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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1wdq | 1.28 | 2,005 | GLC-GLC | B | 1-2 | kd | = | 10.45 | mM | -1.980884 | MOAD | Kd=10.45mM | P10538 | Beta-amylase | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1wdq | 1.28 | 2,005 | GLC-GLC | C | 1-2 | kd | = | 10.45 | mM | -1.980884 | MOAD | Kd=10.45mM | P10538 | Beta-amylase | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1wdy | 1.8 | 2,004 | 25A | A | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM,EC50=0.210000nM | Q05823 | 2-5A-dependent ribonuclease | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O | 1,001.61 | -6.0258 | 507.07 | 16 | 67 | 7 | 34 | 0.044378 |
1wei | 1.45 | 2,004 | ADE | A | 1428 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | P17802 | A/G-specific adenine glycosylase | Nc1ncnc2[nH]cnc12 | 135.13 | -0.0649 | 80.48 | 0 | 10 | 2 | 4 | 0.529676 |
1wht | 2.0 | 1,994 | BZS | A | 430 | ki | = | 0.2 | mM | -3.69897 | MOAD | Ki=0.2mM | P08819,P08819 | SERINE CARBOXYPEPTIDASE II,SERINE CARBOXYPEPTIDASE II | O=C([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] | 206.197 | -1.2648 | 80.26 | 5 | 15 | 0 | 4 | 0.601566 |
1wkm | 2.3 | 2,005 | MET | B | 2298 | ki | = | 150 | mM | -0.823909 | MOAD | Ki=150.0mM | P56218 | Methionine aminopeptidase | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
1wkm | 2.3 | 2,005 | MET | A | 1298 | ki | = | 150 | mM | -0.823909 | MOAD | Ki=150.0mM | P56218 | Methionine aminopeptidase | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
1wm0 | 2.9 | 2,004 | PLB | X | 1 | ec50 | = | 1,300 | nM | -5.886057 | BindingDB | EC50=1300nM | P37231 | Peroxisome proliferator activated receptor gamma | O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl | 403.201 | 3.1915 | 104.24 | 5 | 27 | 1 | 6 | 0.701841 |
1wm1 | 2.1 | 2,004 | PTB | A | 401 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | O32449 | Proline iminopeptidase | CC(C)(C)c1nnc(C(=O)[C@@H]2CCC[NH2+]2)o1 | 224.284 | 0.2756 | 72.6 | 2 | 16 | 1 | 4 | 0.73207 |
1wma | 1.24 | 2,005 | AB3 | A | 308 | ic50 | = | 788 | nM | -6.103474 | MOAD | ic50=788.0nM | P16152 | Carbonyl reductase [NADPH] 1 | CC(C)(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21 | 283.335 | 2.5361 | 89.85 | 1 | 21 | 2 | 6 | 0.715932 |
1wma | 1.24 | 2,005 | AB3 | A | 307 | ic50 | = | 788 | nM | -6.103474 | MOAD | ic50=788.0nM | P16152 | Carbonyl reductase [NADPH] 1 | CC(C)(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21 | 283.335 | 2.5361 | 89.85 | 1 | 21 | 2 | 6 | 0.715932 |
1wok | 3.0 | 2,005 | CNQ | C | 3 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P09874 | Poly [ADP-ribose] polymerase-1 | NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12 | 283.718 | 3.0491 | 68.87 | 2 | 20 | 1 | 3 | 0.78571 |
1wok | 3.0 | 2,005 | CNQ | B | 2 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P09874 | Poly [ADP-ribose] polymerase-1 | NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12 | 283.718 | 3.0491 | 68.87 | 2 | 20 | 1 | 3 | 0.78571 |
1wok | 3.0 | 2,005 | CNQ | A | 1 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P09874 | Poly [ADP-ribose] polymerase-1 | NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12 | 283.718 | 3.0491 | 68.87 | 2 | 20 | 1 | 3 | 0.78571 |
1wok | 3.0 | 2,005 | CNQ | D | 4 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P09874 | Poly [ADP-ribose] polymerase-1 | NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12 | 283.718 | 3.0491 | 68.87 | 2 | 20 | 1 | 3 | 0.78571 |
1wqv | 2.5 | 2,005 | PSM | H | 1001 | ic50 | = | 130 | nM | -6.886057 | MOAD | ic50=130.0nM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(N)=[NH2+])cc1)[C@H](C)O | 488.656 | -1.9161 | 176.21 | 14 | 32 | 6 | 6 | 0.130616 |
