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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6c7j | 1.85 | 2,018 | EPV | C | 1001 | ic50 | = | 1.32 | nM | -8.879426 | MOAD | ic50=1.32nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1nc2ccc(C(=O)NCC(C)C)cc2n2c(-c3cc(OC(C)(C)C)ccc3Cl)nnc12 | 465.985 | 5.46942 | 81.41 | 5 | 33 | 1 | 6 | 0.422331 |
6c7j | 1.85 | 2,018 | EPV | D | 1001 | ic50 | = | 1.32 | nM | -8.879426 | MOAD | ic50=1.32nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1nc2ccc(C(=O)NCC(C)C)cc2n2c(-c3cc(OC(C)(C)C)ccc3Cl)nnc12 | 465.985 | 5.46942 | 81.41 | 5 | 33 | 1 | 6 | 0.422331 |
6c7q | 1.51 | 2,018 | EO1 | A | 501 | ki | = | 0.7 | nM | -9.154902 | BindingDB | Ki=0.700000nM,IC50=9.1nM | O60885 | Bromodomain-containing protein 4 | COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c12 | 453.506 | 5.33026 | 106.68 | 4 | 34 | 2 | 8 | 0.371427 |
6c7r | 1.5 | 2,018 | EO4 | A | 201 | kd | = | 2.2 | nM | -8.657577 | MOAD | Kd=2.2nM | O60885 | Bromodomain-containing protein 4 | COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12 | 443.511 | 5.05446 | 106.68 | 5 | 33 | 2 | 8 | 0.391142 |
6c7w | 1.28 | 2,018 | LMS | A | 302 | ki | = | 3,410 | nM | -5.467246 | MOAD | Ki=3410.0nM | P00918 | Carbonic anhydrase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O | 346.325 | -2.7522 | 188.7 | 4 | 23 | 4 | 11 | 0.451224 |
6c7x | 1.5 | 2,018 | EO7 | A | 302 | ki | = | 65.2 | nM | -7.185752 | MOAD | Ki=65.2nM | P00918 | Carbonic anhydrase 2 | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O | 380.77 | -2.0988 | 188.7 | 4 | 24 | 4 | 11 | 0.427272 |
6c8c | 1.5 | 2,019 | EQ7 | B | 201 | ic50 | = | 0.78 | uM | -6.107905 | MOAD | ic50=0.78uM | null | null | CC(C)CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O | 468.724 | 6.3689 | 105.1 | 6 | 30 | 2 | 5 | 0.248339 |
6c8p | 1.635 | 2,018 | EQA | A | 804 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P9WK17 | Malate synthase G | O=C([O-])C(O)=CC(=O)c1ccccc1F | 209.152 | 0.2002 | 77.43 | 3 | 15 | 1 | 4 | 0.437915 |
6c91 | 2.895 | 2,018 | EQD | B | 405 | ki | = | 440 | nM | -6.356547 | BindingDB | Ki=440nM,IC50=1200nM | P41148 | Endoplasmin | Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl | 363.244 | 4.4346 | 58.28 | 5 | 24 | 2 | 4 | 0.704924 |
6c91 | 2.895 | 2,018 | EQD | C | 403 | ki | = | 440 | nM | -6.356547 | BindingDB | Ki=440nM,IC50=1200nM | P41148 | Endoplasmin | Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl | 363.244 | 4.4346 | 58.28 | 5 | 24 | 2 | 4 | 0.704924 |
6c98 | 1.85 | 2,018 | ER7 | B | 101 | kd | ~ | 80 | uM | -4.09691 | MOAD | Kd~80.0uM | P55899,P61769,P61769 | IgG receptor FcRn large subunit p51,Beta-2-microglobulin,Beta-2-microglobulin | CC(=O)c1c(C)nc2ncnn2c1-c1cccc(F)c1 | 270.267 | 2.44142 | 60.15 | 2 | 20 | 0 | 5 | 0.670964 |
6c98 | 1.85 | 2,018 | ER7 | D | 101 | kd | ~ | 80 | uM | -4.09691 | MOAD | Kd~80.0uM | P55899,P61769 | IgG receptor FcRn large subunit p51,Beta-2-microglobulin | CC(=O)c1c(C)nc2ncnn2c1-c1cccc(F)c1 | 270.267 | 2.44142 | 60.15 | 2 | 20 | 0 | 5 | 0.670964 |
