3 | A | 793 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | [NH2+]=C(NCCC[C@H]([NH3+])C[NH2+]CC[NH3+])N[N+](=O)[O-] | 251.335 | -6.3316 | 164.68 | 9 | 17 | 6 | 2 | 0.078891 |
1p6i | 1.9 | 2,004 | DP3 | B | 794 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | [NH2+]=C(NCCC[C@H]([NH3+])C[NH2+]CC[NH3+])N[N+](=O)[O-] | 251.335 | -6.3316 | 164.68 | 9 | 17 | 6 | 2 | 0.078891 |
1p6j | 2.0 | 2,004 | DP9 | A | 799 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1p6j | 2.0 | 2,004 | DP9 | B | 800 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1p6k | 1.78 | 2,004 | DP1 | A | 790 | ki | = | 67 | uM | -4.173925 | MOAD | Ki=67.0uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1p6k | 1.78 | 2,004 | DP1 | B | 791 | ki | = | 67 | uM | -4.173925 | MOAD | Ki=67.0uM | P29476,P29476 | Nitric-oxide synthase, brain,Nitric-oxide synthase, brain | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1p6l | 2.35 | 2,004 | DP1 | A | 790 | ki | = | 107 | uM | -3.970616 | MOAD | Ki=107.0uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1p6l | 2.35 | 2,004 | DP1 | B | 791 | ki | = | 107 | uM | -3.970616 | MOAD | Ki=107.0uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1p6m | 2.27 | 2,004 | DP3 | B | 794 | ki | = | 80 | uM | -4.09691 | MOAD | Ki=80.0uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | [NH2+]=C(NCCC[C@H]([NH3+])C[NH2+]CC[NH3+])N[N+](=O)[O-] | 251.335 | -6.3316 | 164.68 | 9 | 17 | 6 | 2 | 0.078891 |
1p6m | 2.27 | 2,004 | DP3 | A | 793 | ki | = | 80 | uM | -4.09691 | MOAD | Ki=80.0uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | [NH2+]=C(NCCC[C@H]([NH3+])C[NH2+]CC[NH3+])N[N+](=O)[O-] | 251.335 | -6.3316 | 164.68 | 9 | 17 | 6 | 2 | 0.078891 |
1p6n | 2.5 | 2,004 | DP9 | A | 799 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1p6n | 2.5 | 2,004 | DP9 | B | 800 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 333.373 | -6.8311 | 209.23 | 8 | 23 | 7 | 4 | 0.07533 |
1p7m | NMR | 2,003 | ADK | A | 189 | ic50 | = | 1,500,000 | nM | -2.823909 | BindingDB | IC50=1500000nM | P05100 | DNA-3-methyladenine glycosylase I | Cn1cnc(N)c2ncnc1-2 | 149.157 | -0.1029 | 69.62 | 0 | 11 | 1 | 5 | 0.567337 |
1p7t | 1.95 | 2,003 | PYR | A | 810 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P37330 | Malate synthase G | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
1p7t | 1.95 | 2,003 | PYR | B | 910 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P37330 | Malate synthase G | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
1p8d | 2.8 | 2,003 | CO1 | B | 109 | ec50 | = | 286 | nM | -6.543634 | BindingDB | EC50=286nM | P55055 | Oxysterols receptor LXR-beta | C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 400.647 | 6.52 | 32.76 | 4 | 29 | 1 | 2 | 0.430233 |
1p8d | 2.8 | 2,003 | CO1 | A | 108 | ec50 | = | 286 | nM | -6.543634 | BindingDB | EC50=286nM | P55055 | Oxysterols receptor LXR-beta | C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 400.647 | 6.52 | 32.76 | 4 | 29 | 1 | 2 | 0.430233 |
1p93 | 2.7 | 2,003 | DEX | A | 1999 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | Glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
