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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4hlc | 1.55 | 2,012 | T05 | B | 301 | ic50 | = | 174 | nM | -6.759451 | MOAD | ic50=174.0nM | Q6GJI9,Q6GJI9 | Thymidylate kinase,Thymidylate kinase | Cc1cccc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)[O-])c1 | 498.537 | 1.33504 | 141.6 | 6 | 35 | 1 | 8 | 0.540377 |
4hld | 2.0 | 2,012 | 16T | A | 301 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | Q6GJI9,Q6GJI9 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | 491.953 | 3.02212 | 121.7 | 5 | 33 | 2 | 7 | 0.565426 |
4hld | 2.0 | 2,012 | 16T | B | 301 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | Q6GJI9,Q6GJI9 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | 491.953 | 3.02212 | 121.7 | 5 | 33 | 2 | 7 | 0.565426 |
4hle | 2.78 | 2,013 | 17V | A | 1201 | ic50 | = | 2.2 | nM | -8.657577 | BindingDB | IC50=2.2nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2 | 354.435 | 3.2883 | 83.03 | 3 | 25 | 1 | 6 | 0.782209 |
4hlf | 2.15 | 2,012 | 15Z | A | 1205 | ic50 | = | 870 | nM | -6.060481 | BindingDB | IC50=870nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
4hlf | 2.15 | 2,012 | 15Z | B | 1204 | ic50 | = | 870 | nM | -6.060481 | BindingDB | IC50=870nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
4hlg | 2.0 | 2,012 | 20B | A | 1203 | ic50 | = | 310 | nM | -6.508638 | BindingDB | IC50=310nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | O=c1cc(-c2cccc(O)c2)oc2ccccc12 | 238.242 | 3.1656 | 50.44 | 1 | 18 | 1 | 3 | 0.707998 |
4hlg | 2.0 | 2,012 | 20B | B | 1203 | ic50 | = | 310 | nM | -6.508638 | BindingDB | IC50=310nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2cccc(O)c2)oc2ccccc12 | 238.242 | 3.1656 | 50.44 | 1 | 18 | 1 | 3 | 0.707998 |
4hlh | 1.75 | 2,012 | 20D | A | 1204 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(F)cc2)oc2ccccc12 | 240.233 | 3.5991 | 30.21 | 1 | 18 | 0 | 2 | 0.650155 |
4hlh | 1.75 | 2,012 | 20D | B | 1204 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(F)cc2)oc2ccccc12 | 240.233 | 3.5991 | 30.21 | 1 | 18 | 0 | 2 | 0.650155 |
4hlk | 2.0 | 2,012 | 431 | A | 1203 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 | 236.27 | 3.76842 | 30.21 | 1 | 18 | 0 | 2 | 0.643452 |
4hlk | 2.0 | 2,012 | 431 | B | 1203 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 | 236.27 | 3.76842 | 30.21 | 1 | 18 | 0 | 2 | 0.643452 |
4hlm | 1.95 | 2,012 | 16S | A | 1204 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12 | 254.241 | 2.8712 | 70.67 | 1 | 19 | 2 | 4 | 0.654908 |
4hlm | 1.95 | 2,012 | 16S | B | 1204 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12 | 254.241 | 2.8712 | 70.67 | 1 | 19 | 2 | 4 | 0.654908 |
4hlw | 2.5 | 2,013 | 17W | A | 1002 | ic50 | = | 4,200 | nM | -5.376751 | BindingDB | IC50=4200nM | P10275 | Androgen receptor | c1ccc(OCCSc2nc3ccccc3[nH]2)cc1 | 270.357 | 3.734 | 37.91 | 5 | 19 | 1 | 3 | 0.566753 |
4hlw | 2.5 | 2,013 | TES | A | 1001 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | Androgen receptor | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
4hma | 1.94 | 2,013 | 0ZD | A | 306 | ic50 | = | 26 | nM | -7.585027 | BindingDB | IC50=26nM | P14780,P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | CC(C)[C@H](C(=O)[O-])N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)[O-])C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 881.042 | 3.411 | 213.22 | 20 | 62 | 2 | 10 | 0.116311 |
4hmh | 2.3 | 2,012 | F94 | A | 1204 | ic50 | = | 620 | nM | -6.207608 | BindingDB | IC50=620nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 | 254.241 | 2.8712 | 70.67 | 1 | 19 | 2 | 4 | 0.700092 |