1ws1 | 2.0 | 2,005 | BB2 | A | 400 | ki | = | 0.28 | nM | -9.552842 | MOAD | Ki=0.28nM | Q819U0 | Peptide deformylase 1 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
1ws4 | 1.9 | 2,005 | GYP | C | 502 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | P18670,P18673 | Agglutinin alpha chain,Agglutinin beta-3 chain | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
1ws4 | 1.9 | 2,005 | GYP | A | 501 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | P18670,P18673 | Agglutinin alpha chain,Agglutinin beta-3 chain | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
1ws4 | 1.9 | 2,005 | GYP | G | 504 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | P18673,P18670 | Agglutinin beta-3 chain,Agglutinin alpha chain | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
1ws5 | 1.9 | 2,005 | MMA | A | 501 | kd | = | 925.925926 | M | 2.966576 | MOAD | Ka=0.00108M^-1 | P18670,P18673 | Agglutinin alpha chain,Agglutinin beta-3 chain | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
1ws5 | 1.9 | 2,005 | MMA | G | 504 | kd | = | 925.925926 | M | 2.966576 | MOAD | Ka=0.00108M^-1 | P18673,P18670 | Agglutinin beta-3 chain,Agglutinin alpha chain | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
1ws5 | 1.9 | 2,005 | MMA | E | 503 | kd | = | 925.925926 | M | 2.966576 | MOAD | Ka=0.00108M^-1 | P18670,P18673 | Agglutinin alpha chain,Agglutinin beta-3 chain | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
1ws5 | 1.9 | 2,005 | MMA | C | 502 | kd | = | 925.925926 | M | 2.966576 | MOAD | Ka=0.00108M^-1 | P18670,P18673 | Agglutinin alpha chain,Agglutinin beta-3 chain | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
1wtg | 2.2 | 2,005 | 3BP | H | 2001 | ic50 | = | 93 | nM | -7.031517 | MOAD | ic50=93.0nM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | CCS(=O)(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 593.73 | -0.2649 | 199.07 | 15 | 42 | 6 | 5 | 0.103519 |
1wug | NMR | 2,005 | NP1 | A | 201 | ic50 | = | 1,600 | nM | -5.79588 | BindingDB | IC50=1600nM | Q92831 | Histone acetyltransferase PCAF | Cc1ccc(NCCC[NH3+])c([N+](=O)[O-])c1 | 210.257 | 0.94712 | 82.81 | 5 | 15 | 2 | 3 | 0.430881 |
1wun | 2.4 | 2,005 | P5B | H | 2001 | ic50 | = | 62 | nM | -7.207608 | MOAD | ic50=62.0nM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | CCS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 556.669 | -1.4506 | 214.86 | 14 | 39 | 7 | 5 | 0.093034 |
1wut | 2.26 | 2,005 | BN2 | A | 930 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl | 486.759 | 4.6879 | 107.56 | 10 | 31 | 2 | 5 | 0.473812 |
1wuy | 2.26 | 2,005 | BN3 | A | 930 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 | 444.678 | 3.5176 | 107.56 | 7 | 28 | 2 | 5 | 0.635396 |
1wv0 | 2.26 | 2,005 | BN4 | A | 930 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P00489 | Glycogen phosphorylase, muscle form | Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)ccc(OCCCC(=O)[O-])c1C | 438.287 | 3.48104 | 107.56 | 7 | 29 | 2 | 5 | 0.644032 |
1wv1 | 2.26 | 2,005 | BN5 | A | 930 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | P00489 | Glycogen phosphorylase, muscle form | Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(=O)[O-] | 438.287 | 3.56272 | 107.56 | 8 | 29 | 2 | 5 | 0.613211 |
1wvj | 1.75 | 2,005 | IBC | A | 1001 | ki | = | 185 | nM | -6.732828 | MOAD | Ki=185.0nM | P19491 | ionotropic glutamate receptor 2 | [NH3+][C@@H](CC1=CCCCc2onc(O)c21)C(=O)[O-] | 238.243 | -1.1496 | 114.03 | 3 | 17 | 2 | 5 | 0.689751 |
1ww2 | 1.9 | 2,005 | NBG | A | 998 | ki | = | 32 | uM | -4.49485 | MOAD | Ki=32.0uM | P00489 | Glycogen phosphorylase, muscle form | CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1ww3 | 1.8 | 2,005 | NTF | A | 998 | ki | = | 75 | uM | -4.124939 | MOAD | Ki=75.0uM | P00489 | Glycogen phosphorylase, muscle form | O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F | 275.179 | -2.5352 | 119.25 | 2 | 18 | 5 | 6 | 0.378837 |