6c99 | 2.0 | 2,018 | EQY | A | 301 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P55899,P61769 | IgG receptor FcRn large subunit p51,Beta-2-microglobulin | COC(=O)c1c(-c2cccnc2)nc2ncnn2c1-c1cc(F)cc(F)c1 | 367.315 | 2.9181 | 82.27 | 3 | 27 | 0 | 7 | 0.518006 |
6c99 | 2.0 | 2,018 | EQY | C | 301 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P55899,P61769 | IgG receptor FcRn large subunit p51,Beta-2-microglobulin | COC(=O)c1c(-c2cccnc2)nc2ncnn2c1-c1cc(F)cc(F)c1 | 367.315 | 2.9181 | 82.27 | 3 | 27 | 0 | 7 | 0.518006 |
6c9q | 1.95 | 2,019 | 5N5 | A | 401 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P9WID5 | Adenosine kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O | 267.269 | -2.7304 | 146.95 | 2 | 19 | 4 | 8 | 0.461468 |
6c9s | 2.23 | 2,019 | ERP | A | 401 | ki | = | 48 | nM | -7.318759 | BindingDB | Ki=48nM | P9WID5,P9WID5 | Adenosine kinase,Adenosine kinase | OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O | 428.448 | 1.5046 | 113.52 | 3 | 32 | 3 | 8 | 0.42398 |
6c9s | 2.23 | 2,019 | ERP | B | 401 | ki | = | 48 | nM | -7.318759 | BindingDB | Ki=48nM | P9WID5,P9WID5 | Adenosine kinase,Adenosine kinase | OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O | 428.448 | 1.5046 | 113.52 | 3 | 32 | 3 | 8 | 0.42398 |
6c9v | 1.7 | 2,019 | ERS | A | 401 | ki | = | 120.2 | nM | -6.920096 | MOAD | Ki=120.2nM | P9WID5,P9WID5 | Adenosine kinase,Adenosine kinase | OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O | 412.45 | -0.2356 | 120 | 4 | 30 | 3 | 10 | 0.533382 |
6c9v | 1.7 | 2,019 | ERS | B | 401 | ki | = | 120.2 | nM | -6.920096 | MOAD | Ki=120.2nM | P9WID5,P9WID5 | Adenosine kinase,Adenosine kinase | OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O | 412.45 | -0.2356 | 120 | 4 | 30 | 3 | 10 | 0.533382 |
6cad | 2.55 | 2,018 | EU4 | A | 801 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21 | 472.474 | 5.6232 | 82.51 | 2 | 35 | 1 | 6 | 0.337202 |
6cad | 2.55 | 2,018 | EU4 | B | 801 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21 | 472.474 | 5.6232 | 82.51 | 2 | 35 | 1 | 6 | 0.337202 |
6cbf | 2.3 | 2,018 | EWD | A | 201 | ki | = | 6.8 | uM | -5.167491 | MOAD | Ki=6.8uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=C([O-])c1cc(-c2cn[nH]c2)ccc1Oc1ccccc1 | 279.275 | 2.2325 | 78.04 | 4 | 21 | 1 | 4 | 0.793996 |
6cbf | 2.3 | 2,018 | EWD | C | 201 | ki | = | 6.8 | uM | -5.167491 | MOAD | Ki=6.8uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=C([O-])c1cc(-c2cn[nH]c2)ccc1Oc1ccccc1 | 279.275 | 2.2325 | 78.04 | 4 | 21 | 1 | 4 | 0.793996 |
6cbg | 2.0 | 2,018 | EWG | B | 204 | ki | = | 113 | uM | -3.946922 | MOAD | Ki=113.0uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=C([O-])c1cccc(-c2cn[nH]c2)c1 | 187.178 | 0.4402 | 68.81 | 2 | 14 | 1 | 3 | 0.741193 |
6cbg | 2.0 | 2,018 | EWG | C | 204 | ki | = | 113 | uM | -3.946922 | MOAD | Ki=113.0uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=C([O-])c1cccc(-c2cn[nH]c2)c1 | 187.178 | 0.4402 | 68.81 | 2 | 14 | 1 | 3 | 0.741193 |
