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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6kbf | 1.92 | 2,020 | D4X | B | 602 | ic50 | = | 308 | nM | -6.511449 | MOAD | ic50=308.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)N2)C1 | 289.375 | 2.9687 | 69.56 | 2 | 21 | 3 | 3 | 0.783666 |
6kcn | 2.2 | 2,020 | D5F | A | 601 | ic50 | = | 276 | nM | -6.559091 | MOAD | ic50=276.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](Cc2cc3cc(O)cc(O)c3c(=O)o2)C1 | 288.343 | 3.573 | 70.67 | 2 | 21 | 2 | 4 | 0.885838 |
6kcn | 2.2 | 2,020 | D5F | B | 601 | ic50 | = | 276 | nM | -6.559091 | MOAD | ic50=276.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](Cc2cc3cc(O)cc(O)c3c(=O)o2)C1 | 288.343 | 3.573 | 70.67 | 2 | 21 | 2 | 4 | 0.885838 |
6kcn | 2.2 | 2,020 | D5F | C | 601 | ic50 | = | 276 | nM | -6.559091 | MOAD | ic50=276.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](Cc2cc3cc(O)cc(O)c3c(=O)o2)C1 | 288.343 | 3.573 | 70.67 | 2 | 21 | 2 | 4 | 0.885838 |
6kcn | 2.2 | 2,020 | D5F | D | 601 | ic50 | = | 276 | nM | -6.559091 | MOAD | ic50=276.0nM | W7JP72,W7JP72 | Lysine--tRNA ligase,Lysine--tRNA ligase | C[C@H]1CCC[C@H](Cc2cc3cc(O)cc(O)c3c(=O)o2)C1 | 288.343 | 3.573 | 70.67 | 2 | 21 | 2 | 4 | 0.885838 |
6kcx | 1.933 | 2,020 | CIT | A | 505 | ic50 | = | 6 | mM | -2.221849 | MOAD | ic50=6.0mM | Q9WZL1 | Alpha-glucosidase, putative | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
6kcx | 1.933 | 2,020 | CIT | A | 504 | ic50 | = | 6 | mM | -2.221849 | MOAD | ic50=6.0mM | Q9WZL1 | Alpha-glucosidase, putative | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
6kda | 2.909 | 2,020 | SAH | A | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UBC3,Q9UJW3 | DNA (cytosine-5)-methyltransferase 3B,DNA (cytosine-5)-methyltransferase 3-like | 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 |
6kda | 2.909 | 2,020 | SAH | D | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UJW3,Q9UBC3 | DNA (cytosine-5)-methyltransferase 3-like,DNA (cytosine-5)-methyltransferase 3B | 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 |
6kdb | 2.862 | 2,020 | SAH | A | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UBC3,Q9UJW3 | DNA (cytosine-5)-methyltransferase 3B,DNA (cytosine-5)-methyltransferase 3-like | 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 |
6kdb | 2.862 | 2,020 | SAH | D | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UJW3,Q9UBC3 | DNA (cytosine-5)-methyltransferase 3-like,DNA (cytosine-5)-methyltransferase 3B | 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 |
6kdl | 3.274 | 2,020 | SAH | A | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UBC3,Q9UJW3 | DNA (cytosine-5)-methyltransferase 3B,DNA (cytosine-5)-methyltransferase 3-like | 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 |