1wzy | 2.5 | 2,005 | F29 | A | 1001 | ic50 | = | 0.56 | uM | -6.251812 | MOAD | ic50=0.56uM | P28482 | Mitogen-activated protein kinase 1 | C=CCn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21 | 367.416 | 3.5762 | 86.92 | 4 | 28 | 1 | 7 | 0.490725 |
1x07 | 2.2 | 2,005 | IPE | A | 901 | kd | = | 520 | uM | -3.283997 | MOAD | Kd=520.0uM | P60472 | Undecaprenyl pyrophosphate synthetase | C=C(C)CCO[P@@](=O)([O-])OP(=O)([O-])[O-] | 243.068 | -0.7171 | 121.78 | 6 | 14 | 0 | 7 | 0.445233 |
1x0n | NMR | 2,005 | DTF | A | 174 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P62993 | Growth factor receptor-bound protein 2 | NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)([O-])[O-])cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O | 686.746 | 2.8415 | 193.58 | 7 | 49 | 4 | 7 | 0.216776 |
1x1z | 1.45 | 2,005 | BMP | A | 302 | ki | = | 8.8 | pM | -11.055517 | MOAD | Ki=8.8pM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 338.165 | -4.2933 | 197.2 | 4 | 22 | 4 | 11 | 0.389514 |
1x1z | 1.45 | 2,005 | BMP | A | 301 | ki | = | 8.8 | pM | -11.055517 | MOAD | Ki=8.8pM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 338.165 | -4.2933 | 197.2 | 4 | 22 | 4 | 11 | 0.389514 |
1x2r | 1.7 | 2,006 | LEU-LEU | B | 76-84 | kd | = | 0 | M | -6.741152 | MOAD | Ka=5510000.0M^-1 | Q9Z2X8 | Kelch-like ECH-associated protein 1 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CC(C)C)[C@@H](C)O)C(=O)[O-] | 1,048.07 | -10.6974 | 481.32 | 35 | 74 | 10 | 19 | 0.030172 |
1x38 | 1.698 | 2,005 | IDD | A | 1001 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | Q9XEI3 | beta-D-glucan exohydrolase isoenzyme ExoI | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(-c3ccccc3)cn21 | 276.292 | -0.1477 | 98.74 | 2 | 20 | 4 | 6 | 0.611356 |
1x39 | 1.8 | 2,005 | IDE | A | 1001 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | Q9XEI3 | beta-D-glucan exohydrolase isoenzyme ExoI | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn21 | 305.334 | -0.2026 | 110.77 | 4 | 22 | 5 | 7 | 0.534786 |
1x70 | 2.1 | 2,005 | 715 | A | 801 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P27487 | Dipeptidyl peptidase IV | [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F | 408.326 | 1.2997 | 78.66 | 4 | 28 | 1 | 4 | 0.612079 |
1x70 | 2.1 | 2,005 | 715 | B | 801 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P27487 | Dipeptidyl peptidase IV | [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F | 408.326 | 1.2997 | 78.66 | 4 | 28 | 1 | 4 | 0.612079 |
1x76 | 2.2 | 2,005 | 697 | B | 202 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | Q92731 | Estrogen receptor beta | N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 251.241 | 3.38268 | 77.39 | 1 | 19 | 2 | 4 | 0.69455 |
1x76 | 2.2 | 2,005 | 697 | A | 201 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | Q92731 | Estrogen receptor beta | N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 251.241 | 3.38268 | 77.39 | 1 | 19 | 2 | 4 | 0.69455 |
1x78 | 2.3 | 2,005 | 244 | B | 202 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | Q92731 | Estrogen receptor beta | N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 265.268 | 3.57708 | 77.39 | 2 | 20 | 2 | 4 | 0.742018 |
1x78 | 2.3 | 2,005 | 244 | A | 201 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | Q92731 | Estrogen receptor beta | N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 265.268 | 3.57708 | 77.39 | 2 | 20 | 2 | 4 | 0.742018 |
