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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4isk | 1.752 | 2,013 | 1JY | A | 303 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isk | 1.752 | 2,013 | 1JY | B | 303 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isk | 1.752 | 2,013 | 1JY | C | 303 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isk | 1.752 | 2,013 | 1JY | D | 303 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isk | 1.752 | 2,013 | 1JY | E | 303 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isk | 1.752 | 2,013 | 1JY | F | 302 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isk | 1.752 | 2,013 | 1JY | G | 303 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isk | 1.752 | 2,013 | 1JY | H | 303 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P0A884,P0A884 | Thymidylate synthase,Thymidylate synthase | C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3[nH]c(CO)nc(=O)c3cc21 | 644.617 | -3.0642 | 247.81 | 15 | 47 | 4 | 12 | 0.120442 |
4isu | 2.3 | 2,013 | IKM | A | 301 | ki | = | 0.21 | mM | -3.677781 | MOAD | Ki=0.21mM | P19491 | Glutamate receptor 2 | O=C([O-])C[C@@]12O[C@H]3C=CC[NH2+][C@H]3[C@@H]1C(=O)N[C@H]2C(=O)[O-] | 281.244 | -5.3697 | 135.2 | 3 | 20 | 2 | 6 | 0.495703 |
4isu | 2.3 | 2,013 | IKM | B | 301 | ki | = | 0.21 | mM | -3.677781 | MOAD | Ki=0.21mM | P19491 | Glutamate receptor 2 | O=C([O-])C[C@@]12O[C@H]3C=CC[NH2+][C@H]3[C@@H]1C(=O)N[C@H]2C(=O)[O-] | 281.244 | -5.3697 | 135.2 | 3 | 20 | 2 | 6 | 0.495703 |
4ite | 2.49 | 2,014 | TEY | A | 501 | ec50 | = | 0.01 | nM | -11 | BindingDB | EC50=0.010000nM | P11473 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2ncnn2)[C@@H]1O | 512.739 | 5.0076 | 104.29 | 9 | 37 | 3 | 7 | 0.429756 |
4itf | 2.84 | 2,014 | TFY | A | 501 | ec50 | = | 0.29 | nM | -9.537602 | BindingDB | EC50=0.290000nM | P11473 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2cnnn2)[C@@H]1O | 512.739 | 5.0076 | 104.29 | 9 | 37 | 3 | 7 | 0.429756 |
4ith | 2.25 | 2,013 | RCM | A | 307 | ic50 | = | 0.3169 | uM | -6.499078 | MOAD | ic50=0.3169uM | Q13546 | Receptor-interacting serine/threonine-protein kinase 1 | CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O | 277.711 | 1.914 | 65.2 | 2 | 19 | 2 | 2 | 0.823798 |
4ith | 2.25 | 2,013 | RCM | B | 307 | ic50 | = | 0.3169 | uM | -6.499078 | MOAD | ic50=0.3169uM | Q13546 | Receptor-interacting serine/threonine-protein kinase 1 | CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O | 277.711 | 1.914 | 65.2 | 2 | 19 | 2 | 2 | 0.823798 |
4itj | 1.8 | 2,013 | 1HX | A | 301 | ic50 | = | 0.3772 | uM | -6.423428 | MOAD | ic50=0.3772uM | Q13546 | Receptor-interacting serine/threonine-protein kinase 1 | C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl | 305.74 | 3.18028 | 57.82 | 3 | 21 | 1 | 3 | 0.946529 |
4itj | 1.8 | 2,013 | 1HX | B | 301 | ic50 | = | 0.3772 | uM | -6.423428 | MOAD | ic50=0.3772uM | Q13546 | Receptor-interacting serine/threonine-protein kinase 1 | C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl | 305.74 | 3.18028 | 57.82 | 3 | 21 | 1 | 3 | 0.946529 |