6kdl | 3.274 | 2,020 | SAH | D | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UJW3,Q9UBC3 | DNA (cytosine-5)-methyltransferase 3-like,DNA (cytosine-5)-methyltransferase 3B | 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 |
6kdt | 2.87 | 2,020 | SAH | A | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UBC3,Q9UJW3 | DNA (cytosine-5)-methyltransferase 3B,DNA (cytosine-5)-methyltransferase 3-like | 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 |
6kdt | 2.87 | 2,020 | SAH | D | 901 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q9UJW3,Q9UBC3 | DNA (cytosine-5)-methyltransferase 3-like,DNA (cytosine-5)-methyltransferase 3B | 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 |
6kdx | 2.44 | 2,019 | D6X | A | 803 | ic50 | = | 294 | nM | -6.531653 | MOAD | ic50=294.0nM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1 | 318.384 | 2.94394 | 68 | 4 | 24 | 1 | 6 | 0.626395 |
6kdz | 3.1 | 2,019 | D79 | A | 803 | ic50 | = | 2.9 | nM | -8.537602 | BindingDB | IC50=2.9nM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1 | 360.381 | 1.82284 | 106.39 | 3 | 27 | 1 | 9 | 0.522882 |
6ke0 | 2.95 | 2,019 | D7C | A | 803 | ic50 | = | 69 | nM | -7.161151 | BindingDB | IC50=69nM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)nc2n1 | 361.409 | 2.06864 | 81.21 | 2 | 27 | 0 | 7 | 0.545893 |
6kee | 2.12154661767 | 2,020 | D7U | A | 201 | ic50 | = | 7.4 | nM | -8.130768 | BindingDB | IC50=7.4nM | O60885 | Bromodomain-containing protein 4 | Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 | 445.447 | 3.61312 | 93.53 | 5 | 31 | 1 | 6 | 0.506581 |
6kef | 2.44467544859 | 2,020 | D7X | A | 201 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | O60885 | Bromodomain-containing protein 4 | Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2cc[nH]c(=O)c12 | 409.467 | 3.76682 | 92.67 | 5 | 29 | 2 | 5 | 0.52481 |
6kg2 | 2.25 | 2,019 | D8C | A | 500 | ic50 | = | 0.048 | uM | -7.318759 | MOAD | ic50=0.048uM | P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | Cc1c(N2CC[NH+](C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3 | 546.069 | 1.65952 | 104.37 | 4 | 37 | 2 | 6 | 0.483285 |
6kg2 | 2.25 | 2,019 | D8C | B | 500 | ic50 | = | 0.048 | uM | -7.318759 | MOAD | ic50=0.048uM | P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | Cc1c(N2CC[NH+](C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3 | 546.069 | 1.65952 | 104.37 | 4 | 37 | 2 | 6 | 0.483285 |
6khe | 2.8 | 2,019 | 3NG | A | 1000 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | P49760 | Dual specificity protein kinase CLK2 | O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 348.769 | 3.5435 | 77.94 | 3 | 25 | 1 | 5 | 0.572803 |
6khf | 2.598 | 2,019 | 3NG | A | 1000 | ic50 | = | 41 | nM | -7.387216 | BindingDB | IC50=41nM | P49761 | Dual specificity protein kinase CLK3 | O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 348.769 | 3.5435 | 77.94 | 3 | 25 | 1 | 5 | 0.572803 |
