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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4nru | 2.3 | 2,014 | 2NG | F | 1101 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q80J95 | RNA dependent RNA polymerase | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 | 583.556 | 3.36922 | 215.74 | 7 | 40 | 2 | 10 | 0.183567 |
4nsq | 2.3108 | 2,014 | COA | A | 700 | ic50 | = | 41,910 | nM | -4.377682 | BindingDB | IC50=41910nM | Q92831,Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | 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 |
4nsq | 2.3108 | 2,014 | COA | B | 700 | ic50 | = | 41,910 | nM | -4.377682 | BindingDB | IC50=41910nM | Q92831 | Histone acetyltransferase KAT2B | 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 |
4nsq | 2.3108 | 2,014 | COA | C | 700 | ic50 | = | 41,910 | nM | -4.377682 | BindingDB | IC50=41910nM | Q92831 | Histone acetyltransferase KAT2B | 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 |
4nsq | 2.3108 | 2,014 | COA | D | 700 | ic50 | = | 41,910 | nM | -4.377682 | BindingDB | IC50=41910nM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | 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 |
4nua | 1.43 | 2,014 | RIS | A | 901 | ki | = | 82.2 | nM | -7.085128 | BindingDB | IC50=11nM,Ki=82.2nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
4nuc | 1.4 | 2,014 | 435 | A | 201 | ki | = | 0.91 | uM | -6.040959 | MOAD | Ki=0.91uM | O60885 | Bromodomain-containing protein 4 | Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O | 382.445 | 4.62024 | 104.01 | 5 | 27 | 2 | 6 | 0.628234 |
4nud | 1.2 | 2,014 | NUD | A | 201 | ki | < | 0.0845 | uM | -7.073143 | MOAD | Ki<0.0845uM | O60885 | Bromodomain-containing protein 4 | Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O | 383.433 | 3.89402 | 130.03 | 5 | 27 | 3 | 7 | 0.454318 |
4nue | 1.3 | 2,014 | NUE | A | 201 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | O60885 | Bromodomain-containing protein 4 | Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(C)c1O | 397.46 | 4.20244 | 130.03 | 5 | 28 | 3 | 7 | 0.438573 |
4nus | 2.39 | 2,014 | 2NK | A | 1001 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P51812 | Ribosomal protein S6 kinase alpha-3 | C[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1 | 382.434 | 2.7341 | 40.8 | 3 | 28 | 2 | 3 | 0.731979 |
4nvp | 2.5 | 2,014 | 7CH | A | 800 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | Q9Y3Q4 | Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 | Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 327.213 | -0.8444 | 144.78 | 1 | 22 | 2 | 10 | 0.639828 |
4nvq | 2.03 | 2,014 | 2OD | A | 1201 | ic50 | = | 3.3 | nM | -8.481486 | MOAD | ic50=3.3nM | Q96KQ7 | Histone-lysine N-methyltransferase EHMT2 | COc1cc2c(cc1OCCC[NH+]1CCCC1)[NH+]=C(N)C21CCC1 | 331.46 | -0.3526 | 62.89 | 6 | 24 | 3 | 3 | 0.624473 |
4nvq | 2.03 | 2,014 | 2OD | B | 1202 | ic50 | = | 3.3 | nM | -8.481486 | MOAD | ic50=3.3nM | Q96KQ7 | Histone-lysine N-methyltransferase EHMT2 | COc1cc2c(cc1OCCC[NH+]1CCCC1)[NH+]=C(N)C21CCC1 | 331.46 | -0.3526 | 62.89 | 6 | 24 | 3 | 3 | 0.624473 |
4nw5 | 1.94 | 2,014 | 2NR | A | 1001 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P51812 | Ribosomal protein S6 kinase alpha-3 | COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC | 424.428 | 5.4119 | 74.98 | 7 | 31 | 1 | 7 | 0.424992 |
4nw6 | 1.74 | 2,014 | 2NS | A | 1001 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | P51812 | Ribosomal protein S6 kinase alpha-3 | COc1cc(Nc2nc3cccc(-c4cccc5nc[nH]c45)c3o2)cc(OC)c1OC | 416.437 | 5.1405 | 94.43 | 6 | 31 | 2 | 7 | 0.395669 |
