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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6got | 1.56 | 2,018 | F6W | A | 304 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1 | 293.413 | 2.6688 | 60.16 | 5 | 19 | 1 | 3 | 0.862188 |
6gr0 | 2.5 | 2,018 | F8W | A | 201 | kd | = | 88 | pM | -10.055517 | MOAD | Kd=88.0pM | P80188,P80188 | Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin | O=C(CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1)C(=O)[O-])NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1 | 719.813 | -3.3702 | 290.9 | 25 | 51 | 11 | 11 | 0.035573 |
6gr0 | 2.5 | 2,018 | F8W | B | 201 | kd | = | 88 | pM | -10.055517 | MOAD | Kd=88.0pM | P80188,P80188 | Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin | O=C(CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1)C(=O)[O-])NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1 | 719.813 | -3.3702 | 290.9 | 25 | 51 | 11 | 11 | 0.035573 |
6gr0 | 2.5 | 2,018 | F8W | C | 201 | kd | = | 88 | pM | -10.055517 | MOAD | Kd=88.0pM | P80188 | Neutrophil gelatinase-associated lipocalin | O=C(CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1)C(=O)[O-])NCCCC[NH2+]CCCNC(=O)c1ccc(O)c(O)c1 | 719.813 | -3.3702 | 290.9 | 25 | 51 | 11 | 11 | 0.035573 |
6gr7 | 1.4 | 2,018 | F52 | A | 201 | kd | = | 3.19 | uM | -5.496209 | MOAD | Kd=3.19uM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])COc1cc(Cl)c(Cl)cc1Cl | 254.476 | 1.7755 | 49.36 | 3 | 14 | 0 | 3 | 0.772601 |
6gr7 | 1.4 | 2,018 | F52 | B | 201 | kd | = | 3.19 | uM | -5.496209 | MOAD | Kd=3.19uM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])COc1cc(Cl)c(Cl)cc1Cl | 254.476 | 1.7755 | 49.36 | 3 | 14 | 0 | 3 | 0.772601 |
6gr9 | 2.25 | 2,019 | VX6 | A | 401 | kd | = | 6.3 | nM | -8.200659 | BindingDB | Ki=4.6nM,Kd=6.3nM,IC50=25nM | Q9UQB9,Q9NQS7 | Aurora kinase C,Inner centromere protein | Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 465.607 | 2.08612 | 103.27 | 7 | 33 | 4 | 7 | 0.396314 |
6grp | 1.6 | 2,018 | F4Z | A | 202 | kd | = | 3.34 | uM | -5.476254 | MOAD | Kd=3.34uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1[nH]c(Cl)c(Cl)cc1Cl | 198.436 | 2.3351 | 32.86 | 0 | 10 | 1 | 1 | 0.637806 |
6grp | 1.6 | 2,018 | F4Z | A | 201 | kd | = | 3.34 | uM | -5.476254 | MOAD | Kd=3.34uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1[nH]c(Cl)c(Cl)cc1Cl | 198.436 | 2.3351 | 32.86 | 0 | 10 | 1 | 1 | 0.637806 |
6grp | 1.6 | 2,018 | F4Z | B | 201 | kd | = | 3.34 | uM | -5.476254 | MOAD | Kd=3.34uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1[nH]c(Cl)c(Cl)cc1Cl | 198.436 | 2.3351 | 32.86 | 0 | 10 | 1 | 1 | 0.637806 |
6grp | 1.6 | 2,018 | F4Z | B | 202 | kd | = | 3.34 | uM | -5.476254 | MOAD | Kd=3.34uM | P02766,P02766 | Transthyretin,Transthyretin | O=c1[nH]c(Cl)c(Cl)cc1Cl | 198.436 | 2.3351 | 32.86 | 0 | 10 | 1 | 1 | 0.637806 |
6gs6 | 1.16 | 2,019 | EA4 | A | 201 | ki | = | 16,800 | nM | -4.774691 | BindingDB | Ki=16800nM | P62937 | Peptidyl-prolyl cis-trans isomerase A | CCOC(=O)CNC(=O)NCc1ccc(N)cc1 | 251.286 | 0.6311 | 93.45 | 5 | 18 | 3 | 4 | 0.52829 |
6gtt | 2.25 | 2,018 | B96 | A | 500 | kd | = | 12 | nM | -7.920819 | BindingDB | Kd=12nM,IC50=<1000nM | O94804 | Serine/threonine-protein kinase 10 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
