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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4q0a | 1.9 | 2,014 | 4OA | C | 501 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q9PTN2 | Vitamin D3 receptor A | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 375.573 | 4.1724 | 60.36 | 4 | 27 | 1 | 3 | 0.801973 |
4q0a | 1.9 | 2,014 | 4OA | C | 502 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q9PTN2,Q15596 | Vitamin D3 receptor A,Nuclear receptor coactivator 2 | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 375.573 | 4.1724 | 60.36 | 4 | 27 | 1 | 3 | 0.801973 |
4q0k | 1.34 | 2,014 | GA3 | A | 201 | kd | = | 13.4 | uM | -4.872895 | MOAD | Kd=13.4uM | G7J032 | PHYTOHORMONE BINDING PROTEIN MTPHBP | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 345.371 | -0.3076 | 106.89 | 1 | 25 | 2 | 6 | 0.498778 |
4q0l | 2.0 | 2,015 | V14 | A | 302 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
4q0l | 2.0 | 2,015 | V14 | B | 302 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
4q0l | 2.0 | 2,015 | V14 | C | 302 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | O43570,O43570 | Carbonic anhydrase 12,Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
4q0l | 2.0 | 2,015 | V14 | D | 302 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
4q15 | 2.35 | 2,016 | HFG | A | 803 | ic50 | = | 275 | nM | -6.560667 | MOAD | ic50=275.0nM | Q8I5R7,Q8I5R7 | Proline--tRNA ligase,Proline--tRNA ligase | O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O | 415.695 | 0.8583 | 88.8 | 4 | 24 | 2 | 5 | 0.775008 |
4q15 | 2.35 | 2,016 | HFG | B | 803 | ic50 | = | 275 | nM | -6.560667 | MOAD | ic50=275.0nM | Q8I5R7,Q8I5R7 | Proline--tRNA ligase,Proline--tRNA ligase | O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O | 415.695 | 0.8583 | 88.8 | 4 | 24 | 2 | 5 | 0.775008 |
4q18 | 2.0 | 2,014 | 2XJ | A | 302 | ki | = | 735 | nM | -6.133713 | MOAD | Ki=735.0nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1 | 475.64 | 4.1676 | 129.4 | 10 | 32 | 3 | 10 | 0.292071 |
4q18 | 2.0 | 2,014 | 2XJ | A | 301 | ki | = | 735 | nM | -6.133713 | MOAD | Ki=735.0nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1 | 475.64 | 4.1676 | 129.4 | 10 | 32 | 3 | 10 | 0.292071 |
4q18 | 2.0 | 2,014 | 2XJ | B | 402 | ki | = | 735 | nM | -6.133713 | MOAD | Ki=735.0nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1 | 475.64 | 4.1676 | 129.4 | 10 | 32 | 3 | 10 | 0.292071 |
4q18 | 2.0 | 2,014 | 2XJ | B | 403 | ki | = | 735 | nM | -6.133713 | MOAD | Ki=735.0nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1 | 475.64 | 4.1676 | 129.4 | 10 | 32 | 3 | 10 | 0.292071 |
4q19 | 2.09 | 2,014 | 2XL | A | 301 | ki | = | 8.9 | nM | -8.05061 | MOAD | Ki=8.9nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1 | 403.533 | 3.7235 | 120.17 | 7 | 27 | 3 | 9 | 0.403102 |
4q19 | 2.09 | 2,014 | 2XL | B | 301 | ki | = | 8.9 | nM | -8.05061 | MOAD | Ki=8.9nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1 | 403.533 | 3.7235 | 120.17 | 7 | 27 | 3 | 9 | 0.403102 |