6cbh | 2.0 | 2,018 | EWJ | C | 202 | ki | = | 0.51 | uM | -6.29243 | MOAD | Ki=0.51uM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | O=C([O-])c1cc(-c2c[nH]nc2F)ccc1Oc1ccc2ccccc2c1 | 347.325 | 3.5248 | 78.04 | 4 | 26 | 1 | 4 | 0.612549 |
6cby | 2.55 | 2,018 | EW4 | A | 1004 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | Q9NRG4 | N-lysine methyltransferase SMYD2 | Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(C[C@H]4CC[N@H+]([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1 | 502.687 | 2.78832 | 86.41 | 5 | 37 | 2 | 6 | 0.525608 |
6cby | 2.55 | 2,018 | EW4 | B | 1004 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | Q9NRG4 | N-lysine methyltransferase SMYD2 | Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(C[C@H]4CC[N@H+]([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1 | 502.687 | 2.78832 | 86.41 | 5 | 37 | 2 | 6 | 0.525608 |
6cc0 | 2.5 | 2,018 | EWM | A | 301 | ec50 | = | 5 | nM | -8.30103 | BindingDB | EC50=5nM | Q9RMS5,Q9RMS5 | LuxR family transcriptional regulator,LuxR family transcriptional regulator | CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O | 283.412 | 3.339 | 55.4 | 11 | 20 | 1 | 3 | 0.467185 |
6cc0 | 2.5 | 2,018 | EWM | B | 301 | ec50 | = | 5 | nM | -8.30103 | BindingDB | EC50=5nM | Q9RMS5,Q9RMS5 | LuxR family transcriptional regulator,LuxR family transcriptional regulator | CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O | 283.412 | 3.339 | 55.4 | 11 | 20 | 1 | 3 | 0.467185 |
6cck | 1.61 | 2,018 | EXJ | A | 201 | ic50 | = | 0.037 | uM | -7.431798 | MOAD | ic50=0.037uM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 | 328.763 | 3.13468 | 95.96 | 4 | 23 | 1 | 7 | 0.929622 |
6cck | 1.61 | 2,018 | EXJ | B | 201 | ic50 | = | 0.037 | uM | -7.431798 | MOAD | ic50=0.037uM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 | 328.763 | 3.13468 | 95.96 | 4 | 23 | 1 | 7 | 0.929622 |
6ccl | 1.77 | 2,018 | EXG | A | 201 | ic50 | = | 273 | uM | -3.563837 | MOAD | ic50=273.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | c1ccc(Cn2cnc3ncccc32)cc1 | 209.252 | 2.4796 | 30.71 | 2 | 16 | 0 | 3 | 0.648799 |
6ccl | 1.77 | 2,018 | EXG | B | 201 | ic50 | = | 273 | uM | -3.563837 | MOAD | ic50=273.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | c1ccc(Cn2cnc3ncccc32)cc1 | 209.252 | 2.4796 | 30.71 | 2 | 16 | 0 | 3 | 0.648799 |
6ccm | 1.79 | 2,018 | EXP | A | 201 | ic50 | = | 5.6 | uM | -5.251812 | MOAD | ic50=5.6uM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1 | 334.177 | 2.789 | 72.17 | 3 | 20 | 1 | 6 | 0.936831 |
6ccn | 1.87 | 2,018 | EXS | A | 201 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC(C)(CO)[C@@H](O)C(=O)NCCc1nc2cccc(O)c2[nH]1 | 307.35 | 0.3066 | 118.47 | 6 | 22 | 5 | 5 | 0.526046 |
6ccn | 1.87 | 2,018 | EXS | B | 201 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC(C)(CO)[C@@H](O)C(=O)NCCc1nc2cccc(O)c2[nH]1 | 307.35 | 0.3066 | 118.47 | 6 | 22 | 5 | 5 | 0.526046 |
6cco | 1.82 | 2,018 | EXV | A | 201 | ic50 | = | 0.051 | uM | -7.29243 | MOAD | ic50=0.051uM | P0A6I6 | Phosphopantetheine adenylyltransferase | O=C([O-])c1cccc([C@H]2CCC[C@@H]2c2nc3cccc(O)c3[nH]2)c1 | 321.356 | 2.6833 | 89.04 | 3 | 24 | 2 | 4 | 0.77595 |