6gu2 | 2.0 | 2,018 | F9Z | A | 301 | kd | = | 1,600 | nM | -5.79588 | MOAD | Kd=1600.0nM | P06493 | Cyclin-dependent kinase 1 | C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1 | 402.854 | 1.8875 | 95.34 | 2 | 28 | 4 | 5 | 0.524786 |
6gu3 | 2.65 | 2,018 | FB8 | A | 301 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P06493 | Cyclin-dependent kinase 1 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | 371.466 | 3.37652 | 89.77 | 5 | 26 | 1 | 7 | 0.739403 |
6gu4 | 2.73 | 2,018 | FC8 | A | 301 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | P06493 | Cyclin-dependent kinase 1 | CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3[NH3+])nc21 | 386.911 | 3.2082 | 95.3 | 5 | 27 | 3 | 6 | 0.625375 |
6gu6 | 2.33 | 2,018 | 1QK | A | 301 | kd | = | 1,810 | nM | -5.742321 | MOAD | Kd=1810.0nM | P06493 | Cyclin-dependent kinase 1 | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | 396.495 | 2.2785 | 92.63 | 7 | 29 | 2 | 7 | 0.47017 |
6gu7 | 2.75 | 2,018 | FB8 | A | 301 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P06493,K9J4F7 | Cyclin-dependent kinase 1,Cyclin-dependent kinases regulatory subunit 2 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | 371.466 | 3.37652 | 89.77 | 5 | 26 | 1 | 7 | 0.739403 |
6guc | 2.0 | 2,018 | SU9 | A | 301 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P24941 | Cyclin-dependent kinase 2 | COc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2 | 241.25 | 1.911 | 67.01 | 2 | 18 | 2 | 3 | 0.789098 |
6guc | 2.0 | 2,018 | SU9 | C | 301 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P24941 | Cyclin-dependent kinase 2 | COc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2 | 241.25 | 1.911 | 67.01 | 2 | 18 | 2 | 3 | 0.789098 |
6gue | 1.99 | 2,018 | FB8 | A | 301 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | P24941 | Cyclin-dependent kinase 2 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | 371.466 | 3.37652 | 89.77 | 5 | 26 | 1 | 7 | 0.739403 |
6gue | 1.99 | 2,018 | FB8 | C | 301 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | P24941 | Cyclin-dependent kinase 2 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | 371.466 | 3.37652 | 89.77 | 5 | 26 | 1 | 7 | 0.739403 |
6guh | 1.5 | 2,018 | FB8 | A | 301 | kd | = | 26 | nM | -7.585027 | MOAD | Kd=26.0nM | P24941 | Cyclin-dependent kinase 2 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | 371.466 | 3.37652 | 89.77 | 5 | 26 | 1 | 7 | 0.739403 |
6guk | 1.3 | 2,018 | FC8 | A | 301 | kd | = | 715 | nM | -6.145694 | MOAD | Kd=715.0nM | P24941 | Cyclin-dependent kinase 2 | CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3[NH3+])nc21 | 386.911 | 3.2082 | 95.3 | 5 | 27 | 3 | 6 | 0.625375 |
6gva | 2.15 | 2,019 | FCQ | A | 301 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P24941 | Cyclin-dependent kinase 2 | CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC[NH3+])nc12 | 420.566 | 3.4844 | 107.02 | 8 | 30 | 3 | 6 | 0.297524 |
6gvc | 2.6 | 2,019 | LAB | A | 402 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135,P68135 | Actin, alpha skeletal muscle,Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