4q1a | 1.9 | 2,015 | 2XZ | A | 301 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1 | 447.586 | 3.389 | 129.4 | 10 | 30 | 3 | 10 | 0.316133 |
4q1a | 1.9 | 2,015 | 2XZ | B | 301 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1 | 447.586 | 3.389 | 129.4 | 10 | 30 | 3 | 10 | 0.316133 |
4q1b | 2.15 | 2,015 | 2Y0 | A | 301 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 | 494.668 | 2.9373 | 146.11 | 11 | 32 | 3 | 10 | 0.207883 |
4q1b | 2.15 | 2,015 | 2Y0 | B | 301 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 | 494.668 | 2.9373 | 146.11 | 11 | 32 | 3 | 10 | 0.207883 |
4q1c | 2.0 | 2,014 | 2XM | A | 301 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OCCO)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1 | 477.612 | 2.7515 | 149.63 | 12 | 32 | 4 | 11 | 0.226409 |
4q1c | 2.0 | 2,014 | 2XM | B | 301 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OCCO)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1 | 477.612 | 2.7515 | 149.63 | 12 | 32 | 4 | 11 | 0.226409 |
4q1d | 2.0 | 2,015 | 2Y1 | A | 301 | ki | = | 16.6 | nM | -7.779892 | MOAD | Ki=16.6nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1 | 463.604 | 4.9272 | 109.17 | 10 | 31 | 2 | 9 | 0.321802 |
4q1d | 2.0 | 2,015 | 2Y1 | B | 301 | ki | = | 16.6 | nM | -7.779892 | MOAD | Ki=16.6nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1 | 463.604 | 4.9272 | 109.17 | 10 | 31 | 2 | 9 | 0.321802 |
4q1e | 1.85 | 2,014 | 2Y8 | A | 301 | ki | = | 6.8 | nM | -8.167491 | MOAD | Ki=6.8nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 435.55 | 4.28312 | 109.17 | 8 | 29 | 2 | 9 | 0.398464 |
4q1e | 1.85 | 2,014 | 2Y7 | A | 302 | ki | = | 6.8 | nM | -8.167491 | MOAD | Ki=6.8nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 435.55 | 4.28312 | 109.17 | 8 | 29 | 2 | 9 | 0.398464 |
4q1e | 1.85 | 2,014 | 2Y7 | B | 302 | ki | = | 6.8 | nM | -8.167491 | MOAD | Ki=6.8nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 435.55 | 4.28312 | 109.17 | 8 | 29 | 2 | 9 | 0.398464 |
4q1e | 1.85 | 2,014 | 2Y8 | B | 301 | ki | = | 6.8 | nM | -8.167491 | MOAD | Ki=6.8nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF | 435.55 | 4.28312 | 109.17 | 8 | 29 | 2 | 9 | 0.398464 |
4q1f | 2.1 | 2,014 | 2XN | A | 302 | ki | = | 9.2 | nM | -8.036212 | MOAD | Ki=9.2nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O | 510.667 | 2.86282 | 155.34 | 10 | 33 | 3 | 11 | 0.210493 |
4q1f | 2.1 | 2,014 | 2XN | B | 302 | ki | = | 9.2 | nM | -8.036212 | MOAD | Ki=9.2nM | P27707 | Deoxycytidine kinase | COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O | 510.667 | 2.86282 | 155.34 | 10 | 33 | 3 | 11 | 0.210493 |
4q1n | 2.09 | 2,014 | 2Y9 | A | 404 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P00797 | Renin | CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1C[NH2+]C[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O | 475.654 | 1.4381 | 108.37 | 11 | 34 | 3 | 5 | 0.448831 |