4hmn | 2.4 | 2,013 | 16J | A | 402 | ic50 | = | 0.11 | uM | -6.958607 | MOAD | ic50=0.11uM | P42330 | Aldo-keto reductase family 1 member C3 | O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1 | 309.797 | 1.9142 | 36.02 | 1 | 21 | 0 | 3 | 0.794934 |
4hnc | 1.889 | 2,013 | 0UT | A | 402 | ki | = | 0.67 | mM | -3.173925 | MOAD | Ki=0.67mM | P11444,P11444 | Mandelate racemase,Mandelate racemase | O=C([O-])C(O)(c1ccccc1)c1ccccc1 | 227.239 | 0.6724 | 60.36 | 3 | 17 | 1 | 3 | 0.838051 |
4hnc | 1.889 | 2,013 | 0UT | B | 402 | ki | = | 0.67 | mM | -3.173925 | MOAD | Ki=0.67mM | P11444,P11444 | Mandelate racemase,Mandelate racemase | O=C([O-])C(O)(c1ccccc1)c1ccccc1 | 227.239 | 0.6724 | 60.36 | 3 | 17 | 1 | 3 | 0.838051 |
4hnf | 2.07 | 2,012 | 16W | A | 301 | ic50 | = | 711 | nM | -6.14813 | MOAD | ic50=711.0nM | P48730 | Casein kinase I isoform delta | Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 | 359.817 | 2.9924 | 88.08 | 4 | 25 | 1 | 7 | 0.769971 |
4hnf | 2.07 | 2,012 | 16W | B | 301 | ic50 | = | 711 | nM | -6.14813 | MOAD | ic50=711.0nM | P48730 | Casein kinase I isoform delta | Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 | 359.817 | 2.9924 | 88.08 | 4 | 25 | 1 | 7 | 0.769971 |
4hni | 2.74 | 2,012 | 16W | A | 301 | ic50 | = | 32 | nM | -7.49485 | BindingDB | IC50=32nM | P49674 | Casein kinase I isoform epsilon | Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 | 359.817 | 2.9924 | 88.08 | 4 | 25 | 1 | 7 | 0.769971 |
4hni | 2.74 | 2,012 | 16W | B | 301 | ic50 | = | 32 | nM | -7.49485 | BindingDB | IC50=32nM | P49674 | Casein kinase I isoform epsilon | Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 | 359.817 | 2.9924 | 88.08 | 4 | 25 | 1 | 7 | 0.769971 |
4hnn | 2.4 | 2,013 | LYS | A | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hnn | 2.4 | 2,013 | LYS | B | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hnn | 2.4 | 2,013 | LYS | C | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hnn | 2.4 | 2,013 | LYS | D | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hnn | 2.4 | 2,013 | LYS | E | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hnn | 2.4 | 2,013 | LYS | F | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hnn | 2.4 | 2,013 | LYS | G | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hnn | 2.4 | 2,013 | LYS | H | 401 | kd | = | 0.002 | mM | -5.69897 | MOAD | Kd=0.002mM | D7U7T8,D7U7T8 | Dihydrodipicolinate synthase,Dihydrodipicolinate synthase | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
4hof | 1.76 | 2,014 | 18H | A | 202 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P22906 | Dihydrofolate reductase | COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
4hof | 1.76 | 2,014 | 18H | B | 202 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P22906 | Dihydrofolate reductase | COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
4hog | 2.0 | 2,014 | 18H | A | 302 | ic50 | = | 5.5 | nM | -8.259637 | MOAD | ic50=5.5nM | Q6FPH0 | Dihydrofolate Reductase | COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
4hog | 2.0 | 2,014 | 18H | B | 302 | ic50 | = | 5.5 | nM | -8.259637 | MOAD | ic50=5.5nM | Q6FPH0 | Dihydrofolate Reductase | COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
4hra | 3.15 | 2,013 | EP6 | A | 501 | ki | = | 0.08 | nM | -10.09691 | BindingDB | Ki=0.080000nM,IC50=<0.100000nM | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | CC(C)[N@@H+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1 | 563.727 | 1.9062 | 152.43 | 8 | 41 | 5 | 9 | 0.218009 |
4hse | 2.2 | 2,013 | ADP | A | 602 | kd | = | 13.7 | uM | -4.863279 | MOAD | Kd=13.7uM | Q9RA63 | Chaperone protein ClpB | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