6gvc | 2.6 | 2,019 | LAB | B | 402 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135,P68135 | Actin, alpha skeletal muscle,Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
6gvc | 2.6 | 2,019 | LAB | C | 402 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
6gvc | 2.6 | 2,019 | LAB | D | 402 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
6gvf | 2.5 | 2,019 | FE5 | A | 1101 | ki | = | 28 | nM | -7.552842 | MOAD | Ki=28.0nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21 | 309.333 | 2.3798 | 121.67 | 2 | 23 | 2 | 8 | 0.582514 |
6gvg | 3.0 | 2,019 | FCZ | A | 1101 | ki | = | 990 | nM | -6.004365 | BindingDB | Ki=990nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C | 323.36 | 2.68822 | 121.67 | 2 | 24 | 2 | 8 | 0.581179 |
6gvh | 2.74 | 2,019 | FDH | A | 1101 | ki | = | 920 | nM | -6.036212 | BindingDB | Ki=920nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21 | 343.778 | 3.0332 | 121.67 | 2 | 24 | 2 | 8 | 0.536134 |
6gvi | 2.9 | 2,019 | FDW | A | 1101 | ki | = | 150 | nM | -6.823909 | BindingDB | Ki=150nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21 | 324.348 | 1.962 | 147.69 | 2 | 24 | 3 | 9 | 0.506475 |
6gvx | 2.24 | 2,019 | TAK | A | 402 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | Q14680,Q14680 | Maternal embryonic leucine zipper kinase,Maternal embryonic leucine zipper kinase | c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)ccn1 | 400.506 | 2.9059 | 56.75 | 6 | 30 | 1 | 5 | 0.540756 |
6gvx | 2.24 | 2,019 | TAK | B | 402 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | Q14680,Q14680 | Maternal embryonic leucine zipper kinase,Maternal embryonic leucine zipper kinase | c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)ccn1 | 400.506 | 2.9059 | 56.75 | 6 | 30 | 1 | 5 | 0.540756 |
6gvz | 1.54 | 2,018 | CHO | A | 600 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | J9XXB7 | Capsid protein VP1 | C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 448.624 | 2.2594 | 109.69 | 6 | 32 | 3 | 5 | 0.577377 |
6gw0 | 1.4 | 2,018 | TUD | A | 600 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | J9XXB7 | Capsid protein VP1 | C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 498.706 | 3.0547 | 126.76 | 7 | 34 | 3 | 6 | 0.463159 |
6gw2 | 2.05 | 2,018 | TUD | A | 600 | kd | = | 0.000012 | M | -4.910095 | MOAD | Kd=1.23e-05M | Q5F4T5 | Capsid protein | C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 498.706 | 3.0547 | 126.76 | 7 | 34 | 3 | 6 | 0.463159 |
6gw2 | 2.05 | 2,018 | TUD | B | 600 | kd | = | 0.000012 | M | -4.910095 | MOAD | Kd=1.23e-05M | Q5F4T5 | Capsid protein | C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 498.706 | 3.0547 | 126.76 | 7 | 34 | 3 | 6 | 0.463159 |
6gw4 | 2.295 | 2,018 | CHO | A | 600 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0ZNP3 | Capsid protein | C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 448.624 | 2.2594 | 109.69 | 6 | 32 | 3 | 5 | 0.577377 |
6gwe | 2.3 | 2,019 | ODB | A | 301 | ki | = | 42 | nM | -7.376751 | MOAD | Ki=42.0nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O)C[N@@H+](Cc2ccccc2CO)Cc2ccccc2CSC[C@@H](C(N)=O)NC1=O | 668.865 | -2.7096 | 209.91 | 8 | 47 | 8 | 6 | 0.084064 |
