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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4l4m | 2.445 | 2,014 | 1XD | B | 601 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2ccnc2c1 | 427.432 | 3.3753 | 80.54 | 5 | 30 | 1 | 5 | 0.529623 |
4l4v | 1.9 | 2,013 | 1VY | A | 301 | kd | = | 1.65 | uM | -5.782516 | MOAD | Kd=1.65uM | Q95460,P01850,Q6P4G7 | Major histocompatibility complex class I-related gene protein,MAIT T-cell receptor beta chain,MAIT T-cell receptor alpha chain | Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O | 328.281 | -3.47958 | 181.79 | 5 | 23 | 6 | 10 | 0.324427 |
4l4v | 1.9 | 2,013 | 1VY | C | 301 | kd | = | 1.65 | uM | -5.782516 | MOAD | Kd=1.65uM | Q95460,P01850,Q6P4G7 | Major histocompatibility complex class I-related gene protein,MAIT T-cell receptor beta chain,MAIT T-cell receptor alpha chain | Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O | 328.281 | -3.47958 | 181.79 | 5 | 23 | 6 | 10 | 0.324427 |
4l4z | 2.3 | 2,013 | D5X | A | 501 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P76141 | Transcriptional regulator LsrR | CC(=O)C(O)(O)[C@@H](O)COP(=O)([O-])[O-] | 228.093 | -3.5375 | 150.18 | 5 | 14 | 3 | 8 | 0.323069 |
4l4z | 2.3 | 2,013 | D5X | B | 401 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P76141 | Transcriptional regulator LsrR | CC(=O)C(O)(O)[C@@H](O)COP(=O)([O-])[O-] | 228.093 | -3.5375 | 150.18 | 5 | 14 | 3 | 8 | 0.323069 |
4l50 | 2.1 | 2,013 | D8X | A | 501 | kd | = | 0.88 | uM | -6.055517 | MOAD | Kd=0.88uM | P76141 | Transcriptional regulator LsrR | CC(C)CC(=O)C(O)(O)[C@@H](O)COP(=O)([O-])[O-] | 270.174 | -2.5113 | 150.18 | 7 | 17 | 3 | 8 | 0.338726 |
4l50 | 2.1 | 2,013 | D8X | B | 401 | kd | = | 0.88 | uM | -6.055517 | MOAD | Kd=0.88uM | P76141 | Transcriptional regulator LsrR | CC(C)CC(=O)C(O)(O)[C@@H](O)COP(=O)([O-])[O-] | 270.174 | -2.5113 | 150.18 | 7 | 17 | 3 | 8 | 0.338726 |
4l51 | 1.9 | 2,013 | HSX | A | 501 | kd | = | 995 | uM | -3.002177 | MOAD | Kd=995.0uM | P76141 | Transcriptional regulator LsrR | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O | 228.093 | -3.7293 | 142.34 | 3 | 14 | 3 | 8 | 0.418145 |
4l51 | 1.9 | 2,013 | HSX | B | 401 | kd | = | 995 | uM | -3.002177 | MOAD | Kd=995.0uM | P76141 | Transcriptional regulator LsrR | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O | 228.093 | -3.7293 | 142.34 | 3 | 14 | 3 | 8 | 0.418145 |
4l59 | 2.29 | 2,013 | 1VZ | A | 601 | kd | = | 370 | nM | -6.431798 | BindingDB | IC50=62nM,Kd=370nM | Q96JM7 | Lethal(3)malignant brain tumor-like protein 3 | c1cc(N2CCC([NH+]3CCCC3)CC2)ccc1CC[NH+]1CCCC1 | 329.532 | 0.5553 | 12.12 | 5 | 24 | 2 | 1 | 0.80429 |
4l5b | 1.94 | 2,013 | 1UX | A | 301 | ki | = | 0.8 | nM | -9.09691 | BindingDB | IC50=1.4nM,Ki=0.800000nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nc(N)cc(N)n1 | 475.64 | 4.1676 | 129.4 | 10 | 32 | 3 | 10 | 0.292071 |
4l5b | 1.94 | 2,013 | 1UX | B | 301 | ki | = | 0.8 | nM | -9.09691 | BindingDB | IC50=1.4nM,Ki=0.800000nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nc(N)cc(N)n1 | 475.64 | 4.1676 | 129.4 | 10 | 32 | 3 | 10 | 0.292071 |