4q1n | 2.09 | 2,014 | 2Y9 | B | 404 | ic50 | = | 0.2 | nM | -9.69897 | MOAD | ic50=0.2nM | P00797 | Renin | CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1C[NH2+]C[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O | 475.654 | 1.4381 | 108.37 | 11 | 34 | 3 | 5 | 0.448831 |
4q1w | 1.85 | 2,015 | 017 | A | 104 | ki | = | 2 | pM | -11.69897 | MOAD | Ki=2.0pM | P04585,P04585 | ASPARTYL PROTEASE,ASPARTYL 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 |
4q1x | 1.9 | 2,015 | 017 | A | 101 | ki | = | 7 | pM | -11.154902 | MOAD | Ki=7.0pM | P04585,P04585 | ASPARTYL PROTEASE,ASPARTYL 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 |
4q1y | 1.5 | 2,015 | 017 | A | 106 | ki | = | 45 | pM | -10.346787 | MOAD | Ki=45.0pM | P04585,P04585 | aspartyl protease,aspartyl 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 |
4q23 | 1.98 | 2,015 | 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 |
4q3t | 2.142 | 2,014 | HAR | A | 405 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCCC[C@H]([NH3+])C(=O)[O-] | 191.211 | -5.1895 | 137.65 | 5 | 13 | 5 | 3 | 0.12791 |
4q3t | 2.142 | 2,014 | HAR | B | 405 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCCC[C@H]([NH3+])C(=O)[O-] | 191.211 | -5.1895 | 137.65 | 5 | 13 | 5 | 3 | 0.12791 |
4q3t | 2.142 | 2,014 | HAR | C | 405 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCCC[C@H]([NH3+])C(=O)[O-] | 191.211 | -5.1895 | 137.65 | 5 | 13 | 5 | 3 | 0.12791 |
4q3t | 2.142 | 2,014 | HAR | D | 401 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCCC[C@H]([NH3+])C(=O)[O-] | 191.211 | -5.1895 | 137.65 | 5 | 13 | 5 | 3 | 0.12791 |
4q3u | 2.5 | 2,014 | NNH | A | 405 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
4q3u | 2.5 | 2,014 | NNH | B | 405 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
4q3u | 2.5 | 2,014 | NNH | C | 405 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
4q3u | 2.5 | 2,014 | NNH | D | 403 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | Q6WVP6 | Arginase | [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] | 177.184 | -5.5796 | 137.65 | 4 | 12 | 5 | 3 | 0.165488 |
4q4e | 1.9 | 2,015 | BB2 | A | 902 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P04825 | Aminopeptidase N | 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 |
4q4o | 1.35 | 2,014 | 2YM | A | 406 | kd | = | 34.3 | nM | -7.464706 | MOAD | Kd=34.3nM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc(=O)c2cc3nc(NCC[NH+]4CCCCC4)[nH]c3cc2[nH]1 | 328.4 | -0.1377 | 116.92 | 4 | 24 | 5 | 5 | 0.457027 |
4q4p | 1.539 | 2,014 | 2YO | A | 405 | kd | = | 407.4 | nM | -6.389979 | MOAD | Kd=407.4nM | P28720 | Queuine tRNA-ribosyltransferase | O=c1nc[nH]c2cc3[nH]c(NCC[NH+]4CCCCC4)nc3cc12 | 313.385 | 0.2801 | 90.9 | 4 | 23 | 4 | 4 | 0.556764 |
4q4q | 1.41 | 2,014 | SAQ | A | 406 | kd | = | 1,638.9 | nM | -5.785448 | MOAD | Kd=1638.9nM | P28720 | Queuine tRNA-ribosyltransferase | O=c1[nH]cnc2cc3nc(NCc4cccs4)[nH]c3cc12 | 297.343 | 2.473 | 86.46 | 3 | 21 | 3 | 5 | 0.541971 |
4q4r | 1.448 | 2,014 | SQO | A | 405 | kd | = | 369.2 | nM | -6.432738 | MOAD | Kd=369.2nM | P28720 | Queuine tRNA-ribosyltransferase | O=c1[nH]cnc2cc3nc(NCC[NH+]4CCOCC4)[nH]c3cc12 | 315.357 | -0.8736 | 100.13 | 4 | 23 | 4 | 5 | 0.501282 |