6gwe | 2.3 | 2,019 | ODB | H | 301 | ki | = | 42 | nM | -7.376751 | MOAD | Ki=42.0nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O)C[N@@H+](Cc2ccccc2CO)Cc2ccccc2CSC[C@@H](C(N)=O)NC1=O | 668.865 | -2.7096 | 209.91 | 8 | 47 | 8 | 6 | 0.084064 |
6gwr | 2.07 | 2,018 | FEW | A | 1001 | kd | = | 7.9 | nM | -8.102373 | MOAD | Kd=7.9nM | Q08345 | Epithelial discoidin domain-containing receptor 1 | CC(C)c1ccc(C(=O)Nc2cc(C[NH+]3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12 | 561.632 | 3.8539 | 66.97 | 5 | 41 | 2 | 5 | 0.363612 |
6gwr | 2.07 | 2,018 | FEW | B | 1001 | kd | = | 7.9 | nM | -8.102373 | MOAD | Kd=7.9nM | Q08345,Q08345 | Epithelial discoidin domain-containing receptor 1,Epithelial discoidin domain-containing receptor 1 | CC(C)c1ccc(C(=O)Nc2cc(C[NH+]3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12 | 561.632 | 3.8539 | 66.97 | 5 | 41 | 2 | 5 | 0.363612 |
6gx3 | 2.1 | 2,018 | FF2 | A | 504 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gx3 | 2.1 | 2,018 | FF2 | A | 505 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gx3 | 2.1 | 2,018 | FF2 | B | 505 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gx3 | 2.1 | 2,018 | FF2 | B | 504 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gx3 | 2.1 | 2,018 | FF2 | C | 505 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gx3 | 2.1 | 2,018 | FF2 | C | 504 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gx3 | 2.1 | 2,018 | FF2 | D | 505 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gx3 | 2.1 | 2,018 | FF2 | D | 504 | ic50 | = | 250 | nM | -6.60206 | MOAD | ic50=250.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cc2c(Cl)cccc2s1 | 227.672 | 2.6737 | 49.33 | 1 | 14 | 2 | 3 | 0.58139 |
6gxa | 2.1 | 2,018 | TB8 | A | 504 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | A5H660 | Histone deacetylase | O=C(/C=C/c1ccccc1Cl)NO | 197.621 | 1.8586 | 49.33 | 2 | 13 | 2 | 2 | 0.432041 |
6gxa | 2.1 | 2,018 | TB8 | B | 504 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(/C=C/c1ccccc1Cl)NO | 197.621 | 1.8586 | 49.33 | 2 | 13 | 2 | 2 | 0.432041 |
6gxa | 2.1 | 2,018 | TB8 | C | 504 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(/C=C/c1ccccc1Cl)NO | 197.621 | 1.8586 | 49.33 | 2 | 13 | 2 | 2 | 0.432041 |
6gxa | 2.1 | 2,018 | TB8 | D | 504 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | A5H660 | Histone deacetylase | O=C(/C=C/c1ccccc1Cl)NO | 197.621 | 1.8586 | 49.33 | 2 | 13 | 2 | 2 | 0.432041 |
6gxq | 1.96 | 2,019 | FFZ | A | 1005 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1 | 455.558 | 3.9002 | 71 | 5 | 34 | 1 | 4 | 0.549149 |
6gxu | 1.917 | 2,018 | FG8 | A | 504 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | A5H660 | Histone deacetylase | O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO | 305.786 | 4.0098 | 49.33 | 4 | 20 | 2 | 3 | 0.509592 |
6gxu | 1.917 | 2,018 | FG8 | B | 505 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO | 305.786 | 4.0098 | 49.33 | 4 | 20 | 2 | 3 | 0.509592 |
6gxu | 1.917 | 2,018 | FG8 | C | 504 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO | 305.786 | 4.0098 | 49.33 | 4 | 20 | 2 | 3 | 0.509592 |