4itm | 2.1994 | 2,013 | ATP | A | 401 | ki | = | 3.1 | mM | -2.508638 | MOAD | Ki=3.1mM | O67572 | Tetraacyldisaccharide 4'-kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
4itp | 1.697 | 2,014 | 1GD | A | 304 | ki | = | 54 | nM | -7.267606 | MOAD | Ki=54.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1 | 304.371 | 1.1929 | 89.26 | 5 | 21 | 2 | 3 | 0.869313 |
4iu1 | 1.95 | 2,013 | NNH | A | 403 | ki | ~ | 50 | uM | -4.30103 | MOAD | Ki~50.0uM | Q6TUJ5 | Arginase | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
4iu6 | 1.9 | 2,013 | FZ1 | A | 405 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | P53582 | Methionine aminopeptidase 1 | COc1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1 | 397.482 | 4.027 | 54.38 | 4 | 30 | 0 | 6 | 0.51832 |
4iue | 2.38 | 2,013 | AJ4 | A | 1204 | kd | = | 0.28 | uM | -6.552842 | MOAD | Kd=0.28uM | Q9H2K2 | Tankyrase-2 | Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12 | 253.276 | 3.64262 | 32.86 | 1 | 19 | 1 | 1 | 0.705221 |
4ivb | 1.9 | 2,013 | 1J5 | A | 1201 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P23458 | Tyrosine-protein kinase JAK1 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1 | 309.373 | 3.22078 | 90.52 | 2 | 23 | 2 | 5 | 0.760116 |
4ivb | 1.9 | 2,013 | 1J5 | B | 1201 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P23458 | Tyrosine-protein kinase JAK1 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1 | 309.373 | 3.22078 | 90.52 | 2 | 23 | 2 | 5 | 0.760116 |
4ivc | 2.35 | 2,013 | 1J6 | A | 1201 | ki | = | 0.1 | nM | -10 | MOAD | Ki=0.1nM | P23458 | Tyrosine-protein kinase JAK1 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 | 323.4 | 3.61088 | 90.52 | 3 | 24 | 2 | 5 | 0.770057 |
4ivc | 2.35 | 2,013 | 1J6 | B | 1201 | ki | = | 0.1 | nM | -10 | MOAD | Ki=0.1nM | P23458 | Tyrosine-protein kinase JAK1 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 | 323.4 | 3.61088 | 90.52 | 3 | 24 | 2 | 5 | 0.770057 |
4ivd | 1.93 | 2,013 | 15T | A | 1201 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P23458 | Tyrosine-protein kinase JAK1 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1 | 337.427 | 4.00098 | 90.52 | 4 | 25 | 2 | 5 | 0.752575 |
4ivd | 1.93 | 2,013 | 15T | B | 1201 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P23458 | Tyrosine-protein kinase JAK1 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1 | 337.427 | 4.00098 | 90.52 | 4 | 25 | 2 | 5 | 0.752575 |
4ivm | 2.769 | 2,013 | ACJ | B | 501 | ki | = | 1,710 | nM | -5.767004 | BindingDB | Ki=1710nM | P50336 | Protoporphyrinogen oxidase | O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 360.651 | 3.4228 | 92.5 | 4 | 24 | 0 | 5 | 0.614928 |
4ivo | 2.597 | 2,013 | ACJ | B | 501 | ki | = | 1,710 | nM | -5.767004 | BindingDB | Ki=1710nM | P50336 | Protoporphyrinogen oxidase | O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | 360.651 | 3.4228 | 92.5 | 4 | 24 | 0 | 5 | 0.614928 |