6ccq | 1.92 | 2,018 | EX7 | A | 201 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12 | 272.735 | 3.7071 | 48.91 | 3 | 19 | 2 | 2 | 0.763577 |
6ccq | 1.92 | 2,018 | EX7 | B | 201 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12 | 272.735 | 3.7071 | 48.91 | 3 | 19 | 2 | 2 | 0.763577 |
6ccs | 2.06 | 2,018 | EXD | A | 201 | ic50 | = | 230 | uM | -3.638272 | MOAD | ic50=230.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Oc1cccc2nc(C(F)(F)F)[nH]c12 | 202.135 | 2.2873 | 48.91 | 0 | 14 | 2 | 2 | 0.68802 |
6ccs | 2.06 | 2,018 | EXD | B | 201 | ic50 | = | 230 | uM | -3.638272 | MOAD | ic50=230.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Oc1cccc2nc(C(F)(F)F)[nH]c12 | 202.135 | 2.2873 | 48.91 | 0 | 14 | 2 | 2 | 0.68802 |
6ccy | 2.18 | 2,018 | EX4 | A | 501 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | null | null | C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CC[NH+]4CCCC4)CC3)c21 | 572.631 | 4.0064 | 80.38 | 6 | 41 | 2 | 6 | 0.436841 |
6cd4 | 1.23 | 2,018 | EX1 | A | 201 | ic50 | = | 5.14 | uM | -5.289037 | MOAD | ic50=5.14uM | O60885 | Bromodomain-containing protein 4 | COc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C | 599.76 | 2.8002 | 98.58 | 6 | 44 | 2 | 8 | 0.446713 |
6cdj | 1.13 | 2,018 | GR8 | A | 201 | ki | = | 2 | pM | -11.69897 | MOAD | Ki=2.0pM | Q5RZ08,Q5RZ08 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 720.861 | 4.8914 | 139.32 | 13 | 49 | 3 | 10 | 0.225372 |
6cdl | 1.25 | 2,018 | GR5 | B | 201 | ki | = | 0.012 | nM | -10.920819 | MOAD | Ki=0.012nM | Q5RZ08,Q5RZ08 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 720.861 | 4.8914 | 139.32 | 13 | 49 | 3 | 10 | 0.225372 |
6ce2 | 2.15 | 2,018 | SVR | B | 202 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | P82114,P82114 | Basic phospholipase A2 homolog 1,Basic phospholipase A2 homolog 1 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1 | 1,291.254 | 4.68764 | 500.73 | 16 | 86 | 6 | 23 | 0.071454 |
6ce6 | 1.6 | 2,018 | EYP | A | 1307 | ic50 | = | 5.1 | uM | -5.29243 | MOAD | ic50=5.1uM | Q9UBN7 | Histone deacetylase 6 | O=C([O-])CCc1nc2cc3nc(CCC(=O)[O-])sc3cc2s1 | 334.378 | 0.271 | 106.04 | 6 | 22 | 0 | 8 | 0.64044 |
6ce8 | 1.55 | 2,018 | EYV | A | 1308 | ic50 | = | 390 | uM | -3.408935 | MOAD | ic50=390.0uM | Q9UBN7 | Histone deacetylase 6 | O=C([O-])Cc1nc2ccccc2s1 | 192.219 | 0.5887 | 53.02 | 2 | 13 | 0 | 4 | 0.699313 |
6cea | 1.6 | 2,018 | EYY | A | 1305 | ic50 | >= | 720,000 | nM | -3.142668 | BindingDB | IC50=>720000nM | Q9UBN7 | Histone deacetylase 6 | O=C([O-])CCc1ccc2ccccc2n1 | 200.217 | 0.9173 | 53.02 | 3 | 15 | 0 | 3 | 0.739786 |
6cec | 1.55 | 2,018 | EY7 | A | 1309 | ic50 | = | 45 | uM | -4.346787 | MOAD | ic50=45.0uM | Q9UBN7 | Histone deacetylase 6 | COc1nc2ccccc2nc1CCC(=O)[O-] | 231.231 | 0.3209 | 75.14 | 4 | 17 | 0 | 5 | 0.757102 |
6ced | 1.7 | 2,018 | EYA | A | 1304 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q9UBN7 | Histone deacetylase 6 | Cn1c(CCC(=O)[O-])nc2ccccc2c1=O | 231.231 | -0.384 | 75.02 | 3 | 17 | 0 | 5 | 0.720996 |