4nw7 | 2.15 | 2,014 | 2O5 | A | 704 | ic50 | = | 237 | nM | -6.625252 | MOAD | ic50=237.0nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | O=C([O-])Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1 | 379.827 | 3.1054 | 90.83 | 6 | 27 | 1 | 6 | 0.707216 |
4nwc | 2.012 | 2,014 | 2QE | A | 905 | ki | = | 1.74 | uM | -5.759451 | MOAD | Ki=1.74uM | P42264 | Glutamate receptor ionotropic, kainate 3 | COC(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] | 232.212 | -3.9438 | 134.2 | 7 | 16 | 1 | 6 | 0.445063 |
4nwd | 2.6 | 2,014 | 2QD | A | 301 | ki | = | 57.3 | nM | -7.241845 | BindingDB | Ki=57.3nM | P42264 | Glutamate receptor ionotropic, kainate 3 | CNC(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] | 231.228 | -4.3708 | 137 | 7 | 16 | 2 | 5 | 0.455652 |
4nwm | 2.03 | 2,014 | 2P5 | A | 701 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | Q06187,Q06187 | Tyrosine-protein kinase BTK,Tyrosine-protein kinase BTK | Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1 | 589.7 | 6.09412 | 125.13 | 6 | 44 | 3 | 7 | 0.218749 |
4nwm | 2.03 | 2,014 | 2P5 | B | 701 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | Q06187 | Tyrosine-protein kinase BTK | Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1 | 589.7 | 6.09412 | 125.13 | 6 | 44 | 3 | 7 | 0.218749 |
4nx5 | 1.591 | 2,013 | UP6 | A | 301 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | 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 |
4nx5 | 1.591 | 2,013 | UP6 | B | 301 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | 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 |
4nxo | 2.73 | 2,015 | 2H7 | A | 1102 | ic50 | = | 56 | nM | -7.251812 | BindingDB | IC50=56nM | P14735 | Insulin-degrading enzyme | O=C(C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO | 447.47 | 3.1797 | 109.14 | 8 | 33 | 3 | 6 | 0.283968 |
4nxo | 2.73 | 2,015 | 2H7 | B | 1102 | ic50 | = | 56 | nM | -7.251812 | BindingDB | IC50=56nM | P14735 | Insulin-degrading enzyme | O=C(C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO | 447.47 | 3.1797 | 109.14 | 8 | 33 | 3 | 6 | 0.283968 |
4nxs | 2.5493 | 2,014 | 2OZ | A | 508 | ic50 | = | 340 | nM | -6.468521 | BindingDB | IC50=3.4e+2nM | P06280,P06280 | Alpha-galactosidase A,Alpha-galactosidase A | OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc1ccc(F)cc1 | 316.354 | -0.7183 | 96.19 | 2 | 21 | 5 | 5 | 0.459675 |
4nxs | 2.5493 | 2,014 | 2OZ | B | 507 | ic50 | = | 340 | nM | -6.468521 | BindingDB | IC50=3.4e+2nM | P06280,P06280 | Alpha-galactosidase A,Alpha-galactosidase A | OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc1ccc(F)cc1 | 316.354 | -0.7183 | 96.19 | 2 | 21 | 5 | 5 | 0.459675 |
4nxu | 2.3 | 2,013 | ADP | A | 501 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | Q9NQG6 | Mitochondrial dynamic protein MID51 | 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 |
4nxu | 2.3 | 2,013 | ADP | B | 501 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | Q9NQG6 | Mitochondrial dynamic protein MID51 | 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 |
4nxu | 2.3 | 2,013 | ADP | C | 501 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | Q9NQG6 | Mitochondrial dynamic protein MID51 | 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 |
4nxu | 2.3 | 2,013 | ADP | D | 501 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | Q9NQG6 | Mitochondrial dynamic protein MID51 | 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 |