4ivt | 1.6 | 2,013 | VTI | A | 401 | ic50 | = | 1.01 | uM | -5.995679 | MOAD | ic50=1.01uM | P56817 | Beta-secretase 1 | CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl | 433.319 | 1.9276 | 100.75 | 5 | 29 | 4 | 3 | 0.365505 |
4iw0 | 4.0 | 2,013 | BX7 | A | 701 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4iwp | 3.065 | 2,013 | BX7 | A | 701 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4iwq | 3.0 | 2,013 | 1FV | A | 701 | kd | = | 79 | nM | -7.102373 | BindingDB | Kd=79nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1 | 465.622 | 2.231 | 92.61 | 11 | 34 | 4 | 6 | 0.380573 |
4iwz | 1.598 | 2,013 | 1GO | A | 301 | ki | = | 51 | nM | -7.29243 | MOAD | Ki=51.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1 | 304.378 | 0.4282 | 115.04 | 4 | 18 | 2 | 7 | 0.794674 |
4ixg | 1.7 | 2,013 | IXG | X | 302 | ic50 | = | 0.076 | uM | -7.119186 | MOAD | ic50=0.076uM | P16184 | Dihydrofolate reductase | CN(c1ccccc1)c1cnc2nc(N)nc(N)c2c1 | 266.308 | 1.9571 | 93.95 | 2 | 20 | 2 | 6 | 0.735977 |
4ixh | 2.105 | 2,013 | Q21 | A | 504 | ic50 | = | 6.1 | nM | -8.21467 | MOAD | ic50=6.1nM | Q8T6T2,Q8T6T2 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4ixh | 2.105 | 2,013 | Q21 | B | 501 | ic50 | = | 6.1 | nM | -8.21467 | MOAD | ic50=6.1nM | Q8T6T2,Q8T6T2 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4ixh | 2.105 | 2,013 | Q21 | B | 503 | ic50 | = | 6.1 | nM | -8.21467 | MOAD | ic50=6.1nM | Q8T6T2,Q8T6T2 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4ixh | 2.105 | 2,013 | Q21 | C | 502 | ic50 | = | 6.1 | nM | -8.21467 | MOAD | ic50=6.1nM | Q8T6T2,Q8T6T2 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | 409.445 | 5.449 | 77.25 | 5 | 31 | 1 | 5 | 0.417679 |
4iz0 | 2.22 | 2,013 | 2BI | A | 602 | ic50 | ~ | 100 | uM | -4 | MOAD | ic50~100.0uM | O92972 | RNA-directed RNA polymerase | Cc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)no1 | 341.603 | 3.74402 | 72.2 | 3 | 19 | 1 | 4 | 0.863112 |
4iz0 | 2.22 | 2,013 | 2BI | A | 601 | ic50 | ~ | 100 | uM | -4 | MOAD | ic50~100.0uM | O92972 | RNA-directed RNA polymerase | Cc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)no1 | 341.603 | 3.74402 | 72.2 | 3 | 19 | 1 | 4 | 0.863112 |
4izy | 2.3 | 2,013 | 1J2 | A | 401 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P45983,Q9UQF2 | Mitogen-activated protein kinase 8,C-Jun-amino-terminal kinase-interacting protein 1 | CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1 | 469.611 | 3.1493 | 100.35 | 5 | 33 | 2 | 8 | 0.592007 |
4j04 | 2.0 | 2,013 | 1JF | A | 602 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | O92972 | Genome polyprotein | O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl | 414.073 | 3.4645 | 86.3 | 4 | 23 | 1 | 4 | 0.777124 |
4j04 | 2.0 | 2,013 | 1JF | A | 601 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | O92972 | Genome polyprotein | O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl | 414.073 | 3.4645 | 86.3 | 4 | 23 | 1 | 4 | 0.777124 |
4j04 | 2.0 | 2,013 | 1JF | B | 601 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | O92972 | Genome polyprotein | O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl | 414.073 | 3.4645 | 86.3 | 4 | 23 | 1 | 4 | 0.777124 |