6cee | 1.55 | 2,018 | EYM | A | 1304 | ic50 | = | 65 | uM | -4.187087 | MOAD | ic50=65.0uM | Q9UBN7 | Histone deacetylase 6 | Cn1c(=O)c(CCC(=O)[O-])nc2ccccc21 | 231.231 | -0.384 | 75.02 | 3 | 17 | 0 | 5 | 0.720996 |
6cef | 1.8 | 2,018 | EYJ | A | 1307 | ic50 | = | 180 | uM | -3.744727 | MOAD | ic50=180.0uM | Q9UBN7 | Histone deacetylase 6 | O=C([O-])CCc1nc2ccccc2s1 | 206.246 | 0.9788 | 53.02 | 3 | 14 | 0 | 4 | 0.751783 |
6ceo | 1.896 | 2,018 | D57 | A | 301 | ki | >= | 13,000 | nM | -4.886057 | BindingDB | Ki=>13000nM,IC50=>100000nM | P07900 | Heat shock protein HSP 90-alpha | COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1 | 410.426 | 2.701 | 110.88 | 7 | 30 | 2 | 8 | 0.57624 |
6cfc | 2.04 | 2,018 | BLG | A | 601 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | A0A1L7J388 | Lytic transglycosylase | CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)NCCS(=O)(=O)[O-])[NH2+][C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1O | 550.541 | -6.8422 | 277.59 | 11 | 35 | 6 | 14 | 0.102993 |
6cg2 | 2.34 | 2,018 | QC2 | A | 503 | ic50 | = | 550 | nM | -6.259637 | BindingDB | IC50=550nM | O75164 | Lysine-specific demethylase 4A | O=C([O-])c1ccnc(-n2nccc2-c2cccc(O)c2)c1 | 280.263 | 1.0034 | 91.07 | 3 | 21 | 1 | 6 | 0.772558 |
6cg2 | 2.34 | 2,018 | QC2 | B | 503 | ic50 | = | 550 | nM | -6.259637 | BindingDB | IC50=550nM | O75164 | Lysine-specific demethylase 4A | O=C([O-])c1ccnc(-n2nccc2-c2cccc(O)c2)c1 | 280.263 | 1.0034 | 91.07 | 3 | 21 | 1 | 6 | 0.772558 |
6cg2 | 2.34 | 2,018 | QC2 | C | 503 | ic50 | = | 550 | nM | -6.259637 | BindingDB | IC50=550nM | O75164 | Lysine-specific demethylase 4A | O=C([O-])c1ccnc(-n2nccc2-c2cccc(O)c2)c1 | 280.263 | 1.0034 | 91.07 | 3 | 21 | 1 | 6 | 0.772558 |
6cg2 | 2.34 | 2,018 | QC2 | D | 503 | ic50 | = | 550 | nM | -6.259637 | BindingDB | IC50=550nM | O75164 | Lysine-specific demethylase 4A | O=C([O-])c1ccnc(-n2nccc2-c2cccc(O)c2)c1 | 280.263 | 1.0034 | 91.07 | 3 | 21 | 1 | 6 | 0.772558 |
6cgp | 2.5 | 2,018 | F1Y | A | 804 | ic50 | = | 0.058 | uM | -7.236572 | MOAD | ic50=0.058uM | A7YT55 | Hdac6 protein | CCCc1nc2ccccn2c1Nc1ccc(C(=O)NO)cc1 | 310.357 | 3.1494 | 78.66 | 5 | 23 | 3 | 5 | 0.499492 |
6chh | 2.3 | 2,018 | F0P | A | 301 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Ki=89nM,IC50=4360nM,Kd=2700nM | P40261 | Nicotinamide N-methyltransferase | NC(=O)c1cccc(CC[N@@H+](CCC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6chh | 2.3 | 2,018 | F0P | B | 303 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Ki=89nM,IC50=4360nM,Kd=2700nM | P40261 | Nicotinamide N-methyltransferase | NC(=O)c1cccc(CC[N@@H+](CCC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6chh | 2.3 | 2,018 | F0P | C | 301 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Ki=89nM,IC50=4360nM,Kd=2700nM | P40261,P40261 | Nicotinamide N-methyltransferase,Nicotinamide N-methyltransferase | NC(=O)c1cccc(CC[N@@H+](CCC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6chh | 2.3 | 2,018 | F0P | D | 301 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Ki=89nM,IC50=4360nM,Kd=2700nM | P40261 | Nicotinamide N-methyltransferase | NC(=O)c1cccc(CC[N@@H+](CCC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6chl | 2.2 | 2,018 | EXJ | A | 201 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 | 328.763 | 3.13468 | 95.96 | 4 | 23 | 1 | 7 | 0.929622 |
