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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6lej | 2.617 | 2,021 | CKX | A | 701 | ki | = | 74 | nM | -7.130768 | BindingDB | Ki=74nM | P05804 | Beta-D-glucuronidase | CCC[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1C(=O)[O-] | 203.238 | -3.18 | 97.2 | 3 | 14 | 3 | 4 | 0.450277 |
6lej | 2.617 | 2,021 | CKX | B | 701 | ki | = | 74 | nM | -7.130768 | BindingDB | Ki=74nM | P05804 | Beta-D-glucuronidase | CCC[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1C(=O)[O-] | 203.238 | -3.18 | 97.2 | 3 | 14 | 3 | 4 | 0.450277 |
6lfe | 1.6 | 2,020 | EAO | A | 302 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | P22734 | Catechol O-methyltransferase | CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O | 265.221 | 1.5674 | 117.74 | 4 | 19 | 2 | 6 | 0.212889 |
6lg2 | 1.6 | 2,020 | VNL | A | 201 | kd | = | 6.99 | uM | -5.155523 | MOAD | Kd=6.99uM | Q8NN31,Q8NN31 | Predicted transcriptional regulators,Predicted transcriptional regulators | COc1cc(C(=O)[O-])ccc1O | 167.14 | -0.2357 | 69.59 | 2 | 12 | 1 | 4 | 0.659752 |
6lg2 | 1.6 | 2,020 | VNL | B | 201 | kd | = | 6.99 | uM | -5.155523 | MOAD | Kd=6.99uM | Q8NN31,Q8NN31 | Predicted transcriptional regulators,Predicted transcriptional regulators | COc1cc(C(=O)[O-])ccc1O | 167.14 | -0.2357 | 69.59 | 2 | 12 | 1 | 4 | 0.659752 |
6lgt | 1.794 | 2,020 | ED3 | A | 502 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | P93836 | 4-hydroxyphenylpyruvate dioxygenase | Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1C)c(=O)n(-c1ccccc1Cl)c(=O)n2C | 438.871 | 2.62974 | 99.12 | 3 | 31 | 1 | 8 | 0.495583 |
6lhj | 2.4 | 2,020 | EA6 | A | 701 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1OCCCOc1ccc(F)cc1Cl | 345.806 | -1.9781 | 101.68 | 6 | 23 | 4 | 5 | 0.447709 |
6lhj | 2.4 | 2,020 | EA6 | B | 701 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CC1(C)[NH+]=C(N)[NH+]=C(N)N1OCCCOc1ccc(F)cc1Cl | 345.806 | -1.9781 | 101.68 | 6 | 23 | 4 | 5 | 0.447709 |
6lio | 1.76 | 2,020 | EH3 | A | 405 | kd | = | 64.4 | nM | -7.191114 | MOAD | Kd=64.4nM | Q15119,Q15119 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial,[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | CS(=O)(=O)N1CCC(Oc2ccc(-c3c(C(=O)NC[C@H]4CC[C@@H](C(=O)[O-])CC4)noc3-c3cc(Cl)c(O)cc3O)cc2)CC1 | 647.126 | 3.1621 | 182.33 | 9 | 44 | 3 | 10 | 0.31216 |
6lio | 1.76 | 2,020 | EH3 | B | 404 | kd | = | 64.4 | nM | -7.191114 | MOAD | Kd=64.4nM | Q15119,Q15119 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial,[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | CS(=O)(=O)N1CCC(Oc2ccc(-c3c(C(=O)NC[C@H]4CC[C@@H](C(=O)[O-])CC4)noc3-c3cc(Cl)c(O)cc3O)cc2)CC1 | 647.126 | 3.1621 | 182.33 | 9 | 44 | 3 | 10 | 0.31216 |
6lip | 0.98 | 2,020 | EEL | A | 303 | ic50 | = | 75 | uM | -4.124939 | MOAD | ic50=75.0uM | C7C422 | Metallo-beta-lactamase type 2 | O=C([O-])[C@H]1CCCN1C(=O)C(CS)CS | 248.349 | -0.7969 | 60.44 | 4 | 15 | 2 | 5 | 0.640642 |
6liz | 1.05 | 2,020 | EEO | A | 303 | ic50 | = | 20.4 | uM | -4.69037 | MOAD | ic50=20.4uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCCCC[C@@H]1C(=O)[O-] | 244.336 | 0.0734 | 60.44 | 3 | 16 | 1 | 4 | 0.714901 |