4q50 | 3.07 | 2,015 | OHT | A | 1000 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q50 | 3.07 | 2,015 | OHT | B | 601 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q50 | 3.07 | 2,015 | OHT | C | 1000 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q50 | 3.07 | 2,015 | OHT | D | 1000 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q50 | 3.07 | 2,015 | OHT | E | 1000 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q50 | 3.07 | 2,015 | OHT | F | 1000 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q50 | 3.07 | 2,015 | OHT | G | 1000 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q50 | 3.07 | 2,015 | OHT | H | 601 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | Estrogen receptor | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
4q5v | 2.52 | 2,014 | 2ZE | A | 1301 | ic50 | = | 4,300 | nM | -5.366532 | BindingDB | IC50=4300nM,EC50=2000nM | P09884 | DNA polymerase alpha catalytic subunit | C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO | 338.488 | 2.0858 | 80.92 | 2 | 24 | 4 | 4 | 0.6214 |
4q5v | 2.52 | 2,014 | 2ZE | E | 1301 | ic50 | = | 4,300 | nM | -5.366532 | BindingDB | IC50=4300nM,EC50=2000nM | P09884 | DNA polymerase alpha catalytic subunit | C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO | 338.488 | 2.0858 | 80.92 | 2 | 24 | 4 | 4 | 0.6214 |
4q6d | 1.12 | 2,014 | WW3 | A | 304 | kd | = | 0.0435 | uM | -7.361511 | MOAD | Kd=0.0435uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(/N=N/N2CCCCCC2)cc1 | 282.369 | 2.2087 | 88.12 | 3 | 19 | 1 | 4 | 0.861923 |
4q6e | 1.12 | 2,014 | KR5 | A | 305 | kd | = | 0.667 | uM | -6.175874 | MOAD | Kd=0.667uM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1 | 322.39 | 1.28974 | 107.08 | 5 | 22 | 2 | 6 | 0.862269 |
4q6r | 2.4 | 2,014 | 30J | A | 903 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | O95470,O95470 | Sphingosine-1-phosphate lyase 1,Sphingosine-1-phosphate lyase 1 | C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1 | 454.965 | 4.85578 | 68.94 | 4 | 33 | 0 | 6 | 0.438488 |
4q6r | 2.4 | 2,014 | 30J | B | 602 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | O95470,O95470 | Sphingosine-1-phosphate lyase 1,Sphingosine-1-phosphate lyase 1 | C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1 | 454.965 | 4.85578 | 68.94 | 4 | 33 | 0 | 6 | 0.438488 |
4q7p | 1.65 | 2,015 | 3MH | A | 302 | ki | = | 48 | uM | -4.318759 | MOAD | Ki=48.0uM | P00918 | Carbonic anhydrase 2 | Cc1cccn(O)c1=S | 141.195 | 1.76331 | 25.16 | 0 | 9 | 1 | 3 | 0.439678 |
4q7s | 1.8 | 2,015 | 2YU | A | 302 | ki | = | 38 | uM | -4.420216 | MOAD | Ki=38.0uM | P00918 | Carbonic anhydrase 2 | Cc1ccn(O)c(=S)c1 | 141.195 | 1.76331 | 25.16 | 0 | 9 | 1 | 3 | 0.439678 |
4q7v | 1.6 | 2,015 | 5MH | A | 302 | ki | = | 260 | uM | -3.585027 | MOAD | Ki=260.0uM | P00918 | Carbonic anhydrase 2 | Cc1ccc(=S)n(O)c1 | 141.195 | 1.76331 | 25.16 | 0 | 9 | 1 | 3 | 0.439678 |