4l5m | 1.8 | 2,013 | HRC | A | 302 | kd | = | 500,000 | nM | -3.30103 | BindingDB | Kd=500000nM,Ki=3720000nM | Q99418 | Cytohesin-2 | Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1 | 277.345 | 2.80984 | 66.4 | 3 | 19 | 2 | 3 | 0.847743 |
4l6c | 1.8 | 2,014 | 0BT | A | 303 | ki | = | 2.71 | uM | -5.567031 | MOAD | Ki=2.71uM | Q9NPB1 | 5'(3')-deoxyribonucleotidase, mitochondrial | Cc1cn([C@H]2C[C@H]3O[C@](c4ccc(I)cc4)(P(=O)([O-])[O-])OC[C@H]3O2)c(=O)[nH]c1=O | 534.199 | -0.12328 | 145.74 | 3 | 29 | 1 | 9 | 0.423978 |
4l6g | 1.371 | 2,013 | CNL | A | 502 | kd | = | 161 | uM | -3.793174 | MOAD | Kd=161.0uM | Q8VQF6 | P450cin | CC1(C)O[C@]2(C)CC[C@H]1CC2 | 154.253 | 2.7441 | 9.23 | 0 | 11 | 0 | 1 | 0.521026 |
4l6g | 1.371 | 2,013 | CNL | B | 502 | kd | = | 161 | uM | -3.793174 | MOAD | Kd=161.0uM | Q8VQF6 | P450cin | CC1(C)O[C@]2(C)CC[C@H]1CC2 | 154.253 | 2.7441 | 9.23 | 0 | 11 | 0 | 1 | 0.521026 |
4l6h | 1.75 | 2,014 | MTX | A | 803 | ic50 | = | 4 | mM | -2.39794 | MOAD | ic50=4.0mM | P82610 | 5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
4l6s | 2.2 | 2,013 | 1WQ | A | 1100 | kd | = | 0.003 | uM | -8.522879 | MOAD | Kd=0.003uM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@@H]1Oc2ccc(C[N@@H+]3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O | 369.872 | 2.9316 | 42.77 | 3 | 26 | 2 | 2 | 0.873175 |
4l6s | 2.2 | 2,013 | 1WQ | B | 1100 | kd | = | 0.003 | uM | -8.522879 | MOAD | Kd=0.003uM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@@H]1Oc2ccc(C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O | 369.872 | 2.9316 | 42.77 | 3 | 26 | 2 | 2 | 0.873175 |
4l77 | 1.379 | 2,013 | CNL | A | 502 | kd | = | 12.6 | uM | -4.899629 | MOAD | Kd=12.6uM | Q8VQF6 | P450cin | CC1(C)O[C@]2(C)CC[C@H]1CC2 | 154.253 | 2.7441 | 9.23 | 0 | 11 | 0 | 1 | 0.521026 |
4l77 | 1.379 | 2,013 | CNL | B | 502 | kd | = | 12.6 | uM | -4.899629 | MOAD | Kd=12.6uM | Q8VQF6 | P450cin | CC1(C)O[C@]2(C)CC[C@H]1CC2 | 154.253 | 2.7441 | 9.23 | 0 | 11 | 0 | 1 | 0.521026 |
4l7b | 2.41 | 2,014 | 1VV | B | 701 | ic50 | = | 2.3 | uM | -5.638272 | MOAD | ic50=2.3uM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O | 445.495 | 1.9649 | 97.82 | 4 | 33 | 0 | 5 | 0.670468 |
4l7c | 2.4 | 2,014 | 1VW | A | 701 | ic50 | = | 7.4 | uM | -5.130768 | MOAD | ic50=7.4uM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nnn[nH]1 | 470.533 | 2.8957 | 112.15 | 4 | 35 | 1 | 6 | 0.587041 |
4l7c | 2.4 | 2,014 | 1VW | B | 701 | ic50 | = | 7.4 | uM | -5.130768 | MOAD | ic50=7.4uM | Q14145 | Kelch-like ECH-associated protein 1 | O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nnn[nH]1 | 470.533 | 2.8957 | 112.15 | 4 | 35 | 1 | 6 | 0.587041 |
4l7c | 2.4 | 2,014 | 1VW | C | 701 | ic50 | = | 7.4 | uM | -5.130768 | MOAD | ic50=7.4uM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nnn[nH]1 | 470.533 | 2.8957 | 112.15 | 4 | 35 | 1 | 6 | 0.587041 |
4l7d | 2.25 | 2,014 | 1VX | A | 701 | ic50 | = | 0.75 | uM | -6.124939 | MOAD | ic50=0.75uM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])[C@@H]2CN1Cc2ccccc2C1=O | 445.539 | 2.63312 | 80.75 | 4 | 33 | 0 | 4 | 0.724678 |
4l7d | 2.25 | 2,014 | 1VX | B | 701 | ic50 | = | 0.75 | uM | -6.124939 | MOAD | ic50=0.75uM | Q14145 | Kelch-like ECH-associated protein 1 | Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])[C@@H]2CN1Cc2ccccc2C1=O | 445.539 | 2.63312 | 80.75 | 4 | 33 | 0 | 4 | 0.724678 |