6lj0 | 1.2 | 2,020 | EER | A | 301 | ic50 | = | 6.9 | uM | -5.161151 | MOAD | ic50=6.9uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCCC[C@@H]1C(=O)[O-] | 230.309 | -0.3167 | 60.44 | 3 | 15 | 1 | 4 | 0.676168 |
6lj1 | 1.151 | 2,020 | EEX | A | 303 | ic50 | = | 4.6 | uM | -5.337242 | MOAD | ic50=4.6uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-] | 278.353 | 0.4282 | 60.44 | 3 | 19 | 1 | 4 | 0.815645 |
6lj4 | 1.15 | 2,020 | EF9 | A | 303 | ic50 | = | 28.4 | uM | -4.546682 | MOAD | ic50=28.4uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCC[C@H](C(=O)[O-])C1 | 230.309 | -0.4592 | 60.44 | 3 | 15 | 1 | 4 | 0.667476 |
6lj5 | 1.26 | 2,020 | EF0 | A | 402 | ic50 | = | 4.9 | uM | -5.309804 | MOAD | ic50=4.9uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCC(C(=O)[O-])CC1 | 230.309 | -0.4592 | 60.44 | 3 | 15 | 1 | 4 | 0.667476 |
6lj6 | 1.27 | 2,020 | EFF | A | 301 | ic50 | = | 11.1 | uM | -4.954677 | MOAD | ic50=11.1uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCC(C(N)=O)CC1 | 230.333 | 0.2762 | 63.4 | 3 | 15 | 2 | 3 | 0.683878 |
6lj7 | 1.16 | 2,020 | EFR | A | 301 | ic50 | = | 27.9 | uM | -4.554396 | MOAD | ic50=27.9uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCC(CC(N)=O)CC1 | 244.36 | 0.6663 | 63.4 | 4 | 16 | 2 | 3 | 0.713846 |
6lj8 | 1.4 | 2,020 | EG0 | A | 301 | ic50 | = | 19.8 | uM | -4.703335 | MOAD | ic50=19.8uM | C7C422 | Metallo-beta-lactamase type 2 | C[C@H](CS)C(=O)N1CCC(CC(=O)[O-])CC1 | 244.336 | -0.0691 | 60.44 | 4 | 16 | 1 | 4 | 0.704308 |
6ljs | 1.75 | 2,020 | EHR | A | 201 | kd | = | 110.6 | nM | -6.956245 | MOAD | Kd=110.6nM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1ccccc1Nc1ccccc1-c1ccccc1 | 288.326 | 3.4607 | 52.16 | 4 | 22 | 1 | 3 | 0.799545 |
6ljt | 1.45 | 2,020 | EH6 | A | 201 | kd | = | 34.4 | nM | -7.463442 | MOAD | Kd=34.4nM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1ccccc1Nc1cccc(Cl)c1-c1ccccc1 | 322.771 | 4.1141 | 52.16 | 4 | 23 | 1 | 3 | 0.785961 |
6lju | 1.5 | 2,020 | EHU | A | 201 | kd | = | 60.1 | nM | -7.221126 | MOAD | Kd=60.1nM | P15090 | Fatty acid-binding protein, adipocyte | CNc1ccc(Nc2ccccc2C(=O)[O-])c(-c2ccccc2)c1Cl | 351.813 | 4.1558 | 64.19 | 5 | 25 | 2 | 4 | 0.724225 |
6ljv | 1.401 | 2,020 | EHC | A | 201 | kd | = | 37.4 | nM | -7.427128 | MOAD | Kd=37.4nM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2 | 364.808 | 4.049 | 61.39 | 4 | 26 | 1 | 4 | 0.758289 |
6ljw | 1.4 | 2,020 | EHO | A | 201 | ki | = | 50,690 | nM | -4.295078 | BindingDB | Ki=50690nM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1ccccc1Nc1ccccc1 | 212.228 | 1.7937 | 52.16 | 3 | 16 | 1 | 3 | 0.843457 |
6ljx | 1.75 | 2,020 | EHO | A | 201 | ki | = | 50,690.3 | nM | -4.295075 | MOAD | Ki=50690.3nM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])c1ccccc1Nc1ccccc1 | 212.228 | 1.7937 | 52.16 | 3 | 16 | 1 | 3 | 0.843457 |
6lk2 | 2.503 | 2,020 | 7LH | A | 403 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | X6Q997,X6Q997 | 3-dehydroquinate synthase,3-dehydroquinate synthase | O=C(CCc1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O | 355.319 | -2.0612 | 167.58 | 5 | 25 | 5 | 9 | 0.294453 |
