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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3g58 | 2.05 | 2,010 | 988 | D | 904 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 | 341.37 | 4.7958 | 68.92 | 4 | 26 | 0 | 4 | 0.394961 |
3g58 | 2.05 | 2,010 | 988 | A | 901 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 | 341.37 | 4.7958 | 68.92 | 4 | 26 | 0 | 4 | 0.394961 |
3g58 | 2.05 | 2,010 | 988 | B | 902 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 | 341.37 | 4.7958 | 68.92 | 4 | 26 | 0 | 4 | 0.394961 |
3g5d | 2.2 | 2,009 | 1N1 | A | 1 | kd | = | 11 | nM | -7.958607 | MOAD | Kd=11.0nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
3g5d | 2.2 | 2,009 | 1N1 | B | 1 | kd | = | 11 | nM | -7.958607 | MOAD | Kd=11.0nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
3g5e | 1.8 | 2,009 | Q74 | A | 320 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P15121 | Aldose reductase | O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccnc21 | 376.339 | 2.404 | 70.84 | 4 | 26 | 0 | 6 | 0.513055 |
3g5h | 1.4 | 2,009 | YTT | A | 397 | kd | = | 30,000 | nM | -4.522879 | BindingDB | Kd=30000nM | P9WPP7 | Cytochrome P450 121 | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 326.352 | 0.8662 | 98.66 | 4 | 24 | 4 | 4 | 0.669781 |
3g5k | 1.7 | 2,009 | BB2 | A | 1001 | ki | = | 0.3 | nM | -9.522879 | BindingDB | IC50=1.5nM,Ki=0.300000nM | Q9HBH1 | Peptide deformylase, mitochondrial | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3g5k | 1.7 | 2,009 | BB2 | B | 1002 | ki | = | 0.3 | nM | -9.522879 | BindingDB | IC50=1.5nM,Ki=0.300000nM | Q9HBH1 | Peptide deformylase, mitochondrial | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3g5k | 1.7 | 2,009 | BB2 | C | 1003 | ki | = | 0.3 | nM | -9.522879 | BindingDB | IC50=1.5nM,Ki=0.300000nM | Q9HBH1 | Peptide deformylase, mitochondrial | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3g5k | 1.7 | 2,009 | BB2 | D | 1004 | ki | = | 0.3 | nM | -9.522879 | BindingDB | IC50=1.5nM,Ki=0.300000nM | Q9HBH1 | Peptide deformylase, mitochondrial | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3g5m | 1.84 | 2,009 | XM5 | A | 234 | ic50 | = | 54.1 | uM | -4.266803 | MOAD | ic50=54.1uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1cc(=O)n(C)c2c3c(ccc12)OCO3 | 233.223 | 1.2758 | 49.69 | 1 | 17 | 0 | 5 | 0.744014 |
3g5m | 1.84 | 2,009 | XM5 | A | 232 | ic50 | = | 54.1 | uM | -4.266803 | MOAD | ic50=54.1uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1cc(=O)n(C)c2c3c(ccc12)OCO3 | 233.223 | 1.2758 | 49.69 | 1 | 17 | 0 | 5 | 0.744014 |
3g5m | 1.84 | 2,009 | XM5 | A | 233 | ic50 | = | 54.1 | uM | -4.266803 | MOAD | ic50=54.1uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1cc(=O)n(C)c2c3c(ccc12)OCO3 | 233.223 | 1.2758 | 49.69 | 1 | 17 | 0 | 5 | 0.744014 |
3g5m | 1.84 | 2,009 | XM5 | B | 232 | ic50 | = | 54.1 | uM | -4.266803 | MOAD | ic50=54.1uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1cc(=O)n(C)c2c3c(ccc12)OCO3 | 233.223 | 1.2758 | 49.69 | 1 | 17 | 0 | 5 | 0.744014 |
3g6g | 2.31 | 2,009 | G6G | B | 2 | ic50 | = | 2.8 | nM | -8.552842 | MOAD | ic50=2.8nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)ccc3C)n2)cc1 | 616.75 | 4.32042 | 121.63 | 10 | 46 | 4 | 9 | 0.181816 |
3g6g | 2.31 | 2,009 | G6G | A | 1 | ic50 | = | 2.8 | nM | -8.552842 | MOAD | ic50=2.8nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)ccc3C)n2)cc1 | 616.75 | 4.32042 | 121.63 | 10 | 46 | 4 | 9 | 0.181816 |