1x7b | 2.3 | 2,005 | 041 | A | 201 | ic50 | = | 4.1 | nM | -8.387216 | MOAD | ic50=4.1nM | Q92731 | Estrogen receptor beta | C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12 | 271.247 | 3.6881 | 66.49 | 2 | 20 | 2 | 4 | 0.7456 |
1x7b | 2.3 | 2,005 | 041 | B | 202 | ic50 | = | 4.1 | nM | -8.387216 | MOAD | ic50=4.1nM | Q92731 | Estrogen receptor beta | C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12 | 271.247 | 3.6881 | 66.49 | 2 | 20 | 2 | 4 | 0.7456 |
1x7e | 2.8 | 2,005 | 244 | A | 201 | ic50 | = | 1,152 | nM | -5.938548 | BindingDB | IC50=1152nM | P03372 | Estrogen receptor 1 (alpha) | N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 265.268 | 3.57708 | 77.39 | 2 | 20 | 2 | 4 | 0.742018 |
1x7e | 2.8 | 2,005 | 244 | B | 202 | ic50 | = | 1,152 | nM | -5.938548 | BindingDB | IC50=1152nM | P03372 | Estrogen receptor 1 (alpha) | N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 265.268 | 3.57708 | 77.39 | 2 | 20 | 2 | 4 | 0.742018 |
1x7j | 2.3 | 2,005 | GEN | A | 201 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q92731 | Estrogen receptor beta | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
1x7j | 2.3 | 2,005 | GEN | B | 202 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q92731 | Estrogen receptor beta | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
1x7r | 2.0 | 2,005 | GEN | A | 201 | ic50 | = | 360 | nM | -6.443697 | MOAD | ic50=360.0nM | P03372 | Estrogen receptor 1 (alpha) | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.631833 |
1x88 | 1.8 | 2,005 | NAT | B | 802 | ic50 | = | 10,000 | nM | -5 | BindingDB | IC50=10000nM | P52732 | Kinesin-like protein KIF11 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 | 292.36 | 1.7481 | 70.59 | 3 | 20 | 3 | 4 | 0.582251 |
1x88 | 1.8 | 2,005 | NAT | A | 801 | ic50 | = | 10,000 | nM | -5 | BindingDB | IC50=10000nM | P52732 | Kinesin-like protein KIF11 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 | 292.36 | 1.7481 | 70.59 | 3 | 20 | 3 | 4 | 0.582251 |
1x8b | 1.81 | 2,005 | 824 | A | 901 | ic50 | = | 97 | nM | -7.013228 | MOAD | ic50=97.0nM | P30291 | Wee1-like protein kinase | O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21 | 328.327 | 3.5773 | 82.19 | 1 | 25 | 3 | 3 | 0.467131 |
1x8d | 1.8 | 2,005 | RNS | B | 1106 | kd | = | 6.16 | mM | -2.210419 | MOAD | Kd=6.16mM | P32156,P32156 | Hypothetical protein yiiL,Hypothetical protein yiiL | 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 |
1x8d | 1.8 | 2,005 | RNS | C | 1107 | kd | = | 6.16 | mM | -2.210419 | MOAD | Kd=6.16mM | P32156,P32156 | Hypothetical protein yiiL,Hypothetical protein yiiL | 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 |
1x8d | 1.8 | 2,005 | RNS | D | 1108 | kd | = | 6.16 | mM | -2.210419 | MOAD | Kd=6.16mM | P32156,P32156 | Hypothetical protein yiiL,Hypothetical protein yiiL | 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 |
1x8d | 1.8 | 2,005 | RNS | A | 1105 | kd | = | 6.16 | mM | -2.210419 | MOAD | Kd=6.16mM | P32156,P32156 | Hypothetical protein yiiL,Hypothetical protein yiiL | 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 |
1x8j | 2.35 | 2,005 | AOI | A | 400 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | Q26490 | retinol dehydratase | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1x8j | 2.35 | 2,005 | AOI | B | 500 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | Q26490 | retinol dehydratase | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1x8r | 1.5 | 2,005 | SC1 | A | 601 | ki | = | 2.9 | uM | -5.537602 | MOAD | Ki=2.9uM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | C[C@@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)(C(=O)[O-])P(=O)([O-])[O-] | 400.125 | -6.5938 | 245.33 | 7 | 25 | 1 | 13 | 0.390806 |