6lk2 | 2.503 | 2,020 | 7LH | B | 403 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | X6Q997,X6Q997 | 3-dehydroquinate synthase,3-dehydroquinate synthase | O=C(CCc1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O | 355.319 | -2.0612 | 167.58 | 5 | 25 | 5 | 9 | 0.294453 |
6lk2 | 2.503 | 2,020 | 7LH | C | 403 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | X6Q997,X6Q997 | 3-dehydroquinate synthase,3-dehydroquinate synthase | O=C(CCc1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O | 355.319 | -2.0612 | 167.58 | 5 | 25 | 5 | 9 | 0.294453 |
6lk2 | 2.503 | 2,020 | 7LH | D | 403 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | X6Q997,X6Q997 | 3-dehydroquinate synthase,3-dehydroquinate synthase | O=C(CCc1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O | 355.319 | -2.0612 | 167.58 | 5 | 25 | 5 | 9 | 0.294453 |
6llz | 2.006 | 2,020 | UPG | A | 900 | kd | = | 47.88 | uM | -4.319846 | MOAD | Kd=47.88uM | A0A0A1HA03 | UDP-glycosyltransferase 708C1 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
6llz | 2.006 | 2,020 | UPG | B | 901 | kd | = | 47.88 | uM | -4.319846 | MOAD | Kd=47.88uM | A0A0A1HA03 | UDP-glycosyltransferase 708C1 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
6lob | 2.40006662577 | 2,021 | EO0 | A | 601 | ic50 | = | 167 | nM | -6.777284 | BindingDB | IC50=167nM | P51449 | Nuclear receptor ROR-gamma | CCn1c2ccccc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21 | 420.534 | 4.538 | 68.17 | 6 | 30 | 1 | 4 | 0.497981 |
6lon | 2.2 | 2,020 | LLQ | A | 901 | kd | = | 6.7 | uM | -5.173925 | MOAD | Kd=6.7uM | E5Y7I4 | PFL2/glycerol dehydratase family glycyl radical enzyme | O=S(=O)([O-])C[C@@H](O)CO | 155.151 | -2.1152 | 97.66 | 3 | 9 | 2 | 5 | 0.454154 |
6lon | 2.2 | 2,020 | LLQ | B | 901 | kd | = | 6.7 | uM | -5.173925 | MOAD | Kd=6.7uM | E5Y7I4 | PFL2/glycerol dehydratase family glycyl radical enzyme | O=S(=O)([O-])C[C@@H](O)CO | 155.151 | -2.1152 | 97.66 | 3 | 9 | 2 | 5 | 0.454154 |
6lon | 2.2 | 2,020 | LLQ | C | 901 | kd | = | 6.7 | uM | -5.173925 | MOAD | Kd=6.7uM | E5Y7I4 | PFL2/glycerol dehydratase family glycyl radical enzyme | O=S(=O)([O-])C[C@@H](O)CO | 155.151 | -2.1152 | 97.66 | 3 | 9 | 2 | 5 | 0.454154 |
6lon | 2.2 | 2,020 | LLQ | D | 901 | kd | = | 6.7 | uM | -5.173925 | MOAD | Kd=6.7uM | E5Y7I4 | PFL2/glycerol dehydratase family glycyl radical enzyme | O=S(=O)([O-])C[C@@H](O)CO | 155.151 | -2.1152 | 97.66 | 3 | 9 | 2 | 5 | 0.454154 |
6lp6 | 1.795 | 2,020 | B6U | A | 409 | ic50 | = | 1.2 | nM | -8.920819 | MOAD | ic50=1.2nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2cc(CO)ccc2F)c(F)c1 | 435.361 | 3.6193 | 85.08 | 3 | 32 | 1 | 6 | 0.468042 |
6lp7 | 1.802 | 2,020 | B6R | A | 407 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | COc1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1 | 417.371 | 3.9965 | 74.08 | 3 | 31 | 0 | 6 | 0.443759 |
6lp8 | 1.79 | 2,020 | B6O | A | 409 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CN(C)c1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1 | 430.414 | 4.0539 | 68.09 | 3 | 32 | 0 | 6 | 0.432005 |