4l7d | 2.25 | 2,014 | 1VX | C | 701 | ic50 | = | 0.75 | uM | -6.124939 | MOAD | ic50=0.75uM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])[C@@H]2CN1Cc2ccccc2C1=O | 445.539 | 2.63312 | 80.75 | 4 | 33 | 0 | 4 | 0.724678 |
4l7f | 1.95 | 2,013 | 1V5 | A | 401 | ic50 | = | 160 | nM | -6.79588 | MOAD | ic50=160.0nM | P45983 | Mitogen-activated protein kinase 8 | O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 | 459.525 | 4.1561 | 91.55 | 5 | 34 | 3 | 6 | 0.416993 |
4l7s | 2.03 | 2,014 | G7K | A | 701 | ki | = | 15.8 | nM | -7.801343 | MOAD | Ki=15.8nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 | 516.549 | 5.2281 | 105.08 | 7 | 36 | 3 | 9 | 0.306853 |
4l7s | 2.03 | 2,014 | G7K | B | 701 | ki | = | 15.8 | nM | -7.801343 | MOAD | Ki=15.8nM | Q08881 | Tyrosine-protein kinase ITK/TSK | COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 | 516.549 | 5.2281 | 105.08 | 7 | 36 | 3 | 9 | 0.306853 |
4l87 | 2.897 | 2,013 | SSA | A | 501 | ic50 | = | 2,170 | nM | -5.66354 | BindingDB | IC50=2170nM | P49591 | Serine--tRNA ligase, cytoplasmic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O | 434.411 | -4.9919 | 239.65 | 7 | 29 | 6 | 13 | 0.23995 |
4l8a | 1.2 | 2,013 | COA | A | 204 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | Q9HV14 | Uncharacterized protein | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
4l8m | 2.1 | 2,013 | F46 | A | 403 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | Q16539 | Mitogen-activated protein kinase 14 | O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)cc2C3=O)ccc1F)c1ccccc1 | 568.625 | 4.2389 | 90.33 | 8 | 42 | 3 | 6 | 0.294808 |
4l8z | 1.703 | 2,014 | RL1 | A | 301 | ic50 | = | 18.7 | uM | -4.728158 | MOAD | ic50=18.7uM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1cc(-c2nnc3ccc(Br)cn23)c(O)cc1O)N1CCc2ccccc2C1 | 465.307 | 3.7685 | 90.96 | 2 | 30 | 2 | 6 | 0.470607 |
4l96 | 2.38 | 2,014 | LRG | A | 501 | ec50 | = | 550 | nM | -6.259637 | BindingDB | EC50=550nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1 | 317.364 | 3.0936 | 49.36 | 6 | 24 | 0 | 3 | 0.701768 |
4l98 | 2.28 | 2,014 | LRG | A | 501 | ec50 | = | 550 | nM | -6.259637 | BindingDB | EC50=550nM | P37231,P37231 | Peroxisome proliferator-activated receptor gamma,Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1 | 317.364 | 3.0936 | 49.36 | 6 | 24 | 0 | 3 | 0.701768 |
4l98 | 2.28 | 2,014 | LRG | B | 501 | ec50 | = | 550 | nM | -6.259637 | BindingDB | EC50=550nM | P37231,P37231 | Peroxisome proliferator-activated receptor gamma,Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1 | 317.364 | 3.0936 | 49.36 | 6 | 24 | 0 | 3 | 0.701768 |
4l9i | 2.32 | 2,014 | 8PR | A | 601 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | P28327 | Rhodopsin kinase | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | 330.379 | 2.3003 | 44.3 | 4 | 24 | 1 | 3 | 0.935494 |
4l9i | 2.32 | 2,014 | 8PR | B | 601 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | P28327 | Rhodopsin kinase | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | 330.379 | 2.3003 | 44.3 | 4 | 24 | 1 | 3 | 0.935494 |