6kjz | 2.20000094865 | 2,020 | MKU | A | 503 | ic50 | = | 420 | nM | -6.376751 | MOAD | ic50=420.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4 | 410.466 | 4.9783 | 89.13 | 3 | 30 | 2 | 6 | 0.467663 |
6kjz | 2.20000094865 | 2,020 | MKU | B | 503 | ic50 | = | 420 | nM | -6.376751 | MOAD | ic50=420.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4 | 410.466 | 4.9783 | 89.13 | 3 | 30 | 2 | 6 | 0.467663 |
6kk0 | 2.20008760676 | 2,020 | M36 | A | 501 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1c(OCCCCCCC(=O)[O-])cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 | 535.613 | 5.4325 | 118.26 | 11 | 39 | 1 | 8 | 0.196102 |
6kk0 | 2.20008760676 | 2,020 | M36 | B | 501 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1c(OCCCCCCC(=O)[O-])cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 | 535.613 | 5.4325 | 118.26 | 11 | 39 | 1 | 8 | 0.196102 |
6klk | 1.759 | 2,019 | URF | A | 501 | kd | = | 133.2 | uM | -3.875496 | MOAD | Kd=133.2uM | Q9I676 | D-hydantoinase/dihydropyrimidinase | O=c1[nH]cc(F)c(=O)[nH]1 | 130.078 | -0.7977 | 65.72 | 0 | 9 | 2 | 2 | 0.482565 |
6klz | 0.9 | 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 |
6km0 | 0.93 | 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 |
6km1 | 1.05 | 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 |
6km2 | 0.9 | 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 |
6knh | 1.76 | 2,019 | CIT | A | 501 | ic50 | = | 280 | uM | -3.552842 | MOAD | ic50=280.0uM | A0A0H3JPF2,A0A0H3JPF2 | Probable diaminopimelate decarboxylase protein,Probable diaminopimelate decarboxylase protein | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
6knh | 1.76 | 2,019 | CIT | B | 501 | ic50 | = | 280 | uM | -3.552842 | MOAD | ic50=280.0uM | A0A0H3JPF2,A0A0H3JPF2 | Probable diaminopimelate decarboxylase protein,Probable diaminopimelate decarboxylase protein | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
6knh | 1.76 | 2,019 | CIT | C | 501 | ic50 | = | 280 | uM | -3.552842 | MOAD | ic50=280.0uM | A0A0H3JPF2 | Probable diaminopimelate decarboxylase protein | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
6knr | 2.804 | 2,020 | DL9 | A | 501 | ic50 | = | 56 | nM | -7.251812 | BindingDB | IC50=56.0nM | P62508 | Estrogen-related receptor gamma | OCCC/C(=C(\c1ccc(O)cc1)c1ccc([C@H]2CC[N@@H+](C3CC3)CC2)cc1)c1ccccc1 | 454.634 | 5.0485 | 44.9 | 8 | 34 | 3 | 2 | 0.41729 |
6knr | 2.804 | 2,020 | DL9 | B | 501 | ic50 | = | 56 | nM | -7.251812 | BindingDB | IC50=56.0nM | P62508 | Estrogen-related receptor gamma | OCCC/C(=C(\c1ccc(O)cc1)c1ccc([C@H]2CC[N@@H+](C3CC3)CC2)cc1)c1ccccc1 | 454.634 | 5.0485 | 44.9 | 8 | 34 | 3 | 2 | 0.41729 |
6knz | 2.475 | 2,019 | DN0 | B | 506 | kd | = | 1.26 | uM | -5.899629 | MOAD | Kd=1.26uM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | O=C(Cc1ccc(-c2ccc(OCC[NH+]3CCOCC3)cc2)cn1)NCc1ccccc1 | 432.544 | 1.9014 | 64.89 | 9 | 32 | 2 | 4 | 0.542222 |