6lqg | NMR | 2,021 | EN9 | B | 701 | ic50 | = | 0.225 | nM | -9.647817 | BindingDB | IC50=0.225000nM | P49768 | Presenilin-1 | NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1 | 520.892 | 3.9164 | 119.39 | 9 | 34 | 1 | 6 | 0.427091 |
6lr4 | NMR | 2,021 | ESF | B | 502 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM,EC50=28nM | P49768 | Presenilin-1 | CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 | 361.442 | 0.38 | 98.74 | 5 | 26 | 3 | 4 | 0.706043 |
6lr9 | 2.196 | 2,021 | EOR | A | 301 | ic50 | <= | 100 | nM | -7 | BindingDB | IC50=<100nM | P07900 | Heat shock protein HSP 90-alpha | CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CC[NH2+]CC(C)(C)C)OCO2 | 443.597 | 2.5689 | 95.04 | 7 | 31 | 2 | 8 | 0.542024 |
6lrc | 1.831 | 2,020 | KHM | A | 601 | ic50 | = | 2.08 | uM | -5.681937 | MOAD | ic50=2.08uM | Q8N884 | Cyclic GMP-AMP synthase | O=C(N[C@H]1CCCC[C@H]1C(=O)[O-])c1cnn2c(O)cc(-c3ccccc3)nc12 | 379.396 | 1.1404 | 119.65 | 4 | 28 | 2 | 7 | 0.701455 |
6lrc | 1.831 | 2,020 | KHM | B | 601 | ic50 | = | 2.08 | uM | -5.681937 | MOAD | ic50=2.08uM | Q8N884 | Cyclic GMP-AMP synthase | O=C(N[C@H]1CCCC[C@H]1C(=O)[O-])c1cnn2c(O)cc(-c3ccccc3)nc12 | 379.396 | 1.1404 | 119.65 | 4 | 28 | 2 | 7 | 0.701455 |
6lrz | 1.54 | 2,020 | EOU | A | 1001 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | Q14145 | Keap1-DC | COC(=O)/C=C/C(=O)OC | 144.126 | -0.1114 | 52.6 | 2 | 10 | 0 | 4 | 0.400477 |
6lsz | 1.992 | 2,021 | TUH | A | 301 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | P07900 | Heat shock protein HSP 90-alpha | CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O | 364.405 | 3.2539 | 96.07 | 3 | 27 | 3 | 6 | 0.519836 |
6lti | 1.588 | 2,021 | 2GJ | A | 301 | ki | = | 9 | nM | -8.045757 | BindingDB | IC50=12nM,EC50=7nM,Ki=9nM | P07900 | Heat shock protein HSP 90-alpha | CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 | 466.558 | 2.708 | 109.26 | 7 | 34 | 4 | 6 | 0.426387 |
6ltk | 2.141 | 2,021 | E0G | A | 301 | kd | = | 4 | nM | -8.39794 | BindingDB | Kd=4.0nM | P07900 | Heat shock protein HSP 90-alpha | CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 | 464.488 | 3.8605 | 110.24 | 4 | 33 | 3 | 6 | 0.63655 |
6lub | 2.315 | 2,020 | EUX | A | 1101 | ic50 | = | 0.28 | nM | -9.552842 | MOAD | ic50=0.28nM | P00533 | Epidermal growth factor receptor | CC(C)n1c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2c2c(OCC(F)(F)F)cc(N3CC[NH+](C)CC3)cc21 | 670.742 | 3.7836 | 124.5 | 9 | 47 | 2 | 11 | 0.241233 |
6lud | 2.05 | 2,020 | YY3 | A | 1101 | ki | = | 14 | nM | -7.853872 | BindingDB | IC50=2.0nM,Ki=14nM,EC50=6.0nM | P00533 | Epidermal growth factor receptor | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[NH+](C)C | 500.627 | 3.0927 | 88.75 | 10 | 37 | 3 | 7 | 0.290194 |
6lur | 2.0 | 2,020 | EVU | B | 601 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lur | 2.0 | 2,020 | EVU | B | 603 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lur | 2.0 | 2,020 | EVU | B | 602 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lur | 2.0 | 2,020 | EVU | C | 602 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lur | 2.0 | 2,020 | EVU | C | 601 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lur | 2.0 | 2,020 | EVU | D | 601 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lur | 2.0 | 2,020 | EVU | D | 602 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lur | 2.0 | 2,020 | EVU | E | 601 | kd | = | 195 | uM | -3.709965 | MOAD | Kd=195.0uM | null | null | [NH3+]Cc1ccc(-c2ccccc2N2CCNC(=O)C2)cc1 | 282.367 | 1.0317 | 59.98 | 3 | 21 | 2 | 2 | 0.883179 |