1p93 | 2.7 | 2,003 | DEX | B | 2999 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | Glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
1p93 | 2.7 | 2,003 | DEX | C | 3999 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | Glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
1p93 | 2.7 | 2,003 | DEX | D | 4999 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | Glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
1p9p | 2.5 | 2,004 | SAH | A | 300 | kd | = | 68 | nM | -7.167491 | MOAD | Kd=68.0nM | P0A873 | tRNA (Guanine-N(1)-)-methyltransferase | 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 |
1pa9 | 2.0 | 2,003 | CSN | A | 737 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | P15273 | Protein-tyrosine phosphatase yopH | O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)[O-])c1 | 234.165 | 0.1394 | 129.8 | 3 | 15 | 1 | 7 | 0.340298 |
1pb7 | 1.35 | 2,003 | GLY | A | 901 | ic50 | = | 6,200 | nM | -5.207608 | BindingDB | IC50=6200nM | P35439 | N-methyl-D-aspartate Receptor Subunit 1 | [NH3+]CC(=O)[O-] | 75.067 | -3.0218 | 67.77 | 1 | 5 | 1 | 2 | 0.360155 |
1pb8 | 1.45 | 2,003 | DSN | A | 901 | ki | = | 7.02 | uM | -5.153663 | MOAD | Ki=7.02uM | P35439 | N-methyl-D-aspartate Receptor Subunit 1 | [NH3+][C@H](CO)C(=O)[O-] | 105.093 | -3.6609 | 88 | 2 | 7 | 2 | 3 | 0.379101 |
1pb9 | 1.6 | 2,003 | 4AX | A | 901 | ki | = | 241 | uM | -3.617983 | MOAD | Ki=241.0uM | P35439 | N-methyl-D-aspartate Receptor Subunit 1 | [NH3+][C@@H]1CONC1=O | 103.101 | -2.3417 | 65.97 | 0 | 7 | 2 | 2 | 0.360513 |
1pbk | 2.5 | 1,996 | RAP | A | 225 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | Q00688 | FKBP25 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 914.187 | 6.1806 | 195.43 | 6 | 65 | 3 | 13 | 0.155511 |
1pbq | 1.9 | 2,003 | DK1 | A | 1001 | ki | = | 0.54 | uM | -6.267606 | MOAD | Ki=0.54uM | P35439 | N-methyl-D-aspartate Receptor Subunit 1 | O=C([O-])c1cc(O)c2c(Cl)cc(Cl)cc2n1 | 257.052 | 1.6107 | 73.25 | 1 | 16 | 1 | 4 | 0.841694 |
1pbq | 1.9 | 2,003 | DK1 | B | 1002 | ki | = | 0.54 | uM | -6.267606 | MOAD | Ki=0.54uM | P35439 | N-methyl-D-aspartate Receptor Subunit 1 | O=C([O-])c1cc(O)c2c(Cl)cc(Cl)cc2n1 | 257.052 | 1.6107 | 73.25 | 1 | 16 | 1 | 4 | 0.841694 |
1pcg | 2.7 | 2,003 | 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 |
1pcg | 2.7 | 2,003 | 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 |
1pdz | 2.2 | 1,995 | PGA | A | 439 | ki | = | 0.2 | mM | -3.69897 | MOAD | Ki=0.2mM | P56252 | ENOLASE | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1pf8 | 2.51 | 2,003 | SU9 | A | 500 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | P24941 | Cell division protein kinase 2 | COc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2 | 241.25 | 1.911 | 67.01 | 2 | 18 | 2 | 3 | 0.789098 |
1pfu | 1.91 | 2,004 | MPJ | A | 553 | kd | = | 1,900 | uM | -2.721246 | MOAD | Kd=1900.0uM | P00959 | Methionyl-tRNA synthetase | CSCC[C@H]([NH3+])[P@H](=O)[O-] | 169.186 | -0.8575 | 67.77 | 4 | 9 | 1 | 3 | 0.556822 |