3g6h | 2.35 | 2,009 | G6H | B | 1 | ic50 | = | 4.6 | nM | -8.337242 | MOAD | ic50=4.6nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | COc1cc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)n2)cc(OC)c1OC | 631.615 | 7.02612 | 132.41 | 10 | 46 | 3 | 10 | 0.147637 |
3g6m | 1.65 | 2,010 | CFF | A | 427 | ki | = | 19.7 | mM | -1.705534 | MOAD | Ki=19.7mM | A9LI60 | Chitinase | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
3g6m | 1.65 | 2,010 | CFF | A | 1 | ki | = | 19.7 | mM | -1.705534 | MOAD | Ki=19.7mM | A9LI60 | Chitinase | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
3g6z | 2.0 | 2,009 | A7T | A | 342 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P00797,P00797 | Renin,Renin | Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4C[NH2+]C[C@@H](C3)N4)cc2)c(Cl)c1 | 621.629 | 5.62876 | 67.41 | 10 | 43 | 2 | 4 | 0.288397 |
3g6z | 2.0 | 2,009 | A7T | B | 342 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P00797,P00797 | Renin,Renin | Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4C[NH2+]C[C@@H](C3)N4)cc2)c(Cl)c1 | 621.629 | 5.62876 | 67.41 | 10 | 43 | 2 | 4 | 0.288397 |
3g70 | 2.0 | 2,009 | A5T | A | 342 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P00797 | Renin | O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2C[NH2+]C[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1 | 648.001 | 6.1889 | 58.18 | 10 | 43 | 2 | 3 | 0.203989 |
3g70 | 2.0 | 2,009 | A5T | B | 342 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P00797 | Renin | O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2C[NH2+]C[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1 | 648.001 | 6.1889 | 58.18 | 10 | 43 | 2 | 3 | 0.203989 |
3g72 | 1.9 | 2,009 | A6T | A | 343 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | P00797,P00797 | Renin,Renin | O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2C[NH2+]C[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1 | 648.001 | 6.1889 | 58.18 | 10 | 43 | 2 | 3 | 0.203989 |
3g72 | 1.9 | 2,009 | A6T | B | 343 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | P00797,P00797 | Renin,Renin | O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2C[NH2+]C[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1 | 648.001 | 6.1889 | 58.18 | 10 | 43 | 2 | 3 | 0.203989 |
3g86 | 2.2 | 2,009 | T18 | A | 571 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P26663 | RNA-directed RNA polymerase | CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2 | 559.572 | 3.6029 | 134.57 | 5 | 38 | 3 | 8 | 0.340146 |
3g86 | 2.2 | 2,009 | T18 | B | 571 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P26663 | RNA-directed RNA polymerase | CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2 | 559.572 | 3.6029 | 134.57 | 5 | 38 | 3 | 8 | 0.340146 |
3g8i | 2.2 | 2,009 | RO7 | A | 1 | ic50 | = | 0.038 | uM | -7.420216 | MOAD | ic50=0.038uM | Q07869 | Peroxisome proliferator-activated receptor alpha | CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-] | 436.509 | 3.79362 | 84.62 | 9 | 31 | 0 | 7 | 0.396866 |
3g8o | 1.9 | 2,010 | 30X | B | 2 | ic50 | = | 125 | nM | -6.90309 | MOAD | ic50=125.0nM | P06401 | Progesterone receptor | C[C@@H](C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1 | 367.293 | 3.42248 | 47.34 | 4 | 25 | 0 | 3 | 0.766498 |
3g8o | 1.9 | 2,010 | 30X | A | 1 | ic50 | = | 125 | nM | -6.90309 | MOAD | ic50=125.0nM | P06401 | Progesterone receptor | C[C@@H](C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1 | 367.293 | 3.42248 | 47.34 | 4 | 25 | 0 | 3 | 0.766498 |