4la7 | 1.98 | 2,013 | A1O | A | 201 | ic50 | = | 267 | nM | -6.573489 | MOAD | ic50=267.0nM | O80992,Q9CAJ0 | Abscisic acid receptor PYL2,Protein phosphatase 2C 16 | CCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21 | 372.49 | 3.62612 | 66.48 | 6 | 26 | 1 | 3 | 0.841996 |
4lae | 1.69 | 2,014 | 1VM | X | 202 | ki | = | 0.002 | nM | -11.69897 | MOAD | Ki=0.002nM | P0A017 | Dihydrofolate reductase | Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C | 387.472 | 3.87344 | 108.53 | 2 | 28 | 2 | 8 | 0.475817 |
4lag | 1.7 | 2,014 | 1VN | X | 202 | ki | = | 0.011 | nM | -10.958607 | MOAD | Ki=0.011nM | P0A017 | Dihydrofolate reductase | Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C | 421.917 | 4.52684 | 108.53 | 2 | 29 | 2 | 8 | 0.433183 |
4lah | 1.88 | 2,014 | 1VO | X | 201 | ki | = | 0.096 | nM | -10.017729 | MOAD | Ki=0.096nM | P0A017 | Dihydrofolate reductase | Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C | 387.472 | 3.87344 | 108.53 | 2 | 28 | 2 | 8 | 0.475817 |
4lau | 0.843 | 2,014 | W8X | A | 402 | ic50 | = | 0.71 | uM | -6.148742 | MOAD | ic50=0.71uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1 | 397.632 | 2.1612 | 78.46 | 6 | 23 | 1 | 4 | 0.810082 |
4lay | 1.7 | 2,013 | I63 | A | 301 | ic50 | = | 9,370 | nM | -5.02826 | BindingDB | IC50=9370nM | Q02790 | Peptidyl-prolyl cis-trans isomerase FKBP4 | CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1 | 582.67 | 3.436 | 131.5 | 14 | 42 | 0 | 9 | 0.242754 |
4laz | 0.85 | 2,014 | 1WW | A | 402 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(I)cc1 | 444.632 | 2.0033 | 78.46 | 6 | 23 | 1 | 4 | 0.69156 |
4lb3 | 0.8 | 2,014 | M15 | A | 402 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(I)cc1F | 462.622 | 2.1424 | 78.46 | 6 | 24 | 1 | 4 | 0.66752 |
4lb4 | 0.8 | 2,014 | 1WX | A | 402 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F | 469.592 | 2.7176 | 78.46 | 6 | 27 | 1 | 4 | 0.400941 |
4lbp | 1.87 | 2,013 | 1WG | A | 201 | kd | = | 11.4 | uM | -4.943095 | MOAD | Kd=11.4uM | Q45075 | 5-chloro-2-hydroxyhydroquinone dehydrochlorinase (TftG) | O=C1C=C([O-])C(=O)C=C1[O-] | 138.078 | -2.3734 | 80.26 | 0 | 10 | 0 | 4 | 0.350102 |
4lbr | 0.8 | 2,014 | 4O9 | A | 402 | ic50 | = | 1.36 | uM | -5.866461 | MOAD | ic50=1.36uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1c(F)cc(I)cc1F | 480.612 | 2.2815 | 78.46 | 6 | 25 | 1 | 4 | 0.643836 |
4lbs | 0.76 | 2,014 | 4O8 | A | 402 | ic50 | = | 1.19 | uM | -5.924453 | MOAD | ic50=1.19uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1c(F)cc(Br)cc1F | 433.612 | 2.4394 | 78.46 | 6 | 25 | 1 | 4 | 0.758986 |
4lbu | 1.17 | 2,014 | 1WJ | A | 401 | kd | = | 276 | nM | -6.559091 | MOAD | Kd=276.0nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2c(CC[C@H]3O[C@@H](OC)[C@H](OC)[C@@H]3O)c3nc(N)[nH]c(=O)c3cc2[nH]1 | 404.427 | 0.1031 | 160.4 | 6 | 29 | 5 | 9 | 0.383737 |