6knz | 2.475 | 2,019 | DN0 | D | 504 | kd | = | 1.26 | uM | -5.899629 | MOAD | Kd=1.26uM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | O=C(Cc1ccc(-c2ccc(OCC[NH+]3CCOCC3)cc2)cn1)NCc1ccccc1 | 432.544 | 1.9014 | 64.89 | 9 | 32 | 2 | 4 | 0.542222 |
6kot | 2.149 | 2,019 | DQ0 | A | 701 | ki | = | 4.96 | nM | -8.304518 | MOAD | Ki=4.96nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(COc2cccc(OCCCC(=O)[O-])c2)n1 | 427.868 | 2.4493 | 136.41 | 9 | 30 | 2 | 8 | 0.4966 |
6kot | 2.149 | 2,019 | DQ0 | B | 701 | ki | = | 4.96 | nM | -8.304518 | MOAD | Ki=4.96nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(COc2cccc(OCCCC(=O)[O-])c2)n1 | 427.868 | 2.4493 | 136.41 | 9 | 30 | 2 | 8 | 0.4966 |
6kp2 | 1.973 | 2,019 | DQ3 | A | 702 | ki | = | 1.16 | nM | -8.935542 | MOAD | Ki=1.16nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2ccccc2)n1 | 354.841 | 3.973 | 87.05 | 6 | 25 | 2 | 5 | 0.653757 |
6kp2 | 1.973 | 2,019 | DQ3 | B | 702 | ki | = | 1.16 | nM | -8.935542 | MOAD | Ki=1.16nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2ccccc2)n1 | 354.841 | 3.973 | 87.05 | 6 | 25 | 2 | 5 | 0.653757 |
6kp7 | 1.97 | 2,019 | DQ9 | A | 703 | ki | = | 0.41 | nM | -9.387216 | MOAD | Ki=0.41nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCC(=O)[O-])c2)n1 | 427.868 | 2.1017 | 136.41 | 9 | 30 | 2 | 8 | 0.495129 |
6kp7 | 1.97 | 2,019 | DQ9 | B | 703 | ki | = | 0.41 | nM | -9.387216 | MOAD | Ki=0.41nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCC(=O)[O-])c2)n1 | 427.868 | 2.1017 | 136.41 | 9 | 30 | 2 | 8 | 0.495129 |
6kpr | 2.1 | 2,019 | DQF | A | 703 | ki | = | 0.98 | nM | -9.008774 | MOAD | Ki=0.98nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)[O-])c2)n1 | 455.922 | 2.8819 | 136.41 | 11 | 32 | 2 | 8 | 0.420897 |
6kpr | 2.1 | 2,019 | DQF | B | 703 | ki | = | 0.98 | nM | -9.008774 | MOAD | Ki=0.98nM | D9N170,D9N170 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)[O-])c2)n1 | 455.922 | 2.8819 | 136.41 | 11 | 32 | 2 | 8 | 0.420897 |
6kro | 1.9 | 2,020 | DU9 | A | 1201 | ic50 | = | 39.2 | nM | -7.406714 | MOAD | ic50=39.2nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1 | 510.614 | 2.4196 | 85.01 | 2 | 37 | 1 | 7 | 0.664354 |
6kxx | 1.95 | 2,020 | T02 | A | 501 | ec50 | = | 660 | nM | -6.180456 | BindingDB | EC50=660nM | Q07869 | Peroxisome proliferator-activated receptor alpha | Cc1cc(C(=O)[O-])c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2n1 | 328.779 | 2.86922 | 70.84 | 3 | 23 | 0 | 5 | 0.74087 |
6kxy | 2.0 | 2,020 | T06 | A | 501 | ec50 | = | 1,530 | nM | -5.815309 | BindingDB | EC50=1530nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CCc1cc(C(=O)[O-])c2c(C(CC)CC)nn(-c3ccc(F)cc3)c2n1 | 354.405 | 3.3891 | 70.84 | 6 | 26 | 0 | 5 | 0.680207 |
6kya | 2.89 | 2,020 | DY3 | A | 901 | kd | = | 225 | nM | -6.647817 | BindingDB | IC50=30nM,Kd=225nM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | CSc1nnc(CCCO)n1-c1cc(C)c(C)c(C)c1 | 291.42 | 2.83936 | 50.94 | 5 | 20 | 1 | 5 | 0.860694 |