4j06 | 2.0 | 2,013 | 1JG | A | 601 | ic50 | = | 4.6 | uM | -5.337242 | MOAD | ic50=4.6uM | O92972 | Genome polyprotein | O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1 | 395.663 | 2.3283 | 86.3 | 4 | 20 | 1 | 5 | 0.860595 |
4j06 | 2.0 | 2,013 | 1JG | B | 601 | ic50 | = | 4.6 | uM | -5.337242 | MOAD | ic50=4.6uM | O92972 | Genome polyprotein | O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1 | 395.663 | 2.3283 | 86.3 | 4 | 20 | 1 | 5 | 0.860595 |
4j08 | 2.1 | 2,013 | 1JH | A | 601 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | O92972 | Genome polyprotein | Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)[O-])cc1 | 382.417 | 2.95162 | 95.53 | 6 | 27 | 1 | 5 | 0.707113 |
4j0a | 2.4 | 2,013 | 1JL | A | 601 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | O92972 | Genome polyprotein | Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)[O-])cc1 | 382.417 | 2.95162 | 95.53 | 6 | 27 | 1 | 5 | 0.707113 |
4j0m | 2.5 | 2,013 | BLD | A | 804 | kd | = | 3.6 | nM | -8.443697 | MOAD | Kd=3.6nM | Q9ZWC8 | Serine/threonine-protein kinase BRI1-like 1 | CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C | 480.686 | 3.39 | 107.22 | 5 | 34 | 4 | 6 | 0.449518 |
4j0m | 2.5 | 2,013 | BLD | B | 801 | kd | = | 3.6 | nM | -8.443697 | MOAD | Kd=3.6nM | Q9ZWC8 | Serine/threonine-protein kinase BRI1-like 1 | CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C | 480.686 | 3.39 | 107.22 | 5 | 34 | 4 | 6 | 0.449518 |
4j0p | 1.97 | 2,013 | 1H8 | A | 504 | ic50 | = | 0.051 | uM | -7.29243 | MOAD | ic50=0.051uM | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=[NH+]1 | 354.365 | 0.37548 | 115 | 3 | 26 | 3 | 5 | 0.73687 |
4j0r | 1.72 | 2,013 | 1H2 | A | 205 | ic50 | = | 0.386 | uM | -6.413413 | MOAD | ic50=0.386uM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(O)cc([C@H](O)c2ccccc2)c1 | 295.338 | 3.74574 | 66.49 | 3 | 22 | 2 | 4 | 0.772054 |
4j0s | 1.84 | 2,013 | 1H3 | A | 205 | ic50 | = | 0.382 | uM | -6.417937 | MOAD | ic50=0.382uM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1 | 295.338 | 3.74574 | 66.49 | 3 | 22 | 2 | 4 | 0.772054 |
4j0t | 2.05 | 2,013 | 6T9 | A | 504 | ic50 | = | 184 | uM | -3.735182 | MOAD | ic50=184.0uM | P56817 | Beta-secretase 1 | CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)[NH+]=C(N)OCC3(F)F)c2)nc1 | 409.388 | 1.1477 | 100.44 | 5 | 29 | 3 | 5 | 0.688004 |
4j0v | 1.94 | 2,013 | 1H7 | A | 504 | ic50 | = | 0.028 | uM | -7.552842 | MOAD | ic50=0.028uM | P56817 | Beta-secretase 1 | C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)OC[C@@H]1F | 372.355 | 0.32348 | 115 | 3 | 27 | 3 | 5 | 0.717995 |
4j0y | 1.77 | 2,013 | 1H6 | A | 504 | ic50 | = | 0.435 | uM | -6.361511 | MOAD | ic50=0.435uM | P56817 | Beta-secretase 1 | C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)OC[C@H]1F | 372.355 | 0.32348 | 115 | 3 | 27 | 3 | 5 | 0.717995 |