4q7w | 1.45 | 2,015 | 6MH | A | 302 | ki | = | 2,300 | uM | -2.638272 | MOAD | Ki=2300.0uM | P00918 | Carbonic anhydrase 2 | Cc1cccc(=S)n1O | 141.195 | 1.76331 | 25.16 | 0 | 9 | 1 | 3 | 0.439678 |
4q81 | 1.55 | 2,015 | 7MH | A | 303 | ki | = | 950 | uM | -3.022276 | MOAD | Ki=950.0uM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)n(O)c(=S)c1 | 155.222 | 2.07173 | 25.16 | 0 | 10 | 1 | 3 | 0.458055 |
4q83 | 1.55 | 2,015 | 3FH | A | 302 | ki | = | 64 | uM | -4.19382 | MOAD | Ki=64.0uM | P00918 | Carbonic anhydrase 2 | On1cccc(C(F)(F)F)c1=S | 195.165 | 2.47369 | 25.16 | 0 | 12 | 1 | 3 | 0.507809 |
4q87 | 1.55 | 2,015 | 4FH | A | 303 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P00918 | Carbonic anhydrase 2 | On1ccc(C(F)(F)F)cc1=S | 195.165 | 2.47369 | 25.16 | 0 | 12 | 1 | 3 | 0.507809 |
4q8t | 1.4 | 2,015 | 2YV | A | 402 | ki | = | 10 | nM | -8 | BindingDB | Ki=10nM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc2cc3nc(NCCc4ccccc4)[nH]c3cc2c(=O)[nH]1 | 320.356 | 2.0362 | 112.48 | 4 | 24 | 4 | 5 | 0.459472 |
4q8x | 1.55 | 2,015 | 7FH | A | 304 | ki | = | 270 | uM | -3.568636 | MOAD | Ki=270.0uM | P00918 | Carbonic anhydrase 2 | On1cc(C(F)(F)F)ccc1=S | 195.165 | 2.47369 | 25.16 | 0 | 12 | 1 | 3 | 0.507809 |
4q8y | 1.45 | 2,015 | HQT | A | 303 | ki | = | 2,300 | uM | -2.638272 | MOAD | Ki=2300.0uM | P00918 | Carbonic anhydrase 2 | On1ccc2ccccc2c1=S | 177.228 | 2.60809 | 25.16 | 0 | 12 | 1 | 3 | 0.493984 |
4q90 | 1.54 | 2,015 | 4H2 | A | 302 | ki | = | 7 | mM | -2.154902 | MOAD | Ki=7.0mM | P00918 | Carbonic anhydrase 2 | Cc1cc[nH]c(=S)c1 | 125.196 | 2.05261 | 15.79 | 0 | 8 | 1 | 1 | 0.524579 |
4q99 | 1.5 | 2,015 | HT4 | A | 302 | ki | = | 0.52 | uM | -6.283997 | MOAD | Ki=0.52uM | P00918 | Carbonic anhydrase 2 | Cc1ccc(O)c([S-])c1 | 139.199 | 1.60642 | 20.23 | 0 | 9 | 1 | 2 | 0.550879 |
4q9m | 2.06 | 2,014 | 2ZW | A | 301 | kd | = | 66 | nM | -7.180456 | MOAD | Kd=66.0nM | Q8DRB3 | Isoprenyl transferase | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1 | 354.837 | 5.67912 | 55.13 | 4 | 25 | 1 | 3 | 0.655378 |
4q9m | 2.06 | 2,014 | 2ZW | B | 301 | kd | = | 66 | nM | -7.180456 | MOAD | Kd=66.0nM | Q8DRB3 | Isoprenyl transferase | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1 | 354.837 | 5.67912 | 55.13 | 4 | 25 | 1 | 3 | 0.655378 |
4q9n | 1.795 | 2,014 | 0WE | A | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9n | 1.795 | 2,014 | 0WE | B | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9n | 1.795 | 2,014 | 0WE | C | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9n | 1.795 | 2,014 | 0WE | D | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9n | 1.795 | 2,014 | 0WE | E | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9n | 1.795 | 2,014 | 0WE | F | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9n | 1.795 | 2,014 | 0WE | G | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9n | 1.795 | 2,014 | 0WE | H | 302 | ic50 | = | 0.95 | uM | -6.022276 | MOAD | ic50=0.95uM | T1TQB5,T1TQB5 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4q9o | 2.2 | 2,014 | 2ZW | A | 301 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q8DRB3 | Isoprenyl transferase | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1 | 354.837 | 5.67912 | 55.13 | 4 | 25 | 1 | 3 | 0.655378 |