4hso | 2.1 | 2,013 | TYR | A | 401 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | Q9K169,Q9K169 | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase,3-deoxy-D-arabino-heptulosonate 7-phosphate synthase | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
4hso | 2.1 | 2,013 | TYR | B | 401 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | Q9K169,Q9K169 | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase,3-deoxy-D-arabino-heptulosonate 7-phosphate synthase | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
4hso | 2.1 | 2,013 | TYR | C | 401 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | Q9K169,Q9K169 | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase,3-deoxy-D-arabino-heptulosonate 7-phosphate synthase | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
4hso | 2.1 | 2,013 | TYR | D | 401 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | Q9K169,Q9K169 | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase,3-deoxy-D-arabino-heptulosonate 7-phosphate synthase | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
4ht0 | 1.6 | 2,013 | V50 | A | 304 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
4ht2 | 1.45 | 2,013 | V50 | A | 302 | kd | = | 290 | nM | -6.537602 | MOAD | Kd=290.0nM | O43570 | Carbonic anhydrase 12 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
4ht2 | 1.45 | 2,013 | V50 | B | 302 | kd | = | 290 | nM | -6.537602 | MOAD | Kd=290.0nM | O43570 | Carbonic anhydrase 12 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
4ht2 | 1.45 | 2,013 | V50 | C | 302 | kd | = | 290 | nM | -6.537602 | MOAD | Kd=290.0nM | O43570 | Carbonic anhydrase 12 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
4ht2 | 1.45 | 2,013 | V50 | D | 302 | kd | = | 290 | nM | -6.537602 | MOAD | Kd=290.0nM | O43570 | Carbonic anhydrase 12 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
4htx | 1.9 | 2,013 | 19F | A | 1003 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC | 476.577 | 3.82132 | 101.74 | 10 | 35 | 2 | 7 | 0.360826 |
4htx | 1.9 | 2,013 | 19F | B | 1003 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC | 476.577 | 3.82132 | 101.74 | 10 | 35 | 2 | 7 | 0.360826 |
4htx | 1.9 | 2,013 | 19F | C | 1003 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC | 476.577 | 3.82132 | 101.74 | 10 | 35 | 2 | 7 | 0.360826 |
4htx | 1.9 | 2,013 | 19F | D | 1003 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC | 476.577 | 3.82132 | 101.74 | 10 | 35 | 2 | 7 | 0.360826 |
4hu1 | 1.95 | 2,013 | V13 | A | 302 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
4hu1 | 1.95 | 2,013 | V13 | B | 302 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | Q8N1Q1 | Carbonic anhydrase 13 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
4huo | 1.52 | 2,012 | RS8 | X | 301 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P02879 | Ricin | Nc1nc(=O)c2ncc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])nc2[nH]1 | 410.37 | -2.4975 | 195.88 | 7 | 30 | 4 | 9 | 0.325311 |
4hup | 1.699 | 2,012 | 19M | X | 301 | ic50 | = | 15 | uM | -4.823909 | MOAD | ic50=15.0uM | P02879 | Ricin | Nc1nc(=O)c2ncc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])nc2[nH]1 | 557.547 | -1.77 | 224.98 | 11 | 41 | 5 | 10 | 0.13943 |
4hv3 | 1.54 | 2,012 | 19L | A | 301 | ic50 | = | 115 | uM | -3.939302 | MOAD | ic50=115.0uM | P02879 | Ricin | Nc1nc(=O)c2ncc(C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])nc2[nH]1 | 479.433 | -2.6553 | 231.9 | 8 | 35 | 6 | 10 | 0.153471 |
4hv7 | 1.869 | 2,012 | 19J | X | 301 | ic50 | = | 300 | uM | -3.522879 | MOAD | ic50=300.0uM | P02879 | Ricin | Nc1nc(=O)c2ncc(C(=O)NCC(=O)NCC(=O)[O-])nc2[nH]1 | 320.245 | -4.1088 | 195.88 | 5 | 23 | 4 | 9 | 0.422661 |