3g90 | 2.4 | 2,009 | J72 | X | 1 | ki | = | 0.44 | uM | -6.356547 | MOAD | Ki=0.44uM | P53779 | Mitogen-activated protein kinase 10 | O=C1/C(=N/O)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2 | 346.289 | 2.5564 | 71.36 | 2 | 25 | 1 | 5 | 0.670114 |
3g9e | 2.3 | 2,009 | RO7 | A | 1 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P37231 | Peroxisome proliferator-activated receptor gamma | CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-] | 436.509 | 3.79362 | 84.62 | 9 | 31 | 0 | 7 | 0.396866 |
3g9l | 2.2 | 2,009 | J67 | X | 1 | ki | = | 0.74 | uM | -6.130768 | MOAD | Ki=0.74uM | P53779 | Mitogen-activated protein kinase 10 | O=C1/C(=N\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2 | 430.435 | 4.5877 | 71.36 | 4 | 32 | 1 | 5 | 0.373479 |
3g9n | 2.8 | 2,009 | J88 | A | 359 | ki | = | 1,800 | nM | -5.744727 | BindingDB | Ki=1800nM | P53779 | Mitogen-activated protein kinase 10 | O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2 | 404.397 | 4.0843 | 71.36 | 3 | 30 | 1 | 5 | 0.527428 |
3ga5 | 1.87 | 2,009 | RGG | A | 400 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | P23905 | D-galactose-binding periplasmic protein | OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 254.235 | -3.8439 | 139.84 | 5 | 17 | 6 | 8 | 0.292951 |
3ga5 | 1.87 | 2,009 | RGG | B | 401 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | P23905 | D-galactose-binding periplasmic protein | OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 254.235 | -3.8439 | 139.84 | 5 | 17 | 6 | 8 | 0.292951 |
3gam | 1.98 | 2,009 | MXX | A | 231 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc(OC)c2c1c(C)cc(=O)n2C | 233.267 | 1.86412 | 40.46 | 2 | 17 | 0 | 4 | 0.794595 |
3gam | 1.98 | 2,009 | MXX | B | 231 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc(OC)c2c1c(C)cc(=O)n2C | 233.267 | 1.86412 | 40.46 | 2 | 17 | 0 | 4 | 0.794595 |
3gay | 1.8 | 2,009 | P6T | A | 327 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | A8B2U2,A8B2U2 | Fructose-bisphosphate aldolase,Fructose-bisphosphate aldolase | O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] | 336.082 | -5.6712 | 222.6 | 9 | 20 | 3 | 12 | 0.33489 |
3gay | 1.8 | 2,009 | P6T | B | 329 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | A8B2U2,A8B2U2 | Fructose-bisphosphate aldolase,Fructose-bisphosphate aldolase | O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] | 336.082 | -5.6712 | 222.6 | 9 | 20 | 3 | 12 | 0.33489 |
3gb2 | 2.4 | 2,010 | G3B | A | 999 | ic50 | = | 34 | nM | -7.468521 | MOAD | ic50=34.0nM | P49841 | Glycogen synthase kinase-3 beta | Cc1nnc(-c2ccc3occ(-c4ccc([S@](C)=O)cc4)c3c2)o1 | 338.388 | 4.19562 | 69.13 | 3 | 24 | 0 | 5 | 0.559908 |
3gba | 1.35 | 2,009 | DYH | D | 258 | ki | = | 0.848 | nM | -9.071604 | MOAD | Ki=0.848nM | P22756 | Glutamate receptor, ionotropic kainate 1 | C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O | 304.299 | -6.664 | 163.2 | 5 | 21 | 3 | 7 | 0.454098 |
3gba | 1.35 | 2,009 | DYH | C | 258 | ki | = | 0.848 | nM | -9.071604 | MOAD | Ki=0.848nM | P22756 | Glutamate receptor, ionotropic kainate 1 | C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O | 304.299 | -6.664 | 163.2 | 5 | 21 | 3 | 7 | 0.454098 |
3gba | 1.35 | 2,009 | DYH | A | 258 | ki | = | 0.848 | nM | -9.071604 | MOAD | Ki=0.848nM | P22756 | Glutamate receptor, ionotropic kainate 1 | C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O | 304.299 | -6.664 | 163.2 | 5 | 21 | 3 | 7 | 0.454098 |
3gba | 1.35 | 2,009 | DYH | B | 258 | ki | = | 0.848 | nM | -9.071604 | MOAD | Ki=0.848nM | P22756 | Glutamate receptor, ionotropic kainate 1 | C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O | 304.299 | -6.664 | 163.2 | 5 | 21 | 3 | 7 | 0.454098 |