1pfy | 1.93 | 2,004 | MSP | A | 553 | ic50 | ~ | 7 | nM | -8.154902 | MOAD | ic50~7.0nM | P00959 | Methionyl-tRNA synthetase | CSCC[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 478.533 | -3.2311 | 219.42 | 9 | 31 | 5 | 13 | 0.240042 |
1pg0 | 1.9 | 2,004 | MOD | A | 553 | kd | ~ | 1 | uM | -6 | MOAD | Kd~1.0uM | P00959 | Methionyl-tRNA synthetase | CSCC[C@H]([NH3+])CO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+]C3=C(N)NC=[NH+][C@H]32)[C@H](O)[C@@H]1O | 468.473 | -7.1112 | 205.15 | 10 | 30 | 7 | 11 | 0.149984 |
1pge | 3.5 | 1,997 | ISF | A | 800 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | C[C@H](C(=O)[O-])c1ccc(C(=O)c2ccc(I)s2)cc1 | 385.202 | 2.4371 | 57.2 | 4 | 19 | 0 | 4 | 0.600296 |
1pge | 3.5 | 1,997 | ISF | B | 800 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | C[C@H](C(=O)[O-])c1ccc(C(=O)c2ccc(I)s2)cc1 | 385.202 | 2.4371 | 57.2 | 4 | 19 | 0 | 4 | 0.600296 |
1pgf | 4.5 | 1,997 | IMM | A | 800 | ic50 | = | 780 | nM | -6.107905 | BindingDB | IC50=780nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(I)cc1 | 448.236 | 2.54382 | 71.36 | 4 | 25 | 0 | 5 | 0.575768 |
1pgf | 4.5 | 1,997 | IMM | B | 800 | ic50 | = | 780 | nM | -6.107905 | BindingDB | IC50=780nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(I)cc1 | 448.236 | 2.54382 | 71.36 | 4 | 25 | 0 | 5 | 0.575768 |
1pgg | 4.5 | 1,997 | IMM | A | 1 | ic50 | = | 780 | nM | -6.107905 | BindingDB | IC50=780nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(I)cc1 | 448.236 | 2.54382 | 71.36 | 4 | 25 | 0 | 5 | 0.575768 |
1pgg | 4.5 | 1,997 | IMM | B | 1 | ic50 | = | 780 | nM | -6.107905 | BindingDB | IC50=780nM | P05979 | PROSTAGLANDIN H2 SYNTHASE-1 | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(I)cc1 | 448.236 | 2.54382 | 71.36 | 4 | 25 | 0 | 5 | 0.575768 |
1pgp | 2.5 | 1,995 | 6PG | A | 502 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P00349 | 6-PHOSPHOGLUCONATE DEHYDROGENASE | O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 273.11 | -5.9748 | 193.47 | 7 | 17 | 4 | 10 | 0.324035 |
1phh | 2.3 | 1,988 | DHB | A | 396 | ki | = | 470 | uM | -3.327902 | MOAD | Ki=470.0uM | P00438 | P-HYDROXYBENZOATE HYDROXYLASE | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
1pip | 1.7 | 1,993 | ZKO-NIT | B | 400-219 | ki | < | 10 | uM | -5 | MOAD | Ki<10.0uM | P00784 | Papain | CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C | 705.746 | -1.8953 | 300.96 | 20 | 50 | 7 | 11 | 0.058075 |
1pk8 | 2.1 | 2,004 | ATP | C | 802 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pk8 | 2.1 | 2,004 | ATP | D | 803 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pk8 | 2.1 | 2,004 | ATP | E | 804 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pk8 | 2.1 | 2,004 | ATP | F | 805 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pk8 | 2.1 | 2,004 | ATP | G | 806 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pk8 | 2.1 | 2,004 | ATP | H | 807 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pk8 | 2.1 | 2,004 | ATP | A | 800 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pk8 | 2.1 | 2,004 | ATP | B | 801 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951,P09951 | rat synapsin I,rat synapsin I | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1pkd | 2.3 | 2,003 | UCN | A | 410 | ki | = | 30 | nM | -7.522879 | BindingDB | Ki=30nM | P24941 | Cell division protein kinase 2 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O | 483.548 | 2.8187 | 94.26 | 2 | 36 | 3 | 6 | 0.360003 |