6kya | 2.89 | 2,020 | DY3 | B | 901 | kd | = | 225 | nM | -6.647817 | BindingDB | IC50=30nM,Kd=225nM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | CSc1nnc(CCCO)n1-c1cc(C)c(C)c(C)c1 | 291.42 | 2.83936 | 50.94 | 5 | 20 | 1 | 5 | 0.860694 |
6kyp | 2.86 | 2,020 | E0O | B | 504 | ec50 | = | 55,000 | nM | -4.259637 | BindingDB | EC50=55000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-] | 213.64 | 1.2473 | 49.36 | 3 | 14 | 0 | 3 | 0.759419 |
6kz5 | 4.45 | 2,020 | E4L | B | 301 | kd | = | 1,510 | nM | -5.821023 | BindingDB | EC50=0.2780nM,Kd=1510nM | P22736,P22736 | Nuclear receptor subfamily 4 group A member 1,Nuclear receptor subfamily 4 group A member 1 | CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC | 322.401 | 3.7466 | 83.83 | 10 | 23 | 2 | 5 | 0.389253 |
6kzc | 2.0 | 2,019 | DZC | A | 901 | ic50 | = | 11.46 | nM | -7.940815 | MOAD | ic50=11.46nM | Q16288 | NT-3 growth factor receptor | Cc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(N2CC[NH+](C)CC2)cc(C(F)(F)F)c1 | 519.551 | 3.04332 | 66.97 | 3 | 38 | 2 | 5 | 0.408737 |
6kzd | 1.708 | 2,019 | DZ6 | A | 901 | ic50 | = | 2.95 | nM | -8.530178 | MOAD | ic50=2.95nM | Q16288 | NT-3 growth factor receptor | Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(C(C)C)cc(N2CC[NH+](C)CC2)c1 | 584.748 | 4.39712 | 92.99 | 5 | 44 | 3 | 6 | 0.210502 |
6kzp | NMR | 2,019 | DZR | A | 2307 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | O43497 | Voltage-dependent T-type calcium channel subunit alpha-1G,Voltage-dependent T-type calcium channel subunit alpha-1G | CC(C)(C)NC(=O)C[N@H+]1CC[C@H](CNC(=O)c2cc(F)cc(Cl)c2)CC1 | 384.903 | 1.4185 | 62.64 | 5 | 26 | 3 | 2 | 0.718595 |
6kzv | 2.4 | 2,020 | E0F | A | 301 | ic50 | = | 5.4 | uM | -5.267606 | MOAD | ic50=5.4uM | P0AES6 | DNA gyrase subunit B | C[N@H+](Cc1ccccc1NC(=O)c1cc2ccccc2[nH]c1=O)C1CCCCC1 | 390.507 | 3.1278 | 66.4 | 5 | 29 | 3 | 2 | 0.626634 |
6kzx | 2.1 | 2,020 | E0L | A | 301 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P0AES6 | DNA gyrase subunit B | CNc1cccc2cc(C(=O)Nc3cccc(C(=O)[O-])c3)c(=O)[nH]c12 | 336.327 | 1.1856 | 114.12 | 4 | 25 | 3 | 5 | 0.661924 |
6kzz | 2.0 | 2,020 | E0R | A | 301 | ic50 | = | 0.0017 | uM | -8.769551 | MOAD | ic50=0.0017uM | P0AES6 | DNA gyrase subunit B | CNc1cccc2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)c(=O)[nH]c12 | 336.327 | 1.1856 | 114.12 | 4 | 25 | 3 | 5 | 0.661924 |
6l04 | 2.21 | 2,020 | 32I | U | 301 | ki | = | 42 | nM | -7.376751 | BindingDB | Ki=42nM | P00749 | Urokinase-type plasminogen activator | COc1ncc(-c2nc(C(=O)NC(N)=[NH2+])c(N)nc2N2CCCCCC2)c(OC)n1 | 416.466 | -1.283 | 179.99 | 5 | 30 | 4 | 9 | 0.338363 |