6gxu | 1.917 | 2,018 | FG8 | D | 504 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | A5H660 | Histone deacetylase | O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO | 305.786 | 4.0098 | 49.33 | 4 | 20 | 2 | 3 | 0.509592 |
6gxw | 2.071 | 2,018 | FGN | A | 504 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | A5H660 | Histone deacetylase | O=C(/C=C/c1ccccc1OCc1c(Cl)cccc1Cl)NO | 338.19 | 4.091 | 58.56 | 5 | 22 | 2 | 3 | 0.4904 |
6gxw | 2.071 | 2,018 | FGN | B | 504 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(/C=C/c1ccccc1OCc1c(Cl)cccc1Cl)NO | 338.19 | 4.091 | 58.56 | 5 | 22 | 2 | 3 | 0.4904 |
6gxw | 2.071 | 2,018 | FGN | C | 805 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(/C=C/c1ccccc1OCc1c(Cl)cccc1Cl)NO | 338.19 | 4.091 | 58.56 | 5 | 22 | 2 | 3 | 0.4904 |
6gxw | 2.071 | 2,018 | FGN | D | 504 | ic50 | = | 440 | nM | -6.356547 | MOAD | ic50=440.0nM | A5H660 | Histone deacetylase | O=C(/C=C/c1ccccc1OCc1c(Cl)cccc1Cl)NO | 338.19 | 4.091 | 58.56 | 5 | 22 | 2 | 3 | 0.4904 |
6gy1 | 2.1 | 2,018 | FGQ | A | 303 | ic50 | = | 0.501 | uM | -6.300162 | MOAD | ic50=0.501uM | P22734 | Catechol O-methyltransferase | Cc1ccc(S(=O)(=O)c2cc(F)c(O)c3ncccc23)cc1 | 317.341 | 3.22072 | 67.26 | 2 | 22 | 1 | 4 | 0.787816 |
6gzd | 2.28 | 2,018 | LCI | A | 1018 | kd | = | 9.8 | nM | -8.008774 | MOAD | Kd=9.8nM | P48729 | Casein kinase I isoform alpha | Cn1ncc(-c2nc(N[C@H]3CC[C@H]([NH3+])CC3)ncc2F)c1CC1CC1 | 345.446 | 1.9337 | 83.27 | 5 | 25 | 2 | 5 | 0.867316 |
6h0f | 3.25 | 2,018 | Y70 | B | 502 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q13422,Q96SW2,Q96SW2 | DNA-binding protein Ikaros,Protein cereblon,Protein cereblon | Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O | 273.248 | -0.33 | 109.57 | 1 | 20 | 2 | 5 | 0.537539 |
6h0f | 3.25 | 2,018 | Y70 | E | 502 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q96SW2,Q96SW2,Q13422 | Protein cereblon,Protein cereblon,DNA-binding protein Ikaros | Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O | 273.248 | -0.33 | 109.57 | 1 | 20 | 2 | 5 | 0.537539 |
6h0f | 3.25 | 2,018 | Y70 | H | 502 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q96SW2,Q96SW2,Q13422 | Protein cereblon,Protein cereblon,DNA-binding protein Ikaros | Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O | 273.248 | -0.33 | 109.57 | 1 | 20 | 2 | 5 | 0.537539 |
6h0f | 3.25 | 2,018 | Y70 | K | 502 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q13422,Q96SW2,Q96SW2 | DNA-binding protein Ikaros,Protein cereblon,Protein cereblon | Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O | 273.248 | -0.33 | 109.57 | 1 | 20 | 2 | 5 | 0.537539 |
6h0g | 4.25 | 2,018 | Y70 | B | 502 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q9BU19,Q96SW2 | Zinc finger protein 692,Protein cereblon | Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O | 273.248 | -0.33 | 109.57 | 1 | 20 | 2 | 5 | 0.537539 |
6h0g | 4.25 | 2,018 | Y70 | E | 502 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q96SW2,Q9BU19 | Protein cereblon,Zinc finger protein 692 | Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O | 273.248 | -0.33 | 109.57 | 1 | 20 | 2 | 5 | 0.537539 |