4q9o | 2.2 | 2,014 | 2ZW | B | 301 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | Q8DRB3 | Isoprenyl transferase | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1 | 354.837 | 5.67912 | 55.13 | 4 | 25 | 1 | 3 | 0.655378 |
4q9s | 2.07 | 2,014 | 30G | A | 701 | ic50 | = | 156 | uM | -3.806875 | MOAD | ic50=156.0uM | Q05397 | Focal adhesion kinase 1 | O=C1CN2C(=NN1)COc1ccccc12 | 203.201 | 0.3287 | 53.93 | 0 | 15 | 1 | 4 | 0.660664 |
4q9y | 1.55 | 2,015 | M3T | A | 302 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | P00918 | Carbonic anhydrase 2 | Cc1cccc([S-])c1 | 123.2 | 1.90082 | 0 | 0 | 8 | 0 | 1 | 0.4747 |
4q9z | 2.6 | 2,014 | PZW | A | 801 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | Q04759 | HUMAN PROTEIN KINASE C THETA | Cc1cc2c(cc1NC1C[NH2+]C1)N1C(=NNC(=O)[C@H]1C)CO2 | 302.358 | -0.61688 | 82.57 | 2 | 22 | 3 | 5 | 0.680104 |
4q9z | 2.6 | 2,014 | PZW | B | 801 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | Q04759,Q04759 | HUMAN PROTEIN KINASE C THETA,HUMAN PROTEIN KINASE C THETA | Cc1cc2c(cc1NC1C[NH2+]C1)N1C(=NNC(=O)[C@H]1C)CO2 | 302.358 | -0.61688 | 82.57 | 2 | 22 | 3 | 5 | 0.680104 |
4qa0 | 2.242 | 2,014 | SHH | A | 404 | kd | = | 1,200 | nM | -5.920819 | BindingDB | IC50=243nM,Ki=480nM,Kd=1.2e+3nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4qa0 | 2.242 | 2,014 | SHH | B | 404 | kd | = | 1,200 | nM | -5.920819 | BindingDB | IC50=243nM,Ki=480nM,Kd=1.2e+3nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4qa2 | 2.377 | 2,014 | SHH | A | 404 | kd | = | 1,200 | nM | -5.920819 | BindingDB | IC50=243nM,Ki=480nM,Kd=1.2e+3nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4qa2 | 2.377 | 2,014 | SHH | B | 404 | kd | = | 1,200 | nM | -5.920819 | BindingDB | IC50=243nM,Ki=480nM,Kd=1.2e+3nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4qa3 | 2.876 | 2,014 | TSN | A | 501 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
4qa3 | 2.876 | 2,014 | TSN | B | 404 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
4qac | 2.1 | 2,014 | KK3 | A | 304 | kd | = | 0.0004 | uM | -9.39794 | MOAD | Kd=0.0004uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1 | 336.361 | 3.9809 | 55.04 | 2 | 24 | 1 | 4 | 0.901122 |
4qac | 2.1 | 2,014 | KK3 | B | 303 | kd | = | 0.0004 | uM | -9.39794 | MOAD | Kd=0.0004uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1 | 336.361 | 3.9809 | 55.04 | 2 | 24 | 1 | 4 | 0.901122 |
4qac | 2.1 | 2,014 | KK3 | C | 301 | kd | = | 0.0004 | uM | -9.39794 | MOAD | Kd=0.0004uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1 | 336.361 | 3.9809 | 55.04 | 2 | 24 | 1 | 4 | 0.901122 |
4qac | 2.1 | 2,014 | KK3 | D | 304 | kd | = | 0.0004 | uM | -9.39794 | MOAD | Kd=0.0004uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1 | 336.361 | 3.9809 | 55.04 | 2 | 24 | 1 | 4 | 0.901122 |
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