6l05 | 2.49 | 2,020 | 50I | U | 301 | ki | = | 183 | nM | -6.737549 | BindingDB | Ki=183nM,IC50=530nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])NC(=O)c1nc(-c2cc3ccccc3o2)c(N2CCCCCC2)nc1N | 394.459 | 0.656 | 148.89 | 3 | 29 | 4 | 6 | 0.376367 |
6l11 | 2.05 | 2,020 | E2C | A | 401 | ic50 | = | 705 | nM | -6.151811 | MOAD | ic50=705.0nM | P11309 | Serine/threonine-protein kinase pim-1 | CC[NH+](CC)CCCCCN1c2ccccc2Oc2ccc(Cl)cc21 | 359.921 | 4.6788 | 16.91 | 8 | 25 | 1 | 2 | 0.689082 |
6l12 | 1.87 | 2,020 | E2R | A | 401 | ic50 | = | 162 | nM | -6.790485 | MOAD | ic50=162.0nM | P11309 | Serine/threonine-protein kinase pim-1 | [NH3+][C@H]1CC[C@H](CN2c3ccccc3Oc3ccc(Cl)cc32)CC1 | 329.851 | 4.3845 | 40.11 | 2 | 23 | 1 | 2 | 0.887518 |
6l13 | 2.24 | 2,020 | E2F | A | 401 | ic50 | = | 241.7 | nM | -6.616723 | MOAD | ic50=241.7nM | P11309 | Serine/threonine-protein kinase pim-1 | Clc1ccc2c(c1)N(CCC1CC[NH2+]CC1)c1ccccc1O2 | 329.851 | 3.9473 | 29.08 | 3 | 23 | 1 | 2 | 0.923515 |
6l14 | 1.95 | 2,020 | E2L | A | 401 | ic50 | = | 181.5 | nM | -6.741123 | MOAD | ic50=181.5nM | P11309 | Serine/threonine-protein kinase pim-1 | Clc1ccc2c(c1)N(CCC[C@@H]1CCC[NH2+]C1)c1ccccc1O2 | 343.878 | 4.3374 | 29.08 | 4 | 24 | 1 | 2 | 0.89441 |
6l16 | 2.1 | 2,020 | E2U | A | 401 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P11309 | Serine/threonine-protein kinase pim-1 | [NH3+]CC[N@H+]1CC[C@H](CCN2c3ccncc3Oc3ccc(Cl)cc32)CC1 | 374.916 | 1.9057 | 57.44 | 5 | 26 | 2 | 3 | 0.840066 |
6l1p | 1.231 | 2,020 | E3X | A | 101 | kd | = | 0.31 | mM | -3.508638 | MOAD | Kd=0.31mM | A8MW92,A8MW92,A8MW92 | PHD finger protein 20-like protein 1,PHD finger protein 20-like protein 1,PHD finger protein 20-like protein 1 | C[N@@H+]1CC=C(c2ccc(O)cc2)CC1 | 190.266 | 0.694 | 24.67 | 1 | 14 | 2 | 1 | 0.669009 |
6l1p | 1.231 | 2,020 | E3X | B | 101 | kd | = | 0.31 | mM | -3.508638 | MOAD | Kd=0.31mM | A8MW92,A8MW92,A8MW92 | PHD finger protein 20-like protein 1,PHD finger protein 20-like protein 1,PHD finger protein 20-like protein 1 | C[N@@H+]1CC=C(c2ccc(O)cc2)CC1 | 190.266 | 0.694 | 24.67 | 1 | 14 | 2 | 1 | 0.669009 |
6l1p | 1.231 | 2,020 | E3X | C | 101 | kd | = | 0.31 | mM | -3.508638 | MOAD | Kd=0.31mM | A8MW92 | PHD finger protein 20-like protein 1 | C[N@@H+]1CC=C(c2ccc(O)cc2)CC1 | 190.266 | 0.694 | 24.67 | 1 | 14 | 2 | 1 | 0.669009 |
6l1p | 1.231 | 2,020 | E3X | D | 101 | kd | = | 0.31 | mM | -3.508638 | MOAD | Kd=0.31mM | A8MW92 | PHD finger protein 20-like protein 1 | C[N@@H+]1CC=C(c2ccc(O)cc2)CC1 | 190.266 | 0.694 | 24.67 | 1 | 14 | 2 | 1 | 0.669009 |
6l2q | 2.3 | 2,020 | E4O | A | 702 | kd | = | 1.36 | uM | -5.866461 | MOAD | Kd=1.36uM | V7II86 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O | 386.259 | 0.367 | 111.86 | 6 | 25 | 3 | 5 | 0.622925 |
6l2q | 2.3 | 2,020 | E4O | B | 702 | kd | = | 1.36 | uM | -5.866461 | MOAD | Kd=1.36uM | V7II86 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O | 386.259 | 0.367 | 111.86 | 6 | 25 | 3 | 5 | 0.622925 |