4j0z | 2.13 | 2,013 | 1H5 | A | 504 | ic50 | = | 0.077 | uM | -7.113509 | MOAD | ic50=0.077uM | P56817 | Beta-secretase 1 | N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)[NH+]=C(N)OC[C@@H]3F)c2)nc1 | 390.345 | 0.27308 | 115 | 4 | 28 | 3 | 5 | 0.693497 |
4j17 | 1.81 | 2,013 | 1HQ | A | 504 | ic50 | = | 0.054 | uM | -7.267606 | MOAD | ic50=0.054uM | P56817 | Beta-secretase 1 | N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=[NH+]3)c2)nc1 | 390.345 | 0.62068 | 115 | 4 | 28 | 3 | 5 | 0.708118 |
4j1c | 2.01 | 2,013 | 1HO | A | 504 | ic50 | = | 0.049 | uM | -7.309804 | MOAD | ic50=0.049uM | P56817 | Beta-secretase 1 | N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)[NH+]=C(N)OCC3(F)F)c2)nc1 | 408.335 | 0.57028 | 115 | 4 | 29 | 3 | 5 | 0.640271 |
4j1e | 1.78 | 2,013 | 1HM | A | 504 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P56817 | Beta-secretase 1 | N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=[NH+]3)c2)nc1 | 440.352 | 1.25598 | 115 | 4 | 31 | 3 | 5 | 0.619606 |
4j1f | 2.25 | 2,013 | 1HL | A | 504 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=[NH+]1 | 422.362 | 1.30638 | 115 | 3 | 30 | 3 | 5 | 0.645528 |
4j1h | 2.2 | 2,013 | 1HJ | A | 504 | ic50 | = | 0.776 | uM | -6.110138 | MOAD | ic50=0.776uM | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=[NH+]1 | 422.362 | 1.30638 | 115 | 3 | 30 | 3 | 5 | 0.645528 |
4j1i | 2.05 | 2,013 | 1HH | A | 504 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P56817 | Beta-secretase 1 | C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)O[C@@H](C(F)(F)F)[C@@H]1F | 440.352 | 1.25438 | 115 | 3 | 31 | 3 | 5 | 0.621988 |
4j1k | 2.18 | 2,013 | 1HG | A | 504 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P56817 | Beta-secretase 1 | C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)O[C@H](C(F)(F)F)[C@@H]1F | 440.352 | 1.25438 | 115 | 3 | 31 | 3 | 5 | 0.621988 |
4j1p | 1.08 | 2,014 | 1K0 | A | 501 | kd | = | 0.206 | uM | -6.686133 | MOAD | Kd=0.206uM | P25440 | Bromodomain containing 2, isoform CRA_a | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1 | 370.405 | 2.59524 | 93.67 | 6 | 27 | 2 | 6 | 0.692717 |
4j1r | 2.702 | 2,013 | I5R | A | 502 | kd | = | 9,000 | nM | -5.045757 | BindingDB | Kd=9000nM,IC50=18000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12 | 278.315 | 2.5382 | 69.81 | 2 | 21 | 3 | 3 | 0.674387 |
4j1r | 2.702 | 2,013 | I5R | B | 502 | kd | = | 9,000 | nM | -5.045757 | BindingDB | Kd=9000nM,IC50=18000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12 | 278.315 | 2.5382 | 69.81 | 2 | 21 | 3 | 3 | 0.674387 |
4j1r | 2.702 | 2,013 | I5R | C | 502 | kd | = | 9,000 | nM | -5.045757 | BindingDB | Kd=9000nM,IC50=18000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12 | 278.315 | 2.5382 | 69.81 | 2 | 21 | 3 | 3 | 0.674387 |
4j1r | 2.702 | 2,013 | I5R | D | 502 | kd | = | 9,000 | nM | -5.045757 | BindingDB | Kd=9000nM,IC50=18000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12 | 278.315 | 2.5382 | 69.81 | 2 | 21 | 3 | 3 | 0.674387 |