6lv1 | 1.2 | 2,020 | BCT | A | 303 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
6lv2 | 1.2 | 2,020 | BCT | A | 304 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
6lv4 | 1.2 | 2,020 | BCT | A | 304 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
6lv6 | 1.2 | 2,020 | BCT | A | 305 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
6lv8 | 1.2 | 2,020 | BCT | A | 305 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
6lvk | 2.29 | 2,020 | EVC | A | 801 | ic50 | = | 4.2 | nM | -8.376751 | MOAD | ic50=4.2nM | P21802 | Fibroblast growth factor receptor 2 | CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CC[NH+](C)CC3)c(OCC[NH+]3CCOCC3)c2)n1 | 599.762 | -0.7144 | 139.48 | 12 | 42 | 5 | 10 | 0.181423 |
6lvk | 2.29 | 2,020 | EVC | B | 801 | ic50 | = | 4.2 | nM | -8.376751 | MOAD | ic50=4.2nM | P21802 | Fibroblast growth factor receptor 2 | CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CC[NH+](C)CC3)c(OCC[NH+]3CCOCC3)c2)n1 | 599.762 | -0.7144 | 139.48 | 12 | 42 | 5 | 10 | 0.181423 |
6lvl | 2.98 | 2,020 | EVL | A | 802 | ic50 | = | 5.1 | nM | -8.29243 | BindingDB | IC50=5.1nM | P21802 | Fibroblast growth factor receptor 2 | CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC([NH+]4CCN(C)CC4)CC3)c(OC)c2)n1 | 582.755 | 1.4647 | 129.05 | 10 | 41 | 4 | 10 | 0.278954 |
6lvl | 2.98 | 2,020 | EVL | B | 804 | ic50 | = | 5.1 | nM | -8.29243 | BindingDB | IC50=5.1nM | P21802 | Fibroblast growth factor receptor 2 | CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC([NH+]4CCN(C)CC4)CC3)c(OC)c2)n1 | 582.755 | 1.4647 | 129.05 | 10 | 41 | 4 | 10 | 0.278954 |
6lvm | 2.53 | 2,020 | EVR | A | 801 | ic50 | = | 2.8 | nM | -8.552842 | BindingDB | IC50=2.8nM | P22607 | Fibroblast growth factor receptor 3 | CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC([NH+]4CCN(C)CC4)CC3)c(OC)c2)ncc1CCc1cc(OC)cc(OC)c1 | 745.971 | 3.8721 | 134.62 | 15 | 53 | 4 | 11 | 0.141416 |
6lx4 | 2.13 | 2,020 | F5A | A | 501 | ki | = | 35,000 | nM | -4.455932 | BindingDB | EC50=30000nM,IC50=>10000nM,Ki=35000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-] | 317.748 | 2.4783 | 66.43 | 5 | 22 | 0 | 4 | 0.794575 |
6lx4 | 2.13 | 2,020 | F5A | B | 501 | ki | = | 35,000 | nM | -4.455932 | BindingDB | EC50=30000nM,IC50=>10000nM,Ki=35000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-] | 317.748 | 2.4783 | 66.43 | 5 | 22 | 0 | 4 | 0.794575 |
6lx5 | 1.87 | 2,020 | C5F | A | 502 | ec50 | = | 900 | nM | -6.045757 | BindingDB | EC50=900nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)[O-] | 288.15 | 2.2551 | 49.36 | 4 | 18 | 0 | 3 | 0.798409 |
6lx5 | 1.87 | 2,020 | C5F | A | 503 | ec50 | = | 900 | nM | -6.045757 | BindingDB | EC50=900nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)[O-] | 288.15 | 2.2551 | 49.36 | 4 | 18 | 0 | 3 | 0.798409 |