3gbb | 2.1 | 2,009 | MS8 | A | 258 | ki | = | 126 | nM | -6.899629 | MOAD | Ki=126.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OCCC[C@H]2O1)C(=O)[O-] | 258.25 | -3.8065 | 126.36 | 4 | 18 | 1 | 6 | 0.550563 |
3gbb | 2.1 | 2,009 | MS8 | B | 258 | ki | = | 126 | nM | -6.899629 | MOAD | Ki=126.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](C[C@]1(C(=O)[O-])C[C@H]2OCCC[C@H]2O1)C(=O)[O-] | 258.25 | -3.8065 | 126.36 | 4 | 18 | 1 | 6 | 0.550563 |
3gbe | 1.7 | 2,009 | NOJ | A | 8000 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | D0VX20 | Sucrose isomerase SmuA from Protaminobacter rubrum | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
3gbk | 2.3 | 2,009 | 2PQ | A | 1385 | ec50 | = | 50 | nM | -7.30103 | BindingDB | EC50=50nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCN1CCCc2c(OC(C)(C)C(=O)[O-])cccc21 | 590.74 | 6.6661 | 78.9 | 13 | 44 | 0 | 6 | 0.127926 |
3gc4 | 1.8 | 2,009 | AAQ | A | 395 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2c(CC[NH2+]Cc3ccccc3)c3nc(N)[nH]c(=O)c3cc2[nH]1 | 364.433 | 0.7294 | 129.09 | 6 | 27 | 5 | 5 | 0.322159 |
3gc5 | 1.4 | 2,009 | 2MQ | A | 400 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2cc3c(=O)[nH]c(N)nc3c(CC[NH3+])c2[nH]1 | 274.308 | -0.7923 | 140.12 | 3 | 20 | 5 | 5 | 0.425401 |
3gc7 | 1.8 | 2,009 | B45 | A | 361 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | Q16539 | Mitogen-activated protein kinase 14 | CC(C)[N@H+]1CC[C@H](c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1 | 547.909 | 6.9849 | 36.78 | 4 | 36 | 2 | 1 | 0.363046 |
3gcj | 2.34 | 2,009 | SHA | A | 617 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=4.0e+2nM | P80025 | Lactoperoxidase | O=C(NO)c1ccccc1O | 153.137 | 0.5112 | 69.56 | 1 | 11 | 3 | 3 | 0.406404 |
3gcp | 2.25 | 2,009 | SB2 | A | 361 | kd | = | 15 | nM | -7.823909 | MOAD | Kd=15.0nM | Q16539 | Mitogen-activated protein kinase 14 | C[S@](=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | 377.444 | 4.6822 | 58.64 | 4 | 27 | 1 | 3 | 0.561614 |
3gcq | 2.0 | 2,009 | 1BU | A | 401 | kd | = | 342 | nM | -6.465974 | MOAD | Kd=342.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3gcs | 2.1 | 2,009 | BAX | A | 401 | kd | = | 56 | nM | -7.251812 | MOAD | Kd=56.0nM | Q16539 | Mitogen-activated protein kinase 14 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 464.831 | 5.5497 | 92.35 | 5 | 32 | 3 | 4 | 0.46134 |
3gcu | 2.1 | 2,009 | R48 | A | 401 | ic50 | = | 370 | nM | -6.431798 | BindingDB | IC50=370nM | Q16539,Q16539 | Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3gcu | 2.1 | 2,009 | R48 | B | 401 | ic50 | = | 370 | nM | -6.431798 | BindingDB | IC50=370nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3gcv | 2.3 | 2,009 | SS6 | A | 361 | kd | = | 74 | nM | -7.130768 | MOAD | Kd=74.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3gdl | 1.65 | 2,009 | UP6 | A | 301 | ki | = | 64 | nM | -7.19382 | BindingDB | Ki=64nM | P03962,P03962 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3gdl | 1.65 | 2,009 | UP6 | B | 301 | ki | = | 64 | nM | -7.19382 | BindingDB | Ki=64nM | P03962,P03962 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3gdt | 1.6 | 2,009 | UP6 | A | 301 | ki | = | 64 | nM | -7.19382 | BindingDB | Ki=64nM | P03962,P03962 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3gdt | 1.6 | 2,009 | UP6 | B | 301 | ki | = | 64 | nM | -7.19382 | BindingDB | Ki=64nM | P03962 | Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3gdt | 1.6 | 2,009 | UP6 | C | 301 | ki | = | 64 | nM | -7.19382 | BindingDB | Ki=64nM | P03962 | Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3gdt | 1.6 | 2,009 | UP6 | D | 301 | ki | = | 64 | nM | -7.19382 | BindingDB | Ki=64nM | P03962,P03962 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3ge7 | 1.5 | 2,009 | AFQ | A | 390 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2c(CC[NH2+]CC3CCCC3)c3nc(N)[nH]c(=O)c3cc2[nH]1 | 356.454 | 0.7194 | 129.09 | 6 | 26 | 5 | 5 | 0.415658 |