6chl | 2.2 | 2,018 | EXJ | B | 201 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P0A6I6 | Phosphopantetheine adenylyltransferase | CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 | 328.763 | 3.13468 | 95.96 | 4 | 23 | 1 | 7 | 0.929622 |
6chm | 2.28 | 2,018 | F1V | A | 201 | ic50 | = | 199 | uM | -3.701147 | MOAD | ic50=199.0uM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1 | 274.364 | 2.8813 | 54.12 | 4 | 20 | 2 | 2 | 0.900405 |
6chm | 2.28 | 2,018 | F1V | B | 201 | ic50 | = | 199 | uM | -3.701147 | MOAD | ic50=199.0uM | P0A6I6 | Phosphopantetheine adenylyltransferase | COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1 | 274.364 | 2.8813 | 54.12 | 4 | 20 | 2 | 2 | 0.900405 |
6chn | 2.03 | 2,018 | F1D | A | 201 | kd | = | 11 | nM | -7.958607 | MOAD | Kd=11.0nM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COC(=O)N1CCC(Oc2cccc([C@@H](CC#N)Nc3nc4n(n3)C(=O)CC(C)=N4)c2)CC1 | 451.487 | 3.09088 | 134.73 | 6 | 33 | 1 | 10 | 0.70783 |
6chn | 2.03 | 2,018 | F1D | B | 201 | kd | = | 11 | nM | -7.958607 | MOAD | Kd=11.0nM | P0A6I6 | Phosphopantetheine adenylyltransferase | COC(=O)N1CCC(Oc2cccc([C@@H](CC#N)Nc3nc4n(n3)C(=O)CC(C)=N4)c2)CC1 | 451.487 | 3.09088 | 134.73 | 6 | 33 | 1 | 10 | 0.70783 |
6cho | 1.85 | 2,018 | F14 | A | 201 | ic50 | = | 167 | nM | -6.777284 | MOAD | ic50=167.0nM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COc1ccc(Oc2cccc([C@@H](C)Nc3nc4n(n3)C(=O)CC(C)=N4)c2)cc1 | 391.431 | 4.3884 | 90.63 | 6 | 29 | 1 | 8 | 0.670173 |
6cho | 1.85 | 2,018 | F14 | B | 201 | ic50 | = | 167 | nM | -6.777284 | MOAD | ic50=167.0nM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COc1ccc(Oc2cccc([C@@H](C)Nc3nc4n(n3)C(=O)CC(C)=N4)c2)cc1 | 391.431 | 4.3884 | 90.63 | 6 | 29 | 1 | 8 | 0.670173 |
6chp | 1.94 | 2,018 | F0Y | A | 201 | kd | = | 0.075 | nM | -10.124939 | MOAD | Kd=0.075nM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COC(=O)N1CCC(Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)CC1 | 432.528 | 4.3541 | 106.93 | 6 | 32 | 2 | 6 | 0.599498 |
6chp | 1.94 | 2,018 | F0Y | B | 201 | kd | = | 0.075 | nM | -10.124939 | MOAD | Kd=0.075nM | P0A6I6,P0A6I6 | Phosphopantetheine adenylyltransferase,Phosphopantetheine adenylyltransferase | COC(=O)N1CCC(Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)CC1 | 432.528 | 4.3541 | 106.93 | 6 | 32 | 2 | 6 | 0.599498 |
6chq | 1.79 | 2,018 | F0V | A | 201 | ic50 | = | 4.4 | uM | -5.356547 | MOAD | ic50=4.4uM | P0A6I6 | Phosphopantetheine adenylyltransferase | Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]2nc(Cc3ccccc3)[nH]c2n1 | 364.86 | 4.14804 | 57.7 | 4 | 26 | 2 | 3 | 0.534742 |