6lx5 | 1.87 | 2,020 | C5F | B | 502 | ec50 | = | 900 | nM | -6.045757 | BindingDB | EC50=900nM | Q07869,Q07869 | Peroxisome proliferator-activated receptor alpha,Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)[O-] | 288.15 | 2.2551 | 49.36 | 4 | 18 | 0 | 3 | 0.798409 |
6lx5 | 1.87 | 2,020 | C5F | B | 501 | ec50 | = | 900 | nM | -6.045757 | BindingDB | EC50=900nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)[O-] | 288.15 | 2.2551 | 49.36 | 4 | 18 | 0 | 3 | 0.798409 |
6lx9 | 1.4 | 2,020 | ACD | A | 502 | ic50 | = | 1,200 | nM | -5.920819 | BindingDB | IC50=1200nM | Q07869 | Peroxisome proliferator-activated receptor alpha | 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 |
6lxa | 1.23 | 2,020 | EPA | A | 502 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 301.45 | 4.658 | 40.13 | 13 | 22 | 0 | 2 | 0.366545 |
6lxy | 2.19 | 2,020 | EXF | A | 501 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O | 433.463 | 2.6661 | 116.47 | 8 | 31 | 4 | 8 | 0.431544 |
6lxy | 2.19 | 2,020 | EXF | B | 502 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O | 433.463 | 2.6661 | 116.47 | 8 | 31 | 4 | 8 | 0.431544 |
6lxy | 2.19 | 2,020 | EXF | D | 502 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O | 433.463 | 2.6661 | 116.47 | 8 | 31 | 4 | 8 | 0.431544 |
6lxy | 2.19 | 2,020 | EXF | E | 502 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O | 433.463 | 2.6661 | 116.47 | 8 | 31 | 4 | 8 | 0.431544 |
6lzo | 1.8 | 2,021 | PHN | A | 403 | ic50 | = | 3.6 | nM | -8.443697 | BindingDB | IC50=3.6nM | P00800 | Thermolysin | c1cnc2c(c1)ccc1cccnc12 | 180.21 | 2.783 | 25.78 | 0 | 14 | 0 | 2 | 0.49698 |
6m11 | 2.46 | 2,020 | B49 | a | 1001 | ic50 | = | 33 | uM | -4.481486 | MOAD | ic50=33.0uM | A5H025 | Ribonuclease L | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 399.49 | 1.91784 | 78.43 | 7 | 29 | 4 | 2 | 0.537026 |
6m11 | 2.46 | 2,020 | B49 | b | 802 | ic50 | = | 33 | uM | -4.481486 | MOAD | ic50=33.0uM | A5H025 | Ribonuclease L | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 399.49 | 1.91784 | 78.43 | 7 | 29 | 4 | 2 | 0.537026 |
6m12 | 2.4 | 2,020 | J60 | a | 801 | ic50 | = | 7.6 | uM | -5.119186 | MOAD | ic50=7.6uM | A5H025 | Ribonuclease L | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C | 415.945 | 2.43214 | 78.43 | 7 | 29 | 4 | 2 | 0.523962 |
6m12 | 2.4 | 2,020 | J60 | b | 802 | ic50 | = | 7.6 | uM | -5.119186 | MOAD | ic50=7.6uM | A5H025 | Ribonuclease L | CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C | 415.945 | 2.43214 | 78.43 | 7 | 29 | 4 | 2 | 0.523962 |
6m1j | 1.701 | 2,020 | EZ6 | A | 305 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | Q9I7C2,Q9I7C2 | DNA gyrase subunit B,DNA gyrase subunit B | CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)[O-])CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 | 510.431 | 3.3399 | 124.44 | 5 | 37 | 2 | 8 | 0.347683 |
6m1j | 1.701 | 2,020 | EZ6 | B | 302 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | Q9I7C2,Q9I7C2 | DNA gyrase subunit B,DNA gyrase subunit B | CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)[O-])CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 | 510.431 | 3.3399 | 124.44 | 5 | 37 | 2 | 8 | 0.347683 |