4j21 | 1.93 | 2,013 | AJ6 | A | 1204 | kd | = | 0.039 | uM | -7.408935 | MOAD | Kd=0.039uM | Q9H2K2 | Tankyrase-2 | Cc1cc(=O)[nH]c2cc(-c3ccc(N)cc3Cl)ccc12 | 284.746 | 3.73912 | 58.88 | 1 | 20 | 2 | 2 | 0.668861 |
4j22 | 2.12 | 2,013 | AJ7 | A | 1204 | kd | = | 0.018 | uM | -7.744727 | MOAD | Kd=0.018uM | Q9H2K2 | Tankyrase-2 | Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12 | 426.924 | 1.80182 | 75.63 | 5 | 30 | 3 | 3 | 0.582039 |
4j22 | 2.12 | 2,013 | AJ7 | B | 1204 | kd | = | 0.018 | uM | -7.744727 | MOAD | Kd=0.018uM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12 | 426.924 | 1.80182 | 75.63 | 5 | 30 | 3 | 3 | 0.582039 |
4j24 | 2.1 | 2,013 | EST | A | 600 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4j24 | 2.1 | 2,013 | EST | B | 600 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4j24 | 2.1 | 2,013 | EST | C | 600 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4j24 | 2.1 | 2,013 | EST | D | 600 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4j26 | 2.3 | 2,013 | EST | A | 600 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4j26 | 2.3 | 2,013 | EST | B | 600 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4j28 | 1.73 | 2,013 | EAT | A | 501 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q8A3I4 | Alpha-L-fucosidase | C[C@@H]1[NH2+][C@@H](c2nc3ccccc3[nH]2)[C@H](O)[C@@H]1O | 234.279 | -0.7087 | 85.75 | 1 | 17 | 4 | 3 | 0.525678 |
4j28 | 1.73 | 2,013 | EAT | B | 501 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q8A3I4 | Alpha-L-fucosidase | C[C@@H]1[NH2+][C@@H](c2nc3ccccc3[nH]2)[C@H](O)[C@@H]1O | 234.279 | -0.7087 | 85.75 | 1 | 17 | 4 | 3 | 0.525678 |
4j36 | 2.13 | 2,013 | 1HR | B | 402 | kd | = | 0.14 | uM | -6.853872 | MOAD | Kd=0.14uM | P38169 | Kynurenine 3-monooxygenase | O=C([O-])[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1 | 258.08 | 1.5621 | 57.2 | 3 | 16 | 0 | 3 | 0.772846 |
4j3d | 2.0 | 2,013 | 1JS | A | 303 | ic50 | = | 5.3 | nM | -8.275724 | MOAD | ic50=5.3nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | O=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO | 423.469 | 0.969 | 127.76 | 9 | 31 | 5 | 5 | 0.177733 |
4j3d | 2.0 | 2,013 | 1JS | B | 303 | ic50 | = | 5.3 | nM | -8.275724 | MOAD | ic50=5.3nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | O=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO | 423.469 | 0.969 | 127.76 | 9 | 31 | 5 | 5 | 0.177733 |
4j3e | 1.91 | 2,013 | NUT | A | 201 | ic50 | = | 0.088 | uM | -7.055517 | MOAD | ic50=0.088uM | P56273 | E3 ubiquitin-protein ligase Mdm2 | COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 | 581.5 | 5.8858 | 83.47 | 6 | 40 | 1 | 5 | 0.394015 |
4j3i | 1.24 | 2,014 | 1K0 | A | 201 | kd | = | 8.93 | uM | -5.049149 | MOAD | Kd=8.93uM | O60885 | Bromodomain-containing protein 4 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1 | 370.405 | 2.59524 | 93.67 | 6 | 27 | 2 | 6 | 0.692717 |
4j3l | 2.09 | 2,013 | AJ5 | A | 1204 | kd | = | 0.016 | uM | -7.79588 | MOAD | Kd=0.016uM | Q9H2K2 | Tankyrase-2 | COCCNC(=O)c1ccc(-c2ccc3c(C)cc(=O)[nH]c3c2)c(Cl)c1 | 370.836 | 3.53312 | 71.19 | 5 | 26 | 2 | 3 | 0.674733 |