1x8t | 1.9 | 2,005 | RC1 | A | 501 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | C[C@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)(C(=O)[O-])P(=O)([O-])[O-] | 400.125 | -6.5938 | 245.33 | 7 | 25 | 1 | 13 | 0.390806 |
1x8v | 1.55 | 2,004 | ESL | A | 471 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | P9WPP9 | Cytochrome P450 51 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | 288.387 | 2.58 | 60.69 | 0 | 21 | 3 | 3 | 0.687428 |
1x8v | 1.55 | 2,004 | ESL | A | 472 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | P9WPP9 | Cytochrome P450 51 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | 288.387 | 2.58 | 60.69 | 0 | 21 | 3 | 3 | 0.687428 |
1x97 | 1.4 | 2,004 | FIR | A | 1320 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | P15121 | Aldose Reductase | NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
1x98 | 1.3 | 2,004 | FIS | A | 1320 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | P15121 | Aldose Reductase | NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
1x9d | 1.41 | 2,005 | Z5L-MAN | B | 1-2 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | Q9UKM7 | Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 372.392 | -4.0265 | 169.3 | 5 | 24 | 7 | 11 | 0.25076 |
1x9q | 1.5 | 2,005 | FLU | A | 1341 | kd | = | 0.27 | pM | -12.568636 | MOAD | Kd=0.27pM | null | null | O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 331.303 | 2.6339 | 90.57 | 2 | 25 | 1 | 5 | 0.57026 |
1xa5 | 2.12 | 2,004 | KAR | A | 153 | kd | = | 316 | nM | -6.500313 | MOAD | Kd=316.0nM | P62157 | Calmodulin | CC[C@]1(O)C[C@@H]2C[N@@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CC[N@@H+]4CC=C[C@@](CC)(C[C@@]36OC(=O)N(CCCl)C6=O)[C@H]45)C2)C1 | 828.451 | 2.6674 | 130.28 | 7 | 59 | 4 | 8 | 0.162828 |
1xap | 2.1 | 2,004 | TTB | A | 1 | kd | = | 2.5 | nM | -8.60206 | MOAD | Kd=2.5nM | P10826 | Retinoic acid receptor beta | C/C(=C\c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C | 347.478 | 4.9596 | 40.13 | 3 | 26 | 0 | 2 | 0.736336 |
1xbb | 1.57 | 2,004 | STI | A | 1 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P43405 | Tyrosine-protein kinase SYK | 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 |
1xbc | 2.0 | 2,004 | STU | A | 1 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P43405 | Tyrosine-protein kinase SYK | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1xbo | 2.5 | 2,004 | IX1 | A | 322 | ki | = | 0.92 | uM | -6.036212 | MOAD | Ki=0.92uM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)[O-])c2CO)c1 | 424.385 | 1.7818 | 142.15 | 8 | 31 | 2 | 9 | 0.517365 |
1xc7 | 1.83 | 2,005 | GL6 | A | 998 | ki | = | 5.1 | mM | -2.29243 | MOAD | Ki=5.1mM | P00489 | Glycogen phosphorylase, muscle form | COP(=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC | 287.205 | -2.2232 | 137.71 | 5 | 18 | 5 | 8 | 0.355708 |
1xd0 | 2.0 | 2,004 | ARE | A | 501 | ki | = | 0.075 | uM | -7.124939 | MOAD | Ki=0.075uM | P04746 | Alpha-amylase | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 808.757 | -11.7665 | 404.9 | 12 | 55 | 17 | 23 | 0.081382 |
1xd1 | 2.2 | 2,004 | 6SA | A | 501 | ki | = | 0.012 | uM | -7.920819 | MOAD | Ki=0.012uM | P04746 | Alpha-amylase | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 970.898 | -13.9423 | 484.05 | 15 | 66 | 20 | 28 | 0.067762 |
1xdd | 2.2 | 2,004 | AAY | A | 401 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21 | 603.8 | 6.3352 | 96.3 | 10 | 44 | 2 | 6 | 0.308092 |
1xdd | 2.2 | 2,004 | AAY | B | 501 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21 | 603.8 | 6.3352 | 96.3 | 10 | 44 | 2 | 6 | 0.308092 |
1xdg | 2.1 | 2,004 | AB8 | B | 501 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21 | 596.765 | 5.759 | 114.4 | 11 | 43 | 2 | 7 | 0.312358 |