4lce | 2.38 | 2,014 | KMT | A | 402 | kd | = | 1,260,000 | nM | -2.899629 | BindingDB | Kd=1.260e+6nM | Q13363 | C-terminal-binding protein 1 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | A | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | B | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | C | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | D | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | E | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | F | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | G | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcj | 2.86 | 2,014 | KMT | H | 402 | kd | = | 2,960,000 | nM | -2.528708 | BindingDB | IC50=300000nM,Kd=2.960e+6nM | P56545,P56545 | C-terminal-binding protein 2,C-terminal-binding protein 2 | CSCCC(=O)C(=O)[O-] | 147.175 | -0.9415 | 57.2 | 4 | 9 | 0 | 4 | 0.481384 |
4lcn | 1.8 | 2,014 | GNG | A | 202 | kd | = | 0.000011 | M | -4.959041 | MOAD | Ka=91000.0M^-1 | Q82Y41,Q82Y41 | Cytidine and deoxycytidylate deaminase zinc-binding region,Cytidine and deoxycytidylate deaminase zinc-binding region | Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 | 267.245 | -1.6575 | 139.28 | 2 | 19 | 4 | 8 | 0.510373 |
4ld2 | 1.55 | 2,014 | CTN | A | 202 | kd | = | 0.000023 | M | -4.633468 | MOAD | Ka=43000.0M^-1 | Q82Y41,Q82Y41 | Cytidine and deoxycytidylate deaminase zinc-binding region,Cytidine and deoxycytidylate deaminase zinc-binding region | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 243.219 | -2.563 | 130.83 | 2 | 17 | 4 | 8 | 0.44893 |
4lek | 1.7 | 2,014 | 1DN | X | 202 | ki | = | 0.16 | nM | -9.79588 | MOAD | Ki=0.16nM | P0A017 | Dihydrofolate reductase | COc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC | 419.47 | 3.2738 | 126.99 | 4 | 30 | 2 | 10 | 0.454299 |
4leq | 1.405 | 2,014 | 1WK | A | 401 | kd | = | 288 | nM | -6.540608 | MOAD | Kd=288.0nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2c(CC[C@H]3O[C@@H](OC)[C@H](O)[C@@H]3O)c3nc(N)[nH]c(=O)c3cc2[nH]1 | 390.4 | -0.551 | 171.4 | 5 | 28 | 6 | 9 | 0.334164 |
4lfv | 2.0 | 2,014 | YS4 | F | 401 | ic50 | = | 28 | nM | -7.552842 | BindingDB | IC50=28nM | P14324 | Farnesyl pyrophosphate synthase | CC(C)Oc1ccc(-c2ccnc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2)cc1 | 398.248 | 0.0587 | 160.53 | 7 | 26 | 1 | 9 | 0.635806 |
4lge | 1.55 | 2,013 | 1Y0 | A | 402 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H]3C[C@@H]3[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 539.721 | -0.4703 | 108.79 | 7 | 39 | 4 | 4 | 0.375795 |
4lge | 1.55 | 2,013 | 1Y0 | B | 402 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H]3C[C@@H]3[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 539.721 | -0.4703 | 108.79 | 7 | 39 | 4 | 4 | 0.375795 |
4lgg | 2.41 | 2,013 | VGG | A | 601 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1 | 295.39 | 3.06272 | 69.62 | 2 | 22 | 1 | 5 | 0.788536 |
4lgg | 2.41 | 2,013 | VGG | B | 601 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1 | 295.39 | 3.06272 | 69.62 | 2 | 22 | 1 | 5 | 0.788536 |
4lgh | 2.84 | 2,013 | 0JN | A | 601 | ic50 | = | 620 | nM | -6.207608 | BindingDB | IC50=620nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 | 331.423 | 3.9075 | 69.62 | 2 | 25 | 1 | 5 | 0.604472 |
4lgh | 2.84 | 2,013 | 0JN | B | 601 | ic50 | = | 620 | nM | -6.207608 | BindingDB | IC50=620nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 | 331.423 | 3.9075 | 69.62 | 2 | 25 | 1 | 5 | 0.604472 |
4lgu | 2.0 | 2,013 | 1YH | A | 402 | ic50 | = | 2.1 | nM | -8.677781 | MOAD | ic50=2.1nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 527.71 | -0.4687 | 108.79 | 7 | 38 | 4 | 4 | 0.384601 |