4nxv | 2.3 | 2,013 | GDP | A | 501 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | Q9NQG6 | Mitochondrial dynamic protein MID51 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4nxv | 2.3 | 2,013 | GDP | B | 501 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | Q9NQG6,Q9NQG6 | Mitochondrial dynamic protein MID51,Mitochondrial dynamic protein MID51 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4nxv | 2.3 | 2,013 | GDP | C | 501 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | Q9NQG6 | Mitochondrial dynamic protein MID51 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4nxv | 2.3 | 2,013 | GDP | D | 501 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | Q9NQG6 | Mitochondrial dynamic protein MID51 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4ny9 | 2.8 | 2,014 | 2Q4 | A | 501 | ec50 | = | 2,300 | nM | -5.638272 | BindingDB | EC50=2300nM | O75469 | Nuclear receptor subfamily 1 group I member 2 | CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 | 438.996 | 3.0879 | 89.87 | 6 | 30 | 3 | 4 | 0.63619 |
4nyf | 1.9 | 2,014 | 4BI | A | 301 | kd | = | 49 | nM | -7.309804 | MOAD | Kd=49.0nM | P0C6F2,P0C6F2 | Integrase,Integrase | Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 382.867 | 4.46972 | 62.25 | 4 | 27 | 0 | 4 | 0.667443 |
4nyi | 2.9612 | 2,014 | 2PX | S | 1101 | ec50 | = | 25,100 | nM | -4.600326 | BindingDB | EC50=25100nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1ccc2[nH]cc(C[N@H+]3CC[C@@H](NC(=O)[C@@H]([NH3+])Cc4c[nH]c5ccccc45)CC3)c2c1 | 431.584 | 1.47432 | 92.76 | 6 | 32 | 5 | 1 | 0.314331 |
4nyj | 2.8522 | 2,014 | 2PZ | S | 1101 | ec50 | >= | 100,000 | nM | -4 | BindingDB | EC50=>100000nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | [NH3+]CC(=O)N[C@H]1CC[N@H+](Cc2c[nH]c3ccccc23)CC1 | 288.395 | -0.9267 | 76.97 | 4 | 21 | 4 | 1 | 0.576524 |
4nyt | 2.25 | 2,014 | PC | A | 303 | kd | = | 3.7 | mM | -2.431798 | MOAD | Kd=3.7mM | Q15485,Q15485 | Ficolin-2,Ficolin-2 | C[N+](C)(C)CCOP(=O)([O-])[O-] | 182.136 | -1.4621 | 72.42 | 4 | 11 | 0 | 4 | 0.393083 |
4nyx | 1.1 | 2,014 | 2O4 | A | 1201 | kd | = | 390 | nM | -6.408935 | BindingDB | Kd=390nM,IC50=>10000nM,EC50=>10000nM | Q92793 | CREB-binding protein | COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2 | 408.502 | 3.0204 | 82.7 | 6 | 30 | 3 | 5 | 0.640312 |
4nz2 | 2.45 | 2,014 | 2QJ | A | 504 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P11712 | Cytochrome P450 2C9 | C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(Br)c2)cc1Cl)C(F)(F)F | 486.693 | 4.1871 | 83.47 | 4 | 27 | 2 | 4 | 0.678923 |
4nz2 | 2.45 | 2,014 | 2QJ | B | 504 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P11712 | Cytochrome P450 2C9 | C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(Br)c2)cc1Cl)C(F)(F)F | 486.693 | 4.1871 | 83.47 | 4 | 27 | 2 | 4 | 0.678923 |
4o04 | 1.82 | 2,014 | 2Q8 | A | 4000 | ki | = | 0.69 | uM | -6.161151 | MOAD | Ki=0.69uM | P07900 | Heat shock protein HSP 90-alpha | C[N@@H+]1CCc2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CC(C)(C)CC3=O | 352.458 | 1.3021 | 69.53 | 2 | 26 | 2 | 3 | 0.85539 |
4o05 | 1.79 | 2,014 | 2Q9 | A | 4000 | ki | = | 0.037 | uM | -7.431798 | MOAD | Ki=0.037uM | P07900 | Heat shock protein HSP 90-alpha | CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[N@@H+](C)C3)cc2c1C(=O)NCC2 | 435.592 | 2.3094 | 67.57 | 3 | 32 | 3 | 4 | 0.6932 |
4o07 | 1.86 | 2,014 | FGH | A | 4000 | ki | = | 0.042 | uM | -7.376751 | MOAD | Ki=0.042uM | P07900 | Heat shock protein HSP 90-alpha | CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[N@@H+](C)C3)cc2c1C(=O)NCC2 | 434.604 | 2.6876 | 55.54 | 3 | 32 | 2 | 3 | 0.780529 |
4o09 | 1.96 | 2,014 | 2R6 | A | 4000 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P07900 | Heat shock protein HSP 90-alpha | Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2 | 378.516 | 4.42522 | 51.1 | 3 | 28 | 1 | 3 | 0.85917 |
4o0a | 1.2 | 2,014 | 2P9 | A | 201 | kd | = | 190 | nM | -6.721246 | BindingDB | Kd=190nM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 | 624.889 | 4.9518 | 123.25 | 8 | 41 | 1 | 8 | 0.240688 |