6l36 | 3.301 | 2,020 | F5A | A | 504 | 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 |
6l36 | 3.301 | 2,020 | F5A | B | 504 | 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 |
6l37 | 2.91 | 2,020 | C5F | A | 504 | 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 |
6l37 | 2.91 | 2,020 | C5F | B | 504 | 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 |
6l47 | NMR | 2,020 | E5L | A | 1001 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P35610 | Sterol O-acyltransferase 1 | CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC | 393.568 | 6.2079 | 56.79 | 14 | 28 | 1 | 4 | 0.381877 |
6l47 | NMR | 2,020 | E5L | B | 1001 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P35610 | Sterol O-acyltransferase 1 | CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC | 393.568 | 6.2079 | 56.79 | 14 | 28 | 1 | 4 | 0.381877 |
6l6e | 1.92 | 2,020 | E6L | A | 901 | ki | = | 5 | nM | -8.30103 | BindingDB | Ki=5.0nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl | 483.96 | 2.4318 | 125.39 | 9 | 34 | 3 | 9 | 0.420317 |
6l6k | 1.8 | 2,020 | 9HF | A | 501 | ec50 | = | 143 | nM | -6.844664 | BindingDB | EC50=143nM | P19793 | Retinoic acid receptor RXR-alpha | Cc1cc2c(cc1-n1nnc3cc(C(=O)[O-])ccc31)C(C)(C)CCC2(C)C | 362.453 | 3.44142 | 70.84 | 2 | 27 | 0 | 5 | 0.700041 |
6l71 | 2.109 | 2,021 | NCA | A | 401 | ic50 | = | 11,000 | nM | -4.958607 | BindingDB | IC50=11000nM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | NC(=O)c1cccnc1 | 122.127 | 0.1805 | 55.98 | 1 | 9 | 1 | 2 | 0.577263 |
6l88 | 3.0 | 2,020 | E6R | A | 1001 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P08235 | Mineralocorticoid receptor | Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F | 466.481 | 4.13042 | 88.4 | 6 | 32 | 2 | 5 | 0.571902 |
6l88 | 3.0 | 2,020 | E6R | B | 1001 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P08235 | Mineralocorticoid receptor | Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F | 466.481 | 4.13042 | 88.4 | 6 | 32 | 2 | 5 | 0.571902 |
6l88 | 3.0 | 2,020 | E6R | C | 1001 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P08235 | Mineralocorticoid receptor | Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F | 466.481 | 4.13042 | 88.4 | 6 | 32 | 2 | 5 | 0.571902 |
6l88 | 3.0 | 2,020 | E6R | D | 1001 | ic50 | >= | 1,000 | nM | -6 | BindingDB | IC50=>1000nM | P08235,P08235 | Mineralocorticoid receptor,Mineralocorticoid receptor | Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F | 466.481 | 4.13042 | 88.4 | 6 | 32 | 2 | 5 | 0.571902 |
6l89 | 2.1 | 2,020 | E7C | A | 501 | ki | = | 2.64 | uM | -5.578396 | MOAD | Ki=2.64uM | P37231 | Peroxisome proliferator-activated receptor gamma | COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 | 424.449 | 3.5869 | 113.29 | 6 | 31 | 3 | 7 | 0.479695 |