6cic | 1.752 | 2,018 | 7R2 | A | 803 | ic50 | = | 97 | nM | -7.013228 | BindingDB | IC50=97nM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CC[N@H+](C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | 343.52 | 2.47277 | 43.56 | 6 | 24 | 3 | 3 | 0.557206 |
6cic | 1.752 | 2,018 | 7R2 | B | 803 | ic50 | = | 97 | nM | -7.013228 | BindingDB | IC50=97nM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CC[N@H+](C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | 343.52 | 2.47277 | 43.56 | 6 | 24 | 3 | 3 | 0.557206 |
6cie | 1.95 | 2,018 | 7R2 | A | 503 | ic50 | = | 33,300 | nM | -4.477556 | BindingDB | IC50=33300nM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | 343.52 | 2.47277 | 43.56 | 6 | 24 | 3 | 3 | 0.557206 |
6cie | 1.95 | 2,018 | 7R2 | B | 503 | ic50 | = | 33,300 | nM | -4.477556 | BindingDB | IC50=33300nM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | 343.52 | 2.47277 | 43.56 | 6 | 24 | 3 | 3 | 0.557206 |
6cie | 1.95 | 2,018 | 7R2 | C | 503 | ic50 | = | 33,300 | nM | -4.477556 | BindingDB | IC50=33300nM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | 343.52 | 2.47277 | 43.56 | 6 | 24 | 3 | 3 | 0.557206 |
6cie | 1.95 | 2,018 | 7R2 | D | 503 | ic50 | = | 33,300 | nM | -4.477556 | BindingDB | IC50=33300nM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 | 343.52 | 2.47277 | 43.56 | 6 | 24 | 3 | 3 | 0.557206 |
6cis | 1.51 | 2,018 | X26 | A | 201 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | O60885 | Bromodomain-containing protein 4 | CC(C)Oc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C | 653.852 | 4.113 | 98.58 | 7 | 48 | 2 | 8 | 0.393524 |
6ciy | 1.68 | 2,018 | F3J | A | 201 | ic50 | = | 0.41 | uM | -6.387216 | MOAD | ic50=0.41uM | O60885 | Bromodomain-containing protein 4 | COc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C | 611.771 | 2.9443 | 98.58 | 6 | 45 | 2 | 8 | 0.439437 |
6cj1 | 1.53 | 2,018 | FND | A | 202 | ic50 | = | 6.31 | uM | -5.199971 | MOAD | ic50=6.31uM | O60885 | Bromodomain-containing protein 4 | CC[C@H](C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC([NH+]5CCN(C)CC5)CC4)cc3OC)nc21 | 613.787 | 3.1903 | 98.58 | 7 | 45 | 2 | 8 | 0.41962 |
6cjf | 1.63 | 2,018 | F54 | A | 503 | ic50 | = | 0.0262 | uM | -7.581699 | MOAD | ic50=0.0262uM | Q02127,Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial,Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)[O-])c3C)cc2)c(Cl)n1 | 405.836 | 4.73664 | 65.91 | 3 | 29 | 0 | 4 | 0.461749 |
6cjf | 1.63 | 2,018 | F54 | B | 503 | ic50 | = | 0.0262 | uM | -7.581699 | MOAD | ic50=0.0262uM | Q02127,Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial,Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)[O-])c3C)cc2)c(Cl)n1 | 405.836 | 4.73664 | 65.91 | 3 | 29 | 0 | 4 | 0.461749 |
6cjg | 2.851 | 2,018 | F51 | A | 503 | ic50 | = | 28 | nM | -7.552842 | BindingDB | IC50=28nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1c(-c2ccc(-c3ccccc3)cc2)nc2cnccc2c1C(=O)[O-] | 339.374 | 3.63572 | 65.91 | 3 | 26 | 0 | 4 | 0.571496 |