4lgu | 2.0 | 2,013 | 1YH | B | 402 | ic50 | = | 2.1 | nM | -8.677781 | MOAD | ic50=2.1nM | Q13490,Q13490 | Baculoviral IAP repeat-containing protein 2,Baculoviral IAP repeat-containing protein 2 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 | 527.71 | -0.4687 | 108.79 | 7 | 38 | 4 | 4 | 0.384601 |
4lh2 | 1.673 | 2,013 | SIN | A | 602 | ki | = | 58 | mM | -1.236572 | MOAD | Ki=58.0mM | Q8CHT0,Q8CHT0 | Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial,Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
4lh2 | 1.673 | 2,013 | SIN | B | 602 | ki | = | 58 | mM | -1.236572 | MOAD | Ki=58.0mM | Q8CHT0,Q8CHT0 | Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial,Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
4lh3 | 1.813 | 2,013 | GUA | A | 602 | ki | = | 30 | mM | -1.522879 | MOAD | Ki=30.0mM | Q8CHT0,Q8CHT0 | Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial,Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial | O=C([O-])CCCC(=O)[O-] | 130.099 | -2.3435 | 80.26 | 4 | 9 | 0 | 4 | 0.426626 |
4lh3 | 1.813 | 2,013 | GUA | B | 602 | ki | = | 30 | mM | -1.522879 | MOAD | Ki=30.0mM | Q8CHT0,Q8CHT0 | Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial,Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial | O=C([O-])CCCC(=O)[O-] | 130.099 | -2.3435 | 80.26 | 4 | 9 | 0 | 4 | 0.426626 |
4lh5 | 2.19 | 2,013 | LF0 | A | 301 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | P12497 | Integrase | Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)[O-] | 404.486 | 4.14132 | 71.48 | 4 | 30 | 0 | 5 | 0.653485 |
4lh6 | 1.65 | 2,013 | 1X7 | A | 401 | ic50 | = | 77 | uM | -4.113509 | MOAD | ic50=77.0uM | Q837V6 | DNA ligase | NC(=O)c1cnc(N)c2cc(Br)sc12 | 272.127 | 1.7399 | 82 | 1 | 14 | 2 | 4 | 0.829061 |
4lh7 | 1.9 | 2,013 | 1X8 | A | 401 | ic50 | = | 34 | uM | -4.468521 | MOAD | ic50=34.0uM | Q837V6 | DNA ligase | NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1 | 236.256 | 0.0763 | 125.09 | 2 | 16 | 3 | 5 | 0.681963 |
4lhh | 1.73 | 2,014 | 1TZ | A | 401 | ki | = | 6 | uM | -5.221849 | MOAD | Ki=6.0uM | P11838 | Endothiapepsin | Cc1cc(C)c(/C=N/NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c(C)c1 | 349.458 | 2.39646 | 84.89 | 5 | 26 | 3 | 2 | 0.479452 |
4lhm | 1.52 | 2,014 | AZZ | A | 510 | ki | = | 0.68 | mM | -3.167491 | MOAD | Ki=0.68mM | P07650 | Thymidine phosphorylase | Cc1cn([C@H]2C[C@H](N=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | 268.253 | -0.95621 | 134.63 | 3 | 19 | 3 | 7 | 0.480439 |
4lht | 2.137 | 2,013 | CNL | B | 502 | kd | = | 161 | uM | -3.793174 | MOAD | Kd=161.0uM | Q8VQF6 | P450cin | CC1(C)O[C@]2(C)CC[C@H]1CC2 | 154.253 | 2.7441 | 9.23 | 0 | 11 | 0 | 1 | 0.521026 |
4li8 | 2.521 | 2,013 | 1XQ | A | 1402 | ic50 | = | 15.4 | nM | -7.812479 | BindingDB | IC50=15.4nM | O95271,O95271 | Tankyrase-1,Tankyrase-1 | O=C(C[N@H+]1CC[C@H](C(=O)c2ccc(F)cc2)CC1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1 | 525.626 | 1.7498 | 96.8 | 8 | 37 | 2 | 6 | 0.437139 |