4o0b | 1.93 | 2,014 | 2QA | A | 4000 | ki | = | 0.005 | uM | -8.30103 | MOAD | Ki=0.005uM | P07900 | Heat shock protein HSP 90-alpha | Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2 | 390.527 | 4.88432 | 51.1 | 2 | 29 | 1 | 3 | 0.79411 |
4o0j | 2.05 | 2,014 | LF8 | A | 301 | ic50 | = | 13 | uM | -4.886057 | MOAD | ic50=13.0uM | P12497 | Integrase | Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)[O-])c(-c3ccc(Cl)cc3)c2C)cc1C | 450.986 | 5.90878 | 62.25 | 5 | 32 | 0 | 4 | 0.484428 |
4o0r | 2.4 | 2,014 | 7KC | A | 601 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 491.645 | 3.11252 | 103.27 | 6 | 35 | 4 | 6 | 0.331919 |
4o0t | 2.6 | 2,014 | 2OL | A | 601 | ki | = | 2,900 | nM | -5.537602 | BindingDB | IC50=5420nM,Ki=2900nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1 | 406.49 | 2.5027 | 111.11 | 5 | 30 | 3 | 8 | 0.440879 |
4o0v | 2.8 | 2,014 | 2OL | A | 601 | ki | = | 3.3 | nM | -8.481486 | BindingDB | IC50=4.8nM,Ki=3.3nM | O96013 | Serine/threonine-protein kinase PAK 4 | COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1 | 406.49 | 2.5027 | 111.11 | 5 | 30 | 3 | 8 | 0.440879 |
4o0x | 2.483 | 2,014 | 2OQ | A | 601 | ki | = | 0.068 | uM | -7.167491 | MOAD | Ki=0.068uM | O96013 | Serine/threonine-protein kinase PAK 4 | Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1 | 348.41 | 2.14782 | 102.74 | 1 | 26 | 2 | 7 | 0.6533 |
4o0y | 2.2 | 2,014 | 2OO | A | 601 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | O96013 | Serine/threonine-protein kinase PAK 4 | CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1 | 337.387 | 1.3469 | 114.77 | 3 | 25 | 3 | 8 | 0.617889 |
4o0z | 2.049 | 2,014 | 2RM | A | 601 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2cccn2c1 | 426.444 | 3.9803 | 67.65 | 5 | 30 | 1 | 4 | 0.524984 |
4o0z | 2.049 | 2,014 | 2RM | B | 601 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2cccn2c1 | 426.444 | 3.9803 | 67.65 | 5 | 30 | 1 | 4 | 0.524984 |
4o10 | 1.55 | 2,014 | 2QF | A | 601 | ic50 | = | 0.078 | uM | -7.107905 | MOAD | ic50=0.078uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2cccc2c1 | 426.444 | 3.9803 | 67.65 | 5 | 30 | 1 | 4 | 0.524984 |
4o10 | 1.55 | 2,014 | 2QF | B | 601 | ic50 | = | 0.078 | uM | -7.107905 | MOAD | ic50=0.078uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2cccc2c1 | 426.444 | 3.9803 | 67.65 | 5 | 30 | 1 | 4 | 0.524984 |
4o12 | 2.498 | 2,014 | 2QG | A | 601 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | N#CN/C(Nc1ccncc1)=[NH+]\CCCCCCOc1ccc(Cl)cc1 | 372.88 | 2.29358 | 83.94 | 9 | 26 | 3 | 3 | 0.206675 |
4o12 | 2.498 | 2,014 | 2QG | B | 601 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | N#CN/C(Nc1ccncc1)=[NH+]\CCCCCCOc1ccc(Cl)cc1 | 372.88 | 2.29358 | 83.94 | 9 | 26 | 3 | 3 | 0.206675 |
4o13 | 1.75 | 2,014 | 2P1 | A | 601 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2n[nH]cc2c1 | 460.437 | 3.7395 | 104.81 | 5 | 32 | 2 | 5 | 0.472206 |
4o13 | 1.75 | 2,014 | 2P1 | B | 601 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2n[nH]cc2c1 | 460.437 | 3.7395 | 104.81 | 5 | 32 | 2 | 5 | 0.472206 |
4o15 | 1.8 | 2,014 | 2P1 | A | 601 | ic50 | = | 0.095 | uM | -7.022276 | MOAD | ic50=0.095uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2n[nH]cc2c1 | 460.437 | 3.7395 | 104.81 | 5 | 32 | 2 | 5 | 0.472206 |
4o15 | 1.8 | 2,014 | 2P1 | B | 601 | ic50 | = | 0.095 | uM | -7.022276 | MOAD | ic50=0.095uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2n[nH]cc2c1 | 460.437 | 3.7395 | 104.81 | 5 | 32 | 2 | 5 | 0.472206 |
4o1b | 1.65 | 2,014 | DGB | A | 601 | ic50 | = | 0.385 | uM | -6.414539 | MOAD | ic50=0.385uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 391.515 | 3.9337 | 62.3 | 8 | 29 | 1 | 3 | 0.547721 |