1pkd | 2.3 | 2,003 | UCN | C | 411 | ki | = | 30 | nM | -7.522879 | BindingDB | Ki=30nM | P24941 | Cell division protein kinase 2 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O | 483.548 | 2.8187 | 94.26 | 2 | 36 | 3 | 6 | 0.360003 |
1pkx | 1.9 | 2,004 | XMP | A | 1901 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P31939,P31939 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1 | 362.191 | -4.1226 | 205.65 | 4 | 24 | 4 | 11 | 0.386326 |
1pkx | 1.9 | 2,004 | XMP | C | 1903 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P31939,P31939 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1 | 362.191 | -4.1226 | 205.65 | 4 | 24 | 4 | 11 | 0.386326 |
1pl6 | 2.0 | 2,004 | 572 | A | 405 | ki | = | 154 | nM | -6.812479 | MOAD | Ki=154.0nM | Q00796 | Sorbitol dehydrogenase | CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1 | 301.372 | -1.1027 | 89.87 | 4 | 20 | 1 | 6 | 0.758906 |
1pl6 | 2.0 | 2,004 | 572 | B | 407 | ki | = | 154 | nM | -6.812479 | MOAD | Ki=154.0nM | Q00796 | Sorbitol dehydrogenase | CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1 | 301.372 | -1.1027 | 89.87 | 4 | 20 | 1 | 6 | 0.758906 |
1pl6 | 2.0 | 2,004 | 572 | C | 409 | ki | = | 154 | nM | -6.812479 | MOAD | Ki=154.0nM | Q00796 | Sorbitol dehydrogenase | CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1 | 301.372 | -1.1027 | 89.87 | 4 | 20 | 1 | 6 | 0.758906 |
1pl6 | 2.0 | 2,004 | 572 | D | 411 | ki | = | 154 | nM | -6.812479 | MOAD | Ki=154.0nM | Q00796 | Sorbitol dehydrogenase | CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1 | 301.372 | -1.1027 | 89.87 | 4 | 20 | 1 | 6 | 0.758906 |
1pme | 2.0 | 1,999 | SB2 | A | 1001 | ki | = | 0.76 | nM | -9.119186 | MOAD | Ki=0.76nM | P28482 | ERK2 | CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | 377.444 | 4.6822 | 58.64 | 4 | 27 | 1 | 3 | 0.561614 |
1pmn | 2.2 | 2,003 | 984 | A | 501 | ic50 | = | 7.1 | nM | -8.148742 | MOAD | ic50=7.1nM | P53779 | Mitogen-activated protein kinase 10 | CCCn1c(-c2ccnc(NC3CC3)n2)c(-c2ccc(Cl)c(Cl)c2)nc1[C@H]1CC[N@H+](C)CC1 | 486.471 | 4.6903 | 60.07 | 7 | 33 | 2 | 5 | 0.508932 |
1pmu | 2.7 | 2,003 | 9HP | A | 501 | ic50 | = | 590 | nM | -6.229148 | BindingDB | IC50=590nM | P53779 | Mitogen-activated protein kinase 10 | Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1 | 272.307 | 4.1556 | 46.01 | 1 | 21 | 1 | 3 | 0.529231 |
1pmv | 2.5 | 2,003 | 537 | A | 501 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | P53779 | Mitogen-activated protein kinase 10 | O=C1c2ccccc2-c2n[nH]c3cccc1c23 | 220.231 | 2.7743 | 45.75 | 0 | 17 | 1 | 2 | 0.494951 |