4hvb | 2.35 | 2,013 | 19P | A | 1201 | ki | = | 0.111 | nM | -9.954677 | BindingDB | Ki=0.111000nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1 | 446.511 | 2.19792 | 106.14 | 3 | 33 | 1 | 8 | 0.517176 |
4hvd | 1.85 | 2,013 | 933 | A | 1202 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C | 286.379 | 2.9997 | 70.67 | 3 | 21 | 2 | 3 | 0.910834 |
4hvg | 2.75 | 2,013 | 19Q | A | 1201 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O | 288.351 | 1.7245 | 90.9 | 4 | 21 | 3 | 4 | 0.798677 |
4hvh | 2.3 | 2,013 | 19R | A | 1201 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O | 288.351 | 1.7245 | 90.9 | 4 | 21 | 3 | 4 | 0.798677 |
4hvi | 2.4 | 2,013 | 19S | A | 1201 | ic50 | = | 68.9 | nM | -7.161781 | MOAD | ic50=68.9nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCCC1 | 341.415 | 1.9661 | 90.98 | 4 | 25 | 2 | 4 | 0.8893 |
4hvp | 2.3 | 1,990 | 2NC | B | 0 | ki | = | 0.78 | uM | -6.107905 | MOAD | Ki=0.78uM | P03369,P03369 | HIV-1 PROTEASE,HIV-1 PROTEASE | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
4hvs | 1.9 | 2,013 | 647 | A | 1001 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | P10721 | Mast/stem cell growth factor receptor Kit | FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 | 382.389 | 5.1796 | 53.6 | 5 | 28 | 2 | 3 | 0.500085 |
4hw2 | 2.8 | 2,013 | 19H | A | 401 | ki | = | 55 | nM | -7.259637 | BindingDB | Ki=55nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl | 391.274 | 4.46664 | 65.15 | 6 | 26 | 1 | 3 | 0.631036 |
4hw2 | 2.8 | 2,013 | 19H | B | 401 | ki | = | 55 | nM | -7.259637 | BindingDB | Ki=55nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl | 391.274 | 4.46664 | 65.15 | 6 | 26 | 1 | 3 | 0.631036 |
4hw2 | 2.8 | 2,013 | 19H | C | 400 | ki | = | 55 | nM | -7.259637 | BindingDB | Ki=55nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl | 391.274 | 4.46664 | 65.15 | 6 | 26 | 1 | 3 | 0.631036 |
4hw2 | 2.8 | 2,013 | 19H | D | 400 | ki | = | 55 | nM | -7.259637 | BindingDB | Ki=55nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl | 391.274 | 4.46664 | 65.15 | 6 | 26 | 1 | 3 | 0.631036 |
4hw2 | 2.8 | 2,013 | 19H | E | 400 | ki | = | 55 | nM | -7.259637 | BindingDB | Ki=55nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl | 391.274 | 4.46664 | 65.15 | 6 | 26 | 1 | 3 | 0.631036 |
4hw2 | 2.8 | 2,013 | 19H | F | 400 | ki | = | 55 | nM | -7.259637 | BindingDB | Ki=55nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl | 391.274 | 4.46664 | 65.15 | 6 | 26 | 1 | 3 | 0.631036 |
4hw3 | 2.4 | 2,013 | 19G | A | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | B | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | C | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | D | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | E | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | F | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | G | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | H | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | I | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | J | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | K | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw3 | 2.4 | 2,013 | 19G | L | 400 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl | 373.881 | 4.54664 | 49.36 | 6 | 25 | 0 | 4 | 0.595526 |
4hw7 | 2.9001 | 2,013 | 64M | A | 1001 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P07333 | Macrophage colony-stimulating factor 1 receptor | COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1 | 412.415 | 5.1882 | 62.83 | 6 | 30 | 2 | 4 | 0.457652 |
4hwk | 2.4 | 2,013 | SFY | A | 807 | ic50 | = | 82 | nM | -7.086186 | MOAD | ic50=82.0nM | P35270 | Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 249.295 | 1.4646 | 85.08 | 3 | 17 | 2 | 4 | 0.806426 |