6l89 | 2.1 | 2,020 | E7C | B | 501 | ki | = | 2.64 | uM | -5.578396 | MOAD | Ki=2.64uM | P37231 | Peroxisome proliferator-activated receptor gamma | COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 | 424.449 | 3.5869 | 113.29 | 6 | 31 | 3 | 7 | 0.479695 |
6l96 | 3.2 | 2,020 | P7F | A | 501 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)[O-] | 489.548 | 4.2194 | 97.09 | 13 | 36 | 0 | 8 | 0.257646 |
6l96 | 3.2 | 2,020 | P7F | B | 501 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)[O-] | 489.548 | 4.2194 | 97.09 | 13 | 36 | 0 | 8 | 0.257646 |
6lb5 | 2.4 | 2,020 | E80 | A | 501 | ki | = | 182 | nM | -6.739929 | BindingDB | Ki=182nM,EC50=19nM | P19793 | Retinoic acid receptor RXR-alpha | CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)[O-])cn1 | 355.458 | 3.7613 | 65.49 | 8 | 26 | 0 | 5 | 0.721183 |
6lb5 | 2.4 | 2,020 | E80 | C | 501 | ki | = | 182 | nM | -6.739929 | BindingDB | Ki=182nM,EC50=19nM | P19793 | Retinoic acid receptor RXR-alpha | CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)[O-])cn1 | 355.458 | 3.7613 | 65.49 | 8 | 26 | 0 | 5 | 0.721183 |
6lb6 | 2.4 | 2,020 | E8O | A | 501 | ec50 | = | 169 | nM | -6.772113 | BindingDB | EC50=169nM | P19793 | Retinoic acid receptor RXR-alpha | CCN(c1ccc(OCC(C)C)c(C(C)C)c1)c1ccc(C(=O)[O-])cn1 | 355.458 | 3.7613 | 65.49 | 8 | 26 | 0 | 5 | 0.721183 |
6ld2 | 1.4 | 2,020 | KY3 | A | 903 | ic50 | = | 246.6 | uM | -3.608007 | MOAD | ic50=246.6uM | A0A024B7W1 | RNA-directed RNA polymerase NS5 | CO[C@H]1C[C@H](OC)[C@H](c2cccs2)C[C@@H]1C(=O)[O-] | 269.342 | 1.0216 | 58.59 | 4 | 18 | 0 | 5 | 0.818641 |
6leg | 2.603 | 2,021 | SJ5 | A | 701 | ki | = | 12 | nM | -7.920819 | BindingDB | Ki=12nM | P05804,P05804 | Beta-D-glucuronidase,Beta-D-glucuronidase | O=C([O-])[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 161.157 | -4.3487 | 97.2 | 1 | 11 | 3 | 4 | 0.361841 |
6leg | 2.603 | 2,021 | SJ5 | B | 701 | ki | = | 12 | nM | -7.920819 | BindingDB | Ki=12nM | P05804,P05804 | Beta-D-glucuronidase,Beta-D-glucuronidase | O=C([O-])[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 161.157 | -4.3487 | 97.2 | 1 | 11 | 3 | 4 | 0.361841 |
6leg | 2.603 | 2,021 | SJ5 | C | 701 | ki | = | 12 | nM | -7.920819 | BindingDB | Ki=12nM | P05804,P05804 | Beta-D-glucuronidase,Beta-D-glucuronidase | O=C([O-])[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 161.157 | -4.3487 | 97.2 | 1 | 11 | 3 | 4 | 0.361841 |
6leg | 2.603 | 2,021 | SJ5 | D | 701 | ki | = | 12 | nM | -7.920819 | BindingDB | Ki=12nM | P05804,P05804 | Beta-D-glucuronidase,Beta-D-glucuronidase | O=C([O-])[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 161.157 | -4.3487 | 97.2 | 1 | 11 | 3 | 4 | 0.361841 |
6leh | 2.0 | 2,020 | EAR | A | 935 | ic50 | = | 3.3 | nM | -8.481486 | MOAD | ic50=3.3nM | Q9R1E6 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12 | 345.786 | 2.68792 | 65.6 | 4 | 24 | 0 | 6 | 0.681831 |
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