4li8 | 2.521 | 2,013 | 1XQ | B | 1402 | ic50 | = | 15.4 | nM | -7.812479 | BindingDB | IC50=15.4nM | O95271,O95271 | Tankyrase-1,Tankyrase-1 | O=C(C[N@H+]1CC[C@H](C(=O)c2ccc(F)cc2)CC1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1 | 525.626 | 1.7498 | 96.8 | 8 | 37 | 2 | 6 | 0.437139 |
4lj3 | 1.7 | 2,014 | C2E | A | 401 | kd | < | 1 | nM | -9 | MOAD | Kd<1.0nM | P21514,P21514 | Cyclic di-GMP phosphodiesterase YahA,Cyclic di-GMP phosphodiesterase YahA | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
4lj3 | 1.7 | 2,014 | C2E | B | 401 | kd | < | 1 | nM | -9 | MOAD | Kd<1.0nM | P21514,P21514 | Cyclic di-GMP phosphodiesterase YahA,Cyclic di-GMP phosphodiesterase YahA | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
4lko | 2.43 | 2,013 | 1WH | A | 801 | ki | = | 8.3 | nM | -8.080922 | MOAD | Ki=8.3nM | P27487 | Dipeptidyl peptidase 4 | COCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O | 381.283 | 2.70792 | 70.07 | 5 | 25 | 1 | 3 | 0.86598 |
4lko | 2.43 | 2,013 | 1WH | B | 801 | ki | = | 8.3 | nM | -8.080922 | MOAD | Ki=8.3nM | P27487 | Dipeptidyl peptidase 4 | COCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O | 381.283 | 2.70792 | 70.07 | 5 | 25 | 1 | 3 | 0.86598 |
4lkq | 1.62 | 2,014 | 1XM | A | 900 | ki | = | 450 | uM | -3.346787 | MOAD | Ki=450.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Nc1nc(=S)[nH]c2[nH]ncc12 | 167.197 | 0.59769 | 83.38 | 0 | 11 | 3 | 4 | 0.501491 |
4lkt | 2.57 | 2,014 | EIC | A | 601 | ki | = | 1,260 | nM | -5.899629 | BindingDB | Ki=1.26e+3nM | Q01469,Q01469,Q01469,Q01469 | Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal | CCCCCC=CCC=CCCCCCCCC(=O)[O-] | 279.444 | 4.5498 | 40.13 | 14 | 20 | 0 | 2 | 0.345529 |
4lkt | 2.57 | 2,014 | EIC | B | 601 | ki | = | 1,260 | nM | -5.899629 | BindingDB | Ki=1.26e+3nM | Q01469,Q01469,Q01469,Q01469 | Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal | CCCCC/C=C\CC=CCCCCCCCC(=O)[O-] | 279.444 | 4.5498 | 40.13 | 14 | 20 | 0 | 2 | 0.345529 |
4lkt | 2.57 | 2,014 | EIC | C | 601 | ki | = | 1,260 | nM | -5.899629 | BindingDB | Ki=1.26e+3nM | Q01469,Q01469,Q01469 | Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal | CCCCCC=CC/C=C\CCCCCCCC(=O)[O-] | 279.444 | 4.5498 | 40.13 | 14 | 20 | 0 | 2 | 0.345529 |
4lkt | 2.57 | 2,014 | EIC | D | 601 | ki | = | 1,260 | nM | -5.899629 | BindingDB | Ki=1.26e+3nM | Q01469,Q01469,Q01469 | Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal | CCCCC/C=C\CC=CCCCCCCCC(=O)[O-] | 279.444 | 4.5498 | 40.13 | 14 | 20 | 0 | 2 | 0.345529 |
4ll3 | 1.95 | 2,014 | 017 | A | 202 | kd | = | 2.7 | pM | -11.568636 | MOAD | Kd=2.7pM | Q9WFL7,Q9WFL7 | 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 |
4ll3 | 1.95 | 2,014 | 017 | A | 201 | kd | = | 2.7 | pM | -11.568636 | MOAD | Kd=2.7pM | Q9WFL7,Q9WFL7 | 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 |
4llj | 1.56 | 2,014 | 1XN | A | 900 | ki | = | 380 | uM | -3.420216 | MOAD | Ki=380.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Nc1[nH]c(N)c2ccccc12 | 147.181 | 1.3323 | 67.83 | 0 | 11 | 3 | 2 | 0.52587 |
4llk | 1.55 | 2,014 | MEW | A | 900 | ki | = | 990 | uM | -3.004365 | MOAD | Ki=990.0uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1nc2ccccc2c(=O)[nH]1 | 160.176 | 1.23152 | 45.75 | 0 | 12 | 1 | 2 | 0.629623 |
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