4o1b | 1.65 | 2,014 | DGB | B | 601 | ic50 | = | 0.385 | uM | -6.414539 | MOAD | ic50=0.385uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 391.515 | 3.9337 | 62.3 | 8 | 29 | 1 | 3 | 0.547721 |
4o1d | 1.705 | 2,014 | DGB | A | 601 | ic50 | = | 0.024 | uM | -7.619789 | MOAD | ic50=0.024uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 391.515 | 3.9337 | 62.3 | 8 | 29 | 1 | 3 | 0.547721 |
4o1d | 1.705 | 2,014 | DGB | B | 601 | ic50 | = | 0.024 | uM | -7.619789 | MOAD | ic50=0.024uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 391.515 | 3.9337 | 62.3 | 8 | 29 | 1 | 3 | 0.547721 |
4o1l | 2.5 | 2,014 | HO4 | A | 404 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P55263 | Adenosine kinase | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | 290.279 | -1.3937 | 126.65 | 2 | 21 | 4 | 8 | 0.501245 |
4o1l | 2.5 | 2,014 | HO4 | A | 403 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P55263 | Adenosine kinase | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | 290.279 | -1.3937 | 126.65 | 2 | 21 | 4 | 8 | 0.501245 |
4o1l | 2.5 | 2,014 | HO4 | B | 403 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P55263 | Adenosine kinase | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | 290.279 | -1.3937 | 126.65 | 2 | 21 | 4 | 8 | 0.501245 |
4o1z | 2.4 | 2,014 | MXM | A | 807 | ic50 | = | 990 | nM | -6.004365 | MOAD | ic50=990.0nM | P05979 | Prostaglandin G/H synthase 1 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | 351.409 | 1.95092 | 99.6 | 2 | 23 | 2 | 6 | 0.861367 |
4o1z | 2.4 | 2,014 | MXM | B | 807 | ic50 | = | 990 | nM | -6.004365 | MOAD | ic50=990.0nM | P05979 | Prostaglandin G/H synthase 1 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | 351.409 | 1.95092 | 99.6 | 2 | 23 | 2 | 6 | 0.861367 |
4o28 | 2.0 | 2,014 | 1QS | A | 601 | ic50 | = | 0.029 | uM | -7.537602 | MOAD | ic50=0.029uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1 | 427.432 | 3.3753 | 80.54 | 5 | 30 | 1 | 5 | 0.529623 |
4o28 | 2.0 | 2,014 | 1QS | B | 601 | ic50 | = | 0.029 | uM | -7.537602 | MOAD | ic50=0.029uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1 | 427.432 | 3.3753 | 80.54 | 5 | 30 | 1 | 5 | 0.529623 |
4o2a | 2.5 | 2,014 | 2RR | B | 504 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1 | 387.403 | 2.87698 | 135.65 | 7 | 29 | 2 | 9 | 0.280592 |
4o2a | 2.5 | 2,014 | 2RR | D | 604 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1 | 387.403 | 2.87698 | 135.65 | 7 | 29 | 2 | 9 | 0.280592 |
4o2b | 2.3 | 2,014 | LOC | B | 503 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P81947,Q6B856,E1BQ43 | Tubulin alpha-1B chain,Tubulin beta-2B chain,Tubulin-tyrosine ligase | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 399.443 | 2.8716 | 83.09 | 5 | 29 | 1 | 6 | 0.832522 |
4o2b | 2.3 | 2,014 | LOC | D | 503 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 399.443 | 2.8716 | 83.09 | 5 | 29 | 1 | 6 | 0.832522 |
4o2p | 2.1 | 2,015 | 11V | A | 601 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCC[NH+]3CCOCC3)nc21)c1ccccc1 | 496.06 | 3.5572 | 69.3 | 9 | 34 | 2 | 7 | 0.210115 |
4o2p | 2.1 | 2,015 | 11V | B | 601 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P00523,P00523 | Proto-oncogene tyrosine-protein kinase Src,Proto-oncogene tyrosine-protein kinase Src | Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCC[NH+]3CCOCC3)nc21)c1ccccc1 | 496.06 | 3.5572 | 69.3 | 9 | 34 | 2 | 7 | 0.210115 |
4o33 | 2.1 | 2,014 | TZN | A | 501 | kd | = | 2.78 | uM | -5.555955 | MOAD | Kd=2.78uM | P00558 | Phosphoglycerate kinase 1 | COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC | 387.44 | 1.0568 | 103.04 | 4 | 28 | 1 | 8 | 0.830623 |