1pot | 1.8 | 1,996 | SPD | A | 350 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | P0AFK9 | SPERMIDINE/PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
1poy | 2.5 | 1,996 | SPD | 1 | 400 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | P0AFK9,P0AFK9 | SPERMIDINE/PUTRESCINE-BINDING PROTEIN,SPERMIDINE/PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
1poy | 2.5 | 1,996 | SPD | 2 | 400 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | P0AFK9,P0AFK9 | SPERMIDINE/PUTRESCINE-BINDING PROTEIN,SPERMIDINE/PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
1poy | 2.5 | 1,996 | SPD | 3 | 400 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | P0AFK9,P0AFK9 | SPERMIDINE/PUTRESCINE-BINDING PROTEIN,SPERMIDINE/PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
1poy | 2.5 | 1,996 | SPD | 4 | 400 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | P0AFK9,P0AFK9 | SPERMIDINE/PUTRESCINE-BINDING PROTEIN,SPERMIDINE/PUTRESCINE-BINDING PROTEIN | [NH3+]CCCC[NH2+]CCC[NH3+] | 148.274 | -2.7961 | 71.89 | 7 | 10 | 3 | 0 | 0.326519 |
1ppc | 1.8 | 1,994 | MID | E | 5 | ki | = | 0.69 | uM | -6.161151 | MOAD | Ki=0.69uM | P00760 | TRYPSIN | NC(=[NH2+])c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | 522.651 | 0.3225 | 147.19 | 9 | 37 | 4 | 4 | 0.23611 |
1pph | 1.9 | 1,994 | 0ZG | E | 1 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | P00760 | TRYPSIN | Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCCCC2)cc1 | 429.566 | 0.36152 | 118.09 | 7 | 30 | 3 | 3 | 0.435004 |
1ppk | 1.8 | 1,994 | IVV | E | 700 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | P00798 | PENICILLOPEPSIN | CCOC(=O)C[P@@](=O)([O-])[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C | 518.612 | 2.004 | 153.73 | 15 | 35 | 3 | 7 | 0.221286 |
1ppl | 1.7 | 1,993 | 1Z7 | E | 324 | ki | = | 2.8 | nM | -8.552842 | MOAD | Ki=2.8nM | P00798 | PENICILLOPEPSIN | COC(=O)[C@H](Cc1ccccc1)O[P@](=O)([O-])[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C | 610.709 | 3.1568 | 162.96 | 17 | 42 | 3 | 8 | 0.178945 |
1ppm | 1.7 | 1,993 | 0P1 | E | 324 | ki | = | 1,600 | nM | -5.79588 | MOAD | Ki=1600.0nM | P00798 | PENICILLOPEPSIN | COC(=O)[C@H](Cc1ccccc1)O[P@](=O)([O-])[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 | 604.617 | 2.6487 | 172.19 | 15 | 42 | 3 | 9 | 0.204106 |
1ppw | 2.21 | 2,004 | EIP | A | 301 | ic50 | ~ | 50 | uM | -4.30103 | MOAD | ic50~50.0uM | Q46822 | Isopentenyl-diphosphate delta-isomerase | CC(=CCO[P@](=O)([O-])OP(=O)([O-])[O-])CO | 259.067 | -1.7447 | 142.01 | 6 | 15 | 1 | 8 | 0.436842 |
1ppw | 2.21 | 2,004 | EIP | B | 301 | ic50 | ~ | 50 | uM | -4.30103 | MOAD | ic50~50.0uM | Q46822 | Isopentenyl-diphosphate delta-isomerase | CC(=CCO[P@](=O)([O-])OP(=O)([O-])[O-])CO | 259.067 | -1.7447 | 142.01 | 6 | 15 | 1 | 8 | 0.436842 |
1pq6 | 2.4 | 2,003 | 965 | D | 3500 | ki | = | 2.2 | nM | -8.657577 | BindingDB | EC50=40.0nM,IC50=23nM,Ki=2.2nM | P55055 | Oxysterols receptor LXR-beta | O=C([O-])Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 582.062 | 5.3373 | 53.8 | 13 | 41 | 1 | 3 | 0.217026 |
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