3gen | 1.6 | 2,010 | B43 | A | 1 | ic50 | = | 310 | nM | -6.508638 | BindingDB | IC50=310nM | Q06187 | Tyrosine-protein kinase BTK | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 | 370.456 | 5.5879 | 65.96 | 4 | 28 | 1 | 5 | 0.508549 |
3gey | 2.2 | 2,009 | P34 | A | 701 | ic50 | = | 8,913 | nM | -5.049976 | BindingDB | IC50=8913nM | Q460N3 | Poly [ADP-ribose] polymerase 15 | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
3gey | 2.2 | 2,009 | P34 | B | 701 | ic50 | = | 8,913 | nM | -5.049976 | BindingDB | IC50=8913nM | Q460N3 | Poly [ADP-ribose] polymerase 15 | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
3gf2 | 1.8 | 2,009 | SAL | A | 147 | kd | = | 20 | mM | -1.69897 | MOAD | Kd=20.0mM | Q96ZY1 | 146aa long hypothetical transcriptional regulator | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
3gf4 | 2.45 | 2,009 | UPG | A | 392 | kd | = | 750 | uM | -3.124939 | MOAD | Kd=750.0uM | Q48485 | UDP-galactopyranose mutase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 564.286 | -6.0577 | 302.65 | 9 | 36 | 7 | 18 | 0.137237 |
3gfe | 2.1 | 2,009 | P37 | A | 361 | ic50 | = | 3.2 | nM | -8.49485 | MOAD | ic50=3.2nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F | 449.461 | 3.94662 | 80.95 | 5 | 33 | 2 | 6 | 0.483632 |
3gfw | 2.74 | 2,009 | S22 | A | 1 | ic50 | = | 367 | nM | -6.435334 | BindingDB | IC50=367nM | P33981 | Dual specificity protein kinase TTK | COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1 | 535.67 | 5.2019 | 119.58 | 8 | 38 | 4 | 8 | 0.243024 |
3ggu | 1.8 | 2,009 | 017 | B | 201 | ki | = | 170 | pM | -9.769551 | MOAD | Ki=170.0pM | P03367,P03367 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
3ghc | 1.3 | 2,009 | GHC | A | 187 | ic50 | = | 19 | nM | -7.721246 | BindingDB | IC50=19nM | P00374 | Dihydrofolate reductase | CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 474.52 | -0.3412 | 181.13 | 9 | 32 | 3 | 10 | 0.373481 |
3ghr | 1.0 | 2,009 | LDT | A | 320 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
3ghs | 1.0 | 2,009 | LDT | A | 320 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
3ght | 1.1 | 2,009 | LDT | A | 320 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
3ghu | 1.2 | 2,009 | LDT | A | 320 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
3ghv | 1.3 | 2,009 | GHC | A | 187 | ic50 | = | 19 | nM | -7.721246 | BindingDB | IC50=19nM | P00374 | Dihydrofolate reductase | CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 474.52 | -0.3412 | 181.13 | 9 | 32 | 3 | 10 | 0.373481 |
3ghw | 1.24 | 2,009 | GHW | A | 187 | kd | = | 0.02 | uM | -7.69897 | MOAD | Kd=0.02uM | P00374 | Dihydrofolate reductase | Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 460.493 | -0.59518 | 181.13 | 8 | 31 | 3 | 10 | 0.395359 |
3gi2 | 1.53 | 2,009 | GHW | A | 187 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P00374 | Dihydrofolate reductase | Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 460.493 | -0.59518 | 181.13 | 8 | 31 | 3 | 10 | 0.395359 |