4o3a | 1.8 | 2,014 | ASP | A | 302 | ki | = | 2.57 | mM | -2.590067 | MOAD | Ki=2.57mM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
4o3a | 1.8 | 2,014 | ASP | B | 301 | ki | = | 2.57 | mM | -2.590067 | MOAD | Ki=2.57mM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
4o3a | 1.8 | 2,014 | ASP | C | 301 | ki | = | 2.57 | mM | -2.590067 | MOAD | Ki=2.57mM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
4o3b | 1.906 | 2,014 | GLU | B | 301 | ki | = | 0.82 | uM | -6.086186 | MOAD | Ki=0.82uM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
4o3c | 1.5 | 2,014 | ASP | A | 301 | ki | = | 2.57 | mM | -2.590067 | MOAD | Ki=2.57mM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
4o3f | 2.106 | 2,014 | TZN | A | 501 | kd | = | 2.78 | uM | -5.555955 | MOAD | Kd=2.78uM | P09411 | Phosphoglycerate kinase 1 | COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC | 387.44 | 1.0568 | 103.04 | 4 | 28 | 1 | 8 | 0.830623 |
4o4r | 2.4 | 2,014 | 20V | A | 601 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | Q80J95 | RNA-dependent-RNA-polymerase | Cc1nc(N=Nc2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O | 602.408 | 0.53842 | 304.87 | 9 | 39 | 1 | 17 | 0.087174 |
4o4r | 2.4 | 2,014 | 20V | A | 602 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | Q80J95 | RNA-dependent-RNA-polymerase | Cc1nc(N=Nc2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O | 602.408 | 0.53842 | 304.87 | 9 | 39 | 1 | 17 | 0.087174 |
4o4r | 2.4 | 2,014 | 20V | B | 601 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | Q80J95 | RNA-dependent-RNA-polymerase | Cc1nc(N=Nc2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O | 602.408 | 0.53842 | 304.87 | 9 | 39 | 1 | 17 | 0.087174 |
4o4r | 2.4 | 2,014 | 20V | B | 602 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | Q80J95 | RNA-dependent-RNA-polymerase | Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O | 602.408 | 0.53842 | 304.87 | 9 | 39 | 1 | 17 | 0.087174 |
4o4r | 2.4 | 2,014 | 20V | C | 602 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | Q80J95 | RNA-dependent-RNA-polymerase | Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O | 602.408 | 0.53842 | 304.87 | 9 | 39 | 1 | 17 | 0.087174 |
4o4r | 2.4 | 2,014 | 20V | C | 601 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | Q80J95 | RNA-dependent-RNA-polymerase | Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O | 602.408 | 0.53842 | 304.87 | 9 | 39 | 1 | 17 | 0.087174 |
4o55 | 2.24 | 2,014 | LF9 | A | 301 | ic50 | = | 5.03 | uM | -5.298432 | MOAD | ic50=5.03uM | P12497 | Integrase | Cc1nc(-c2nc3cc(Cl)ccc3[nH]2)c(C)c(-c2ccccc2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 462.957 | 5.16824 | 90.93 | 5 | 33 | 1 | 5 | 0.441541 |
4o61 | 1.9 | 2,014 | CIT | A | 302 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q6P6C2 | RNA demethylase ALKBH5 | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
4o61 | 1.9 | 2,014 | CIT | B | 302 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | Q6P6C2 | RNA demethylase ALKBH5 | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
4o6e | 1.95 | 2,014 | 2SH | A | 401 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P28482 | Mitogen-activated protein kinase 1 | O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1 | 449.914 | 2.6613 | 99.61 | 5 | 31 | 3 | 6 | 0.648642 |
4o6f | 2.822 | 2,014 | SAH | A | 504 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | Q9NRG4,P03372 | N-lysine methyltransferase SMYD2,Estrogen receptor | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4o70 | 1.55 | 2,014 | 1QK | A | 201 | ic50 | = | 19 | uM | -4.721246 | MOAD | ic50=19.0uM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | 396.495 | 2.2785 | 92.63 | 7 | 29 | 2 | 7 | 0.47017 |
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