6h1i | 1.69 | 2,018 | FJH | A | 305 | kd | = | 38 | nM | -7.420216 | BindingDB | IC50=44nM,Kd=38nM | O00625 | Pirin | Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1 | 453.498 | 5.12744 | 89.55 | 4 | 34 | 2 | 5 | 0.447302 |
6h1u | 1.68 | 2,018 | ASP | A | 401 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | P96257 | Probable glutamine-binding lipoprotein GlnH (GLNBP) | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
6h29 | 1.46 | 2,018 | FK8 | A | 302 | ki | = | 2.4 | uM | -5.619789 | MOAD | Ki=2.4uM | P00918 | Carbonic anhydrase 2 | NC(=O)OCc1ccccc1 | 151.165 | 1.2819 | 52.32 | 2 | 11 | 1 | 2 | 0.69177 |
6h2t | 1.67 | 2,018 | GLU | A | 401 | kd | = | 15.2 | uM | -4.818156 | MOAD | Kd=15.2uM | P96257 | Probable glutamine-binding lipoprotein GlnH (GLNBP) | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
6h2z | 1.94 | 2,018 | FKE | A | 302 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1 | 344.436 | 2.3538 | 80.47 | 3 | 24 | 1 | 3 | 0.927929 |
6h33 | 1.58 | 2,018 | FKQ | A | 302 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1 | 360.435 | 1.4578 | 100.7 | 3 | 25 | 2 | 4 | 0.86511 |
6h34 | 1.55 | 2,018 | FKK | A | 302 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 | 378.449 | 0.014 | 84.91 | 4 | 26 | 2 | 3 | 0.786343 |
6h36 | 1.85 | 2,018 | FKE | A | 302 | ki | = | 0.45 | nM | -9.346787 | MOAD | Ki=0.45nM | P43166 | Carbonic anhydrase 7 | NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1 | 344.436 | 2.3538 | 80.47 | 3 | 24 | 1 | 3 | 0.927929 |
6h37 | 1.9 | 2,018 | FKQ | A | 302 | ki | = | 2.6 | nM | -8.585027 | MOAD | Ki=2.6nM | P43166 | Carbonic anhydrase 7 | NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1 | 360.435 | 1.4578 | 100.7 | 3 | 25 | 2 | 4 | 0.86511 |
6h38 | 1.7 | 2,018 | FKK | A | 302 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | P43166 | Carbonic anhydrase 7 | NS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 | 378.449 | 0.014 | 84.91 | 4 | 26 | 2 | 3 | 0.786343 |
6h3k | 2.48 | 2,018 | FMW | A | 801 | ki | = | 0.11 | mM | -3.958607 | MOAD | Ki=0.11mM | P33981 | Dual specificity protein kinase TTK | CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1 | 446.559 | 4.72902 | 102.67 | 7 | 33 | 2 | 9 | 0.420007 |
6h4a | 2.65 | 2,019 | FNB | A | 801 | ic50 | = | 0.005 | nM | -11.30103 | BindingDB | IC50=0.005nM | Q9UDY8 | Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC | 492.327 | 3.3782 | 133.38 | 7 | 33 | 2 | 10 | 0.401293 |
6h4q | 2.31 | 2,019 | FO2 | A | 403 | ic50 | = | 2.06 | uM | -5.686133 | MOAD | ic50=2.06uM | O75164 | Lysine-specific demethylase 4A | C[N@H+]1CC[C@H](c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 | 311.369 | -0.1041 | 80.9 | 2 | 23 | 2 | 5 | 0.69221 |
6h4q | 2.31 | 2,019 | FO2 | B | 403 | ic50 | = | 2.06 | uM | -5.686133 | MOAD | ic50=2.06uM | O75164 | Lysine-specific demethylase 4A | C[N@H+]1CC[C@H](c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 | 311.369 | -0.1041 | 80.9 | 2 | 23 | 2 | 5 | 0.69221 |
6h4q | 2.31 | 2,019 | FO2 | C | 403 | ic50 | = | 2.06 | uM | -5.686133 | MOAD | ic50=2.06uM | O75164 | Lysine-specific demethylase 4A | C[N@H+]1CC[C@H](c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 | 311.369 | -0.1041 | 80.9 | 2 | 23 | 2 | 5 | 0.69221 |