1xdg | 2.1 | 2,004 | AB8 | A | 401 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21 | 596.765 | 5.759 | 114.4 | 11 | 43 | 2 | 7 | 0.312358 |
1xdk | 2.9 | 2,004 | 9CR | A | 500 | kd | = | 32 | nM | -7.49485 | BindingDB | IC50=82nM,Kd=32nM,EC50=200nM | P28700,P22605,P22605 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor, beta,Retinoic acid receptor, beta | 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 |
1xdk | 2.9 | 2,004 | 9CR | B | 600 | kd | = | 7 | nM | -8.154902 | BindingDB | Kd=7nM | P22605 | Retinoic acid receptor, beta | 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 |
1xdk | 2.9 | 2,004 | 9CR | E | 1500 | kd | = | 32 | nM | -7.49485 | BindingDB | IC50=82nM,Kd=32nM,EC50=200nM | P28700,P22605,P22605 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor, beta,Retinoic acid receptor, beta | 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 |
1xdk | 2.9 | 2,004 | 9CR | F | 1600 | kd | = | 7 | nM | -8.154902 | BindingDB | Kd=7nM | P22605 | Retinoic acid receptor, beta | 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 |
1xge | 1.9 | 2,005 | DOR | A | 1410 | kd | = | 20.8 | uM | -4.681937 | MOAD | Kd=20.8uM | P05020,P05020 | Dihydroorotase,Dihydroorotase | O=C1C[C@@H](C(=O)[O-])NC(=O)N1 | 157.105 | -2.6656 | 98.33 | 1 | 11 | 2 | 4 | 0.43343 |
1xgi | 1.96 | 2,005 | NST | B | 416 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P00811 | Beta-lactamase | O=C([O-])c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 | 327.319 | 0.8206 | 129.44 | 5 | 21 | 1 | 7 | 0.638979 |
1xgj | 1.97 | 2,005 | HTC | B | 888 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c(O)c1 | 341.322 | -1.0185 | 146.66 | 5 | 22 | 2 | 8 | 0.661622 |
1xgj | 1.97 | 2,005 | HTC | A | 777 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c(O)c1 | 341.322 | -1.0185 | 146.66 | 5 | 22 | 2 | 8 | 0.661622 |
1xh0 | 2.0 | 2,005 | AAO | A | 500 | ki | = | 1,250 | nM | -5.90309 | BindingDB | Ki=1250nM | P04746 | Alpha-amylase, pancreatic | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 970.898 | -13.9423 | 484.05 | 15 | 66 | 20 | 28 | 0.067762 |
1xh4 | 2.45 | 2,005 | R69 | A | 351 | kd | = | 34 | nM | -7.468521 | MOAD | Kd=34.0nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1 | 502.595 | 1.3384 | 128.24 | 7 | 37 | 4 | 6 | 0.361179 |
1xh5 | 2.05 | 2,005 | R68 | A | 1001 | kd | = | 3,400 | nM | -5.468521 | MOAD | Kd=3400.0nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | CC1(C)CCC[NH2+][C@H]1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | 589.712 | 1.836 | 141.61 | 7 | 43 | 5 | 5 | 0.267602 |
1xh6 | 1.9 | 2,005 | R94 | A | 351 | kd | = | 48 | nM | -7.318759 | MOAD | Kd=48.0nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | O=C(N[C@@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1 | 542.66 | 2.2627 | 128.24 | 7 | 40 | 4 | 6 | 0.339315 |
1xh7 | 2.47 | 2,005 | R96 | A | 351 | kd | = | 150 | nM | -6.823909 | MOAD | Kd=150.0nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCC[NH2+]C[C@H]4NC(=O)c4ccncc4)cc3)c2)C1 | 570.714 | 2.8988 | 128.24 | 7 | 42 | 4 | 6 | 0.323645 |
1xh8 | 1.6 | 2,005 | R55 | A | 351 | ic50 | = | 1,700 | nM | -5.769551 | MOAD | ic50=1700.0nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | CC1(C)CCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCC[NH2+]C[C@H]4NC(=O)c4ccncc4)cc3)c2)CC1 | 570.714 | 2.8988 | 128.24 | 7 | 42 | 4 | 6 | 0.323645 |
1xh9 | 1.64 | 2,005 | R69 | A | 351 | kd | = | 17 | nM | -7.769551 | MOAD | Kd=17.0nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1 | 502.595 | 1.3384 | 128.24 | 7 | 37 | 4 | 6 | 0.361179 |
1xhy | 1.85 | 2,005 | KAI | A | 1001 | ki | = | 624 | nM | -6.204815 | MOAD | Ki=624.0nM | P19491 | Glutamate receptor | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
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