4hwk | 2.4 | 2,013 | SFY | B | 806 | ic50 | = | 82 | nM | -7.086186 | MOAD | ic50=82.0nM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 249.295 | 1.4646 | 85.08 | 3 | 17 | 2 | 4 | 0.806426 |
4hwk | 2.4 | 2,013 | SFY | C | 804 | ic50 | = | 82 | nM | -7.086186 | MOAD | ic50=82.0nM | P35270 | Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 249.295 | 1.4646 | 85.08 | 3 | 17 | 2 | 4 | 0.806426 |
4hwk | 2.4 | 2,013 | SFY | D | 803 | ic50 | = | 82 | nM | -7.086186 | MOAD | ic50=82.0nM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 249.295 | 1.4646 | 85.08 | 3 | 17 | 2 | 4 | 0.806426 |
4hwo | 1.907 | 2,013 | 409 | A | 702 | ki | = | 2.9 | nM | -8.537602 | MOAD | Ki=2.9nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1 | 402.456 | -0.3248 | 162.91 | 5 | 28 | 4 | 7 | 0.453987 |
4hwo | 1.907 | 2,013 | 409 | B | 702 | ki | = | 2.9 | nM | -8.537602 | MOAD | Ki=2.9nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1 | 402.456 | -0.3248 | 162.91 | 5 | 28 | 4 | 7 | 0.453987 |
4hwp | 1.807 | 2,013 | X16 | A | 702 | ki | = | 17.2 | nM | -7.764472 | MOAD | Ki=17.2nM | P0A8M3 | Threonine--tRNA ligase | Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)c3)cc2n1 | 416.483 | -0.01638 | 162.91 | 5 | 29 | 4 | 7 | 0.454037 |
4hwp | 1.807 | 2,013 | X16 | B | 702 | ki | = | 17.2 | nM | -7.764472 | MOAD | Ki=17.2nM | P0A8M3 | Threonine--tRNA ligase | Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)c3)cc2n1 | 416.483 | -0.01638 | 162.91 | 5 | 29 | 4 | 7 | 0.454037 |
4hwr | 1.9 | 2,013 | 1B2 | A | 702 | ki | = | 182 | nM | -6.739929 | MOAD | Ki=182.0nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3n[nH]cc3c2)c1 | 375.43 | 0.0261 | 139.79 | 5 | 26 | 4 | 5 | 0.497879 |
4hwr | 1.9 | 2,013 | 1B2 | B | 702 | ki | = | 182 | nM | -6.739929 | MOAD | Ki=182.0nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3n[nH]cc3c2)c1 | 375.43 | 0.0261 | 139.79 | 5 | 26 | 4 | 5 | 0.497879 |
4hws | 1.7 | 2,013 | 1B3 | A | 702 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1 | 436.901 | 0.3286 | 162.91 | 5 | 29 | 4 | 7 | 0.418339 |
4hws | 1.7 | 2,013 | 1B3 | B | 702 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P0A8M3 | Threonine--tRNA ligase | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1 | 436.901 | 0.3286 | 162.91 | 5 | 29 | 4 | 7 | 0.418339 |
4hwt | 2.3 | 2,013 | 1B2 | A | 802 | ki | > | 50,000 | nM | -4.30103 | MOAD | Ki>50000.0nM | P26639 | Threonine--tRNA ligase, cytoplasmic | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3n[nH]cc3c2)c1 | 375.43 | 0.0261 | 139.79 | 5 | 26 | 4 | 5 | 0.497879 |
4hwt | 2.3 | 2,013 | 1B2 | B | 802 | ki | > | 50,000 | nM | -4.30103 | MOAD | Ki>50000.0nM | P26639 | Threonine--tRNA ligase, cytoplasmic | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3n[nH]cc3c2)c1 | 375.43 | 0.0261 | 139.79 | 5 | 26 | 4 | 5 | 0.497879 |
4hx5 | 2.19 | 2,013 | 19V | A | 301 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P28845,P28845,P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(C)[NH+]1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@@H]5C[C@@H]6C[C@H]4C[C@@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1 | 572.778 | 2.9329 | 99.24 | 4 | 42 | 3 | 5 | 0.523502 |
4hx5 | 2.19 | 2,013 | 19V | B | 301 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P28845,P28845,P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(C)[NH+]1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@@H]5C[C@@H]6C[C@H]4C[C@@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1 | 572.778 | 2.9329 | 99.24 | 4 | 42 | 3 | 5 | 0.523502 |
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