6h4q | 2.31 | 2,019 | FO2 | D | 403 | ic50 | = | 2.06 | uM | -5.686133 | MOAD | ic50=2.06uM | O75164 | Lysine-specific demethylase 4A | C[N@H+]1CC[C@H](c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 | 311.369 | -0.1041 | 80.9 | 2 | 23 | 2 | 5 | 0.69221 |
6h4t | 2.38 | 2,019 | FOW | A | 403 | ki | = | 0.004 | uM | -8.39794 | MOAD | Ki=0.004uM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-n3cc(CC[N@H+]4CC[C@@]5(CCc6ccccc65)CC4)cn3)nccc12 | 427.532 | 1.6092 | 80.9 | 4 | 32 | 2 | 5 | 0.518603 |
6h4t | 2.38 | 2,019 | FOW | B | 403 | ki | = | 0.004 | uM | -8.39794 | MOAD | Ki=0.004uM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-n3cc(CC[N@H+]4CC[C@@]5(CCc6ccccc65)CC4)cn3)nccc12 | 427.532 | 1.6092 | 80.9 | 4 | 32 | 2 | 5 | 0.518603 |
6h4t | 2.38 | 2,019 | FOW | C | 403 | ki | = | 0.004 | uM | -8.39794 | MOAD | Ki=0.004uM | O75164,O75164 | Lysine-specific demethylase 4A,Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-n3cc(CC[N@H+]4CC[C@@]5(CCc6ccccc65)CC4)cn3)nccc12 | 427.532 | 1.6092 | 80.9 | 4 | 32 | 2 | 5 | 0.518603 |
6h4t | 2.38 | 2,019 | FOW | D | 403 | ki | = | 0.004 | uM | -8.39794 | MOAD | Ki=0.004uM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-n3cc(CC[N@H+]4CC[C@@]5(CCc6ccccc65)CC4)cn3)nccc12 | 427.532 | 1.6092 | 80.9 | 4 | 32 | 2 | 5 | 0.518603 |
6h4z | 2.3 | 2,019 | FQ5 | A | 805 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | Q9UGL1 | Lysine-specific demethylase 5B,Lysine-specific demethylase 5B | O=c1[nH]cnc2c(-n3cc(CC[N@H+]4CC[C@H](c5cccc(Cl)c5)CC4)cn3)nccc12 | 435.939 | 2.1622 | 80.9 | 5 | 31 | 2 | 5 | 0.5031 |
6h4z | 2.3 | 2,019 | FQ5 | A | 806 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | Q9UGL1 | Lysine-specific demethylase 5B,Lysine-specific demethylase 5B | O=c1[nH]cnc2c(-n3cc(CC[N@H+]4CC[C@H](c5cccc(Cl)c5)CC4)cn3)nccc12 | 435.939 | 2.1622 | 80.9 | 5 | 31 | 2 | 5 | 0.5031 |
6h5x | 1.8 | 2,018 | FT8 | A | 709 | ki | = | 0.015 | nM | -10.823909 | BindingDB | Ki=0.015000nM,IC50=0.100000nM | P12821 | Angiotensin-converting enzyme | O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)[O-])N2C1=O)[C@@H](S)Cc1ccccc1 | 407.537 | 0.6063 | 89.54 | 5 | 27 | 2 | 6 | 0.698268 |
6h5x | 1.8 | 2,018 | FT8 | B | 711 | ki | = | 0.015 | nM | -10.823909 | BindingDB | Ki=0.015000nM,IC50=0.100000nM | P12821 | Angiotensin-converting enzyme | O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)[O-])N2C1=O)[C@@H](S)Cc1ccccc1 | 407.537 | 0.6063 | 89.54 | 5 | 27 | 2 | 6 | 0.698268 |
6h6q | 2.63 | 2,018 | FUK | A | 402 | ic50 | = | 7.4 | nM | -8.130768 | BindingDB | IC50=7.4nM | P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4)cc32)[C@@H](C[NH+]2[C@H](C)COC[C@H]2C)C[NH2+]1 | 541.712 | 0.2548 | 86.95 | 6 | 39 | 3 | 5 | 0.488555 |
6h6q | 2.63 | 2,018 | FUK | B | 402 | ic50 | = | 7.4 | nM | -8.130768 | BindingDB | IC50=7.4nM | P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4)cc32)[C@@H](C[NH+]2[C@H](C)COC[C@H]2C)C[NH2+]1 | 541.712 | 0.2548 | 86.95 | 6 | 39 | 3 | 5 | 0.488555 |
6h6r | 2.03 | 2,018 | FUE | A | 403 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P98170 | E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)C[NH2+]1 | 542.679 | 2.7278 | 73.36 | 6 | 40 | 1 | 4 | 0.52014 |
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