6ck3 | 2.9 | 2,018 | F67 | A | 402 | ic50 | = | 550 | nM | -6.259637 | BindingDB | IC50=550nM | Q9HBH9 | MAP kinase-interacting serine/threonine-protein kinase 2 | C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc21 | 240.266 | 2.0246 | 66.91 | 2 | 18 | 2 | 4 | 0.842396 |
6ck6 | 3.32 | 2,018 | N45 | A | 402 | ki | = | 3 | nM | -8.522879 | BindingDB | IC50=1.000000nM,Ki=3.0nM | Q9HBH9 | MAP kinase-interacting serine/threonine-protein kinase 2 | Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1 | 340.387 | 1.63282 | 114.93 | 2 | 25 | 3 | 7 | 0.765294 |
6ckc | 2.8 | 2,018 | F5J | A | 701 | kd | = | 6 | nM | -8.221849 | BindingDB | IC50=25nM,Kd=6.0nM,EC50=40nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O | 342.355 | 0.3663 | 126.65 | 3 | 25 | 4 | 8 | 0.541325 |
6cke | 1.37 | 2,019 | 3Z7 | A | 202 | kd | = | 374 | uM | -3.427128 | MOAD | Kd=374.0uM | Q9NAV7 | Dehaloperoxidase B | COc1cc(Br)ccc1O | 203.035 | 2.1633 | 29.46 | 1 | 10 | 1 | 2 | 0.75717 |
6cki | 2.95 | 2,018 | FZJ | A | 402 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | Q9HBH9 | MAP kinase-interacting serine/threonine-protein kinase 2 | CC1(C)NC(=O)c2ccc(Nc3ccncn3)c(=O)n21 | 271.28 | 0.8179 | 88.91 | 2 | 20 | 2 | 6 | 0.843702 |
6ckr | 1.62 | 2,018 | F5V | A | 201 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | O60885 | Bromodomain-containing protein 4 | Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1 | 408.483 | 2.9775 | 85.99 | 4 | 29 | 1 | 6 | 0.562498 |
6ckr | 1.62 | 2,018 | F5V | B | 201 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | O60885 | Bromodomain-containing protein 4 | Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1 | 408.483 | 2.9775 | 85.99 | 4 | 29 | 1 | 6 | 0.562498 |
6cks | 1.72 | 2,018 | F5Y | A | 201 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | O60885 | Bromodomain-containing protein 4 | CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1 | 437.521 | 3.4082 | 83.19 | 5 | 31 | 0 | 7 | 0.477836 |
6ckw | 2.06 | 2,018 | F6D | A | 201 | kd | = | 0.83 | nM | -9.080922 | MOAD | Kd=0.83nM | P0A6I6 | Phosphopantetheine adenylyltransferase | COc1ccccc1[C@H]([NH3+])CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12 | 477.98 | 3.5567 | 127.8 | 9 | 34 | 3 | 8 | 0.33595 |
6ckw | 2.06 | 2,018 | F6D | B | 201 | kd | = | 0.83 | nM | -9.080922 | MOAD | Kd=0.83nM | P0A6I6 | Phosphopantetheine adenylyltransferase | COc1ccccc1[C@H]([NH3+])CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12 | 477.98 | 3.5567 | 127.8 | 9 | 34 | 3 | 8 | 0.33595 |
6ckx | 2.8 | 2,018 | 8M1 | A | 1102 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | Q9NYV4 | Cyclin-dependent kinase 12 | CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ncc3ccccc3n2)CC1 | 440.551 | 4.8065 | 75.94 | 5 | 33 | 1 | 6 | 0.482126 |
6ckx | 2.8 | 2,018 | 8M1 | C | 1102 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | Q9NYV4,Q9NYV4 | Cyclin-dependent kinase 12,Cyclin-dependent kinase 12 | CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ncc3ccccc3n2)CC1 | 440.551 | 4.8065 | 75.94 | 5 | 33 | 1 | 6 | 0.482126 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.