6m1s | 2.254 | 2,020 | EZ9 | A | 301 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | Q9I7C2,Q9I7C2 | DNA gyrase subunit B,DNA gyrase subunit B | CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC(C)(C)C(=O)[O-])nc3)c(-n3ccc(C(F)(F)F)n3)c12 | 556.5 | 4.1034 | 133.67 | 8 | 40 | 2 | 9 | 0.273049 |
6m1s | 2.254 | 2,020 | EZ9 | B | 304 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | Q9I7C2 | DNA gyrase subunit B | CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC(C)(C)C(=O)[O-])nc3)c(-n3ccc(C(F)(F)F)n3)c12 | 556.5 | 4.1034 | 133.67 | 8 | 40 | 2 | 9 | 0.273049 |
6m2b | 1.76 | 2,021 | EZO | A | 403 | ic50 | = | 9.7 | nM | -8.013228 | BindingDB | IC50=9.70nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CN(/N=C/c1ccccc1C(=O)[O-])c1nc(-c2ccccc2Cl)cs1 | 370.841 | 3.2973 | 68.62 | 5 | 25 | 0 | 6 | 0.510144 |
6m2n | 2.198 | 2,020 | 3WL | A | 401 | kd | = | 4.03 | uM | -5.394695 | MOAD | Kd=4.03uM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
6m2n | 2.198 | 2,020 | 3WL | B | 401 | kd | = | 4.03 | uM | -5.394695 | MOAD | Kd=4.03uM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
6m2n | 2.198 | 2,020 | 3WL | C | 401 | kd | = | 4.03 | uM | -5.394695 | MOAD | Kd=4.03uM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
6m2n | 2.198 | 2,020 | 3WL | D | 401 | kd | = | 4.03 | uM | -5.394695 | MOAD | Kd=4.03uM | P0DTD1,P0DTD1 | 3C-like proteinase,3C-like proteinase | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
6m3i | 1.98 | 2,021 | UNU | B | 1101 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | Q9NWY4,P09874 | Histone PARylation factor 1,Poly [ADP-ribose] polymerase 1 | NC(=O)c1ccccc1 | 121.139 | 0.7855 | 43.09 | 1 | 9 | 1 | 1 | 0.585937 |
6m4u | 2.2 | 2,020 | RAP | A | 201 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.600000nM,EC50=30nM,Ki=0.20nM | P62942,P42345,P42345 | Peptidyl-prolyl cis-trans isomerase FKBP1A,Serine/threonine-protein kinase mTOR,Serine/threonine-protein kinase mTOR | 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 |
6m4u | 2.2 | 2,020 | RAP | E | 201 | kd | = | 0.6 | nM | -9.221849 | BindingDB | IC50=>10000nM,Kd=0.600000nM | P62942,P42345,P42345 | Peptidyl-prolyl cis-trans isomerase FKBP1A,Serine/threonine-protein kinase mTOR,Serine/threonine-protein kinase mTOR | 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 |
6m4v | 2.92 | 2,020 | RAP | B | 201 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.600000nM,EC50=30nM,Ki=0.20nM | P62942 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 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 |
6m4v | 2.92 | 2,020 | RAP | D | 201 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.600000nM,EC50=30nM,Ki=0.20nM | P62942 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 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 |
6m4w | 3.11 | 2,020 | RAP | D | 201 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.600000nM,EC50=30nM,Ki=0.20nM | P42345,P62942 | Serine/threonine-protein kinase mTOR,Peptidyl-prolyl cis-trans isomerase FKBP1A | 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 |
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