3gi3 | 2.4 | 2,009 | B10 | A | 391 | kd | < | 1.8 | nM | -8.744727 | MOAD | Kd<1.8nM | Q16539 | Mitogen-activated protein kinase 14 | COc1c(NC(=O)Nc2ccc(-c3ccc(C[NH+]4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O | 618.78 | 4.6385 | 123.09 | 8 | 44 | 4 | 6 | 0.228334 |
3gi4 | 1.85 | 2,010 | K60 | A | 200 | ki | = | 0.016 | nM | -10.79588 | MOAD | Ki=0.016nM | P03369,P03369 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2 | 677.698 | 4.1946 | 134.71 | 12 | 47 | 2 | 8 | 0.29164 |
3gi5 | 1.8 | 2,010 | K62 | A | 200 | ki | = | 0.006 | nM | -11.221849 | MOAD | Ki=0.006nM | P03369,P03369 | Protease,Protease | CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1 | 651.738 | 3.3784 | 151.78 | 13 | 46 | 2 | 9 | 0.265161 |
3gi6 | 1.84 | 2,010 | D78 | A | 200 | ki | = | 0.006 | nM | -11.221849 | MOAD | Ki=0.006nM | P03369,P03369 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(F)(F)F)c3)C(=O)O2)cc1 | 663.715 | 4.4745 | 125.48 | 13 | 46 | 2 | 7 | 0.276529 |
3gjw | 2.3 | 2,010 | GJW | A | 351 | ki | = | 0.005 | uM | -8.30103 | MOAD | Ki=0.005uM | P09874 | Poly [ADP-ribose] polymerase 1 | O=c1[nH]c2cc(C[NH+]3CCCC3)ccc2n2cccc12 | 268.34 | 0.9595 | 41.71 | 2 | 20 | 2 | 2 | 0.714005 |
3gk1 | 2.1 | 2,009 | 32A | A | 94 | kd | = | 80 | uM | -4.09691 | MOAD | Kd=80.0uM | P02638 | Protein S100-B | CCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1 | 279.365 | 1.56 | 66.3 | 3 | 19 | 3 | 3 | 0.339036 |
3gk2 | 1.984 | 2,009 | 27A | A | 94 | kd | = | 2 | mM | -2.69897 | MOAD | Kd=2.0mM | P02638 | Protein S100-B | C[NH+]1CCN(c2ccccc2/C=N\NC(N)=S)CC1 | 278.405 | -0.8116 | 58.09 | 3 | 19 | 3 | 3 | 0.384433 |
3gk4 | 1.9 | 2,009 | 53A | X | 94 | kd | = | 120 | uM | -3.920819 | MOAD | Kd=120.0uM | P02638 | Protein S100-B | CCOC(=O)C1=C2N=C(S[C@H](C(C)=O)C(=O)OCC)c3ccccc3N2NN1 | 404.448 | 1.2621 | 109.33 | 6 | 28 | 2 | 10 | 0.534819 |
3gkz | 1.9 | 2,009 | B40 | A | 500 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | null | null | C[NH2+][C@@H](C)Cc1ccccc1 | 150.245 | 0.8108 | 16.61 | 3 | 11 | 1 | 0 | 0.65644 |
3gm0 | 2.4 | 2,009 | B41 | A | 600 | kd | = | 17 | nM | -7.769551 | MOAD | Kd=17.0nM | null | null | C[NH2+][C@@H](C)Cc1ccc2c(c1)OCO2 | 194.254 | 0.5395 | 35.07 | 3 | 14 | 1 | 2 | 0.761869 |
3gn0 | 1.7 | 2,010 | DMO | A | 551 | ki | = | 3.9 | mM | -2.408935 | MOAD | Ki=3.9mM | P05089,P05089 | Arginase-1,Arginase-1 | [NH3+]CCC[C@]([NH3+])(C(=O)[O-])C(F)F | 183.178 | -2.9958 | 95.41 | 5 | 12 | 2 | 2 | 0.474945 |
3gn0 | 1.7 | 2,010 | DMO | B | 552 | ki | = | 3.9 | mM | -2.408935 | MOAD | Ki=3.9mM | P05089 | Arginase-1 | [NH3+]CCC[C@]([NH3+])(C(=O)[O-])C(F)F | 183.178 | -2.9958 | 95.41 | 5 | 12 | 2 | 2 | 0.474945 |
3gn1 | 2.0 | 2,009 | AX7 | C | 271 | ki | = | 288 | uM | -3.540608 | MOAD | Ki=288.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
3gn1 | 2.0 | 2,009 | AX7 | D | 270 | ki | = | 288 | uM | -3.540608 | MOAD | Ki=288.0uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | Nc1nc2ccccc2[nH]1 | 133.154 | 1.1451 | 54.7 | 0 | 10 | 2 | 2 | 0.5659 |
3gn2 | 1.6 | 2,009 | AX8 | D | 270 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | O76290,O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 | 292.169 | 3.9736 | 43.84 | 2 | 19 | 1 | 3 | 0.77622 |
3gn2 | 1.6 | 2,009 | AX8 | C | 270 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | O76290,O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 | 292.169 | 3.9736 | 43.84 | 2 | 19 | 1 | 3 | 0.77622 |
3gn2 | 1.6 | 2,009 | AX8 | D | 271 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 | 292.169 | 3.9736 | 43.84 | 2 | 19 | 1 | 3 | 0.77622 |
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