4j3m | 1.9 | 2,013 | AJ8 | A | 1204 | ic50 | = | 0.021 | uM | -7.677781 | MOAD | ic50=0.021uM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)[O-])cc3Cl)ccc12 | 312.732 | 2.52042 | 72.99 | 2 | 22 | 1 | 3 | 0.789929 |
4j3m | 1.9 | 2,013 | AJ8 | B | 1204 | ic50 | = | 0.021 | uM | -7.677781 | MOAD | ic50=0.021uM | Q9H2K2 | Tankyrase-2 | Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)[O-])cc3Cl)ccc12 | 312.732 | 2.52042 | 72.99 | 2 | 22 | 1 | 3 | 0.789929 |
4j51 | 2.3 | 2,013 | N75 | A | 401 | ic50 | = | 0.259 | uM | -6.5867 | MOAD | ic50=0.259uM | Q9Y2R2 | Tyrosine-protein phosphatase non-receptor type 22 | O=C(COc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1 | 500.914 | 3.8795 | 111.83 | 6 | 36 | 2 | 6 | 0.388545 |
4j51 | 2.3 | 2,013 | N75 | B | 401 | ic50 | = | 0.259 | uM | -6.5867 | MOAD | ic50=0.259uM | Q9Y2R2 | Tyrosine-protein phosphatase non-receptor type 22 | O=C(COc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1 | 500.914 | 3.8795 | 111.83 | 6 | 36 | 2 | 6 | 0.388545 |
4j52 | 2.3 | 2,013 | 1J3 | A | 400 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P53350 | Serine/threonine-protein kinase PLK1 | C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NN4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O | 553.663 | 1.3236 | 107.37 | 7 | 40 | 3 | 8 | 0.441211 |
4j53 | 2.5 | 2,013 | 1J4 | A | 403 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P53350 | Serine/threonine-protein kinase PLK1 | COc1cc(C(=O)N[C@H]2CC[N@H+](C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 562.617 | 2.1355 | 104.13 | 6 | 40 | 3 | 7 | 0.495837 |
4j5j | 1.8 | 2,013 | 478 | B | 401 | kd | = | 0 | M | -6.748963 | MOAD | Ka=5610000.0M^-1 | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
4j5j | 1.8 | 2,013 | 478 | B | 402 | kd | = | 0 | M | -6.748963 | MOAD | Ka=5610000.0M^-1 | P03367 | Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
4j6i | 2.9 | 2,013 | 1JV | A | 1201 | ic50 | = | 1.4 | nM | -8.853872 | BindingDB | IC50=1.4nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1 | 490.511 | 4.2002 | 90.88 | 5 | 34 | 1 | 9 | 0.451031 |
4j71 | 2.31 | 2,013 | 1JX | A | 501 | kd | = | 600,000 | nM | -3.221849 | BindingDB | Kd=600000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | C[C@H]1Nc2cccnc2NC1=O | 163.18 | 0.8341 | 54.02 | 0 | 12 | 2 | 3 | 0.595353 |
4j71 | 2.31 | 2,013 | 1JX | B | 501 | kd | = | 600,000 | nM | -3.221849 | BindingDB | Kd=600000nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | C[C@H]1Nc2cccnc2NC1=O | 163.18 | 0.8341 | 54.02 | 0 | 12 | 2 | 3 | 0.595353 |
4j74 | 1.2 | 2,013 | I18 | A | 202 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC1=[NH+][C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1 | 306.216 | 2.878 | 26 | 2 | 20 | 2 | 1 | 0.876509 |
4j74 | 1.2 | 2,013 | I18 | A | 201 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC1=[NH+][C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1 | 306.216 | 2.878 | 26 | 2 | 20 | 2 | 1 | 0.876509 |
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