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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4qo7 | 2.14 | 2,014 | 36V | D | 802 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1C[C@H](c2ccccc2)CC(=O)[C@@H]1Sc1ccccc1[N+](=O)[O-] | 341.388 | 3.7713 | 77.28 | 4 | 24 | 0 | 5 | 0.480451 |
4qo8 | 2.001 | 2,014 | 36U | A | 804 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1C[C@H](c2c(Cl)cccc2Cl)CC([O-])=C1Sc1ccccc1Cl | 398.718 | 5.4575 | 40.13 | 3 | 24 | 0 | 3 | 0.689202 |
4qo8 | 2.001 | 2,014 | 36U | C | 804 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1C[C@H](c2c(Cl)cccc2Cl)CC([O-])=C1Sc1ccccc1Cl | 398.718 | 5.4575 | 40.13 | 3 | 24 | 0 | 3 | 0.689202 |
4qo8 | 2.001 | 2,014 | 36U | D | 803 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1C[C@H](c2c(Cl)cccc2Cl)CC([O-])=C1Sc1ccccc1Cl | 398.718 | 5.4575 | 40.13 | 3 | 24 | 0 | 3 | 0.689202 |
4qo9 | 2.2 | 2,015 | 627 | A | 404 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | Q9Y6E0 | SERINE/THREONINE-PROTEIN KINASE 24 | CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 | 475.573 | 1.2266 | 95 | 6 | 35 | 3 | 5 | 0.498604 |
4qo9 | 2.2 | 2,015 | 627 | B | 404 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | Q9Y6E0,Q9Y6E0 | SERINE/THREONINE-PROTEIN KINASE 24,SERINE/THREONINE-PROTEIN KINASE 24 | CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 | 475.573 | 1.2266 | 95 | 6 | 35 | 3 | 5 | 0.498604 |
4qoc | 1.7 | 2,015 | 35T | A | 201 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O | 592.565 | 4.4011 | 97.82 | 9 | 39 | 0 | 5 | 0.430197 |
4qoc | 1.7 | 2,015 | 35T | C | 201 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q00987,Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O | 592.565 | 4.4011 | 97.82 | 9 | 39 | 0 | 5 | 0.430197 |
4qoc | 1.7 | 2,015 | 35T | E | 201 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O | 592.565 | 4.4011 | 97.82 | 9 | 39 | 0 | 5 | 0.430197 |
4qoc | 1.7 | 2,015 | 35T | G | 201 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q00987,Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O | 592.565 | 4.4011 | 97.82 | 9 | 39 | 0 | 5 | 0.430197 |
4qoc | 1.7 | 2,015 | 35T | I | 201 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O | 592.565 | 4.4011 | 97.82 | 9 | 39 | 0 | 5 | 0.430197 |
4qoc | 1.7 | 2,015 | 35T | K | 201 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O | 592.565 | 4.4011 | 97.82 | 9 | 39 | 0 | 5 | 0.430197 |
4qog | 1.4 | 2,015 | ML1 | A | 302 | ki | = | 57 | nM | -7.244125 | BindingDB | IC50=11300nM,Ki=57nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
4qog | 1.4 | 2,015 | ML1 | B | 302 | ki | = | 57 | nM | -7.244125 | BindingDB | IC50=11300nM,Ki=57nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
4qoh | 1.6 | 2,015 | STL | A | 302 | kd | = | 54 | nM | -7.267606 | BindingDB | IC50=960nM,Ki=88nM,Kd=54nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
4qoh | 1.6 | 2,015 | STL | B | 302 | kd | = | 54 | nM | -7.267606 | BindingDB | IC50=960nM,Ki=88nM,Kd=54nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
4qoi | 1.55 | 2,015 | ML1 | A | 303 | ki | = | 57 | nM | -7.244125 | BindingDB | IC50=11300nM,Ki=57nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
4qoi | 1.55 | 2,015 | ML1 | B | 303 | ki | = | 57 | nM | -7.244125 | BindingDB | IC50=11300nM,Ki=57nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
4qoj | 1.85 | 2,015 | STL | A | 302 | kd | = | 54 | nM | -7.267606 | BindingDB | IC50=960nM,Ki=88nM,Kd=54nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
4qoj | 1.85 | 2,015 | STL | B | 302 | kd | = | 54 | nM | -7.267606 | BindingDB | IC50=960nM,Ki=88nM,Kd=54nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
4qp2 | 2.23 | 2,015 | 36R | A | 401 | kd | = | 940 | uM | -3.026872 | MOAD | Kd=940.0uM | P28482 | Mitogen-activated protein kinase 1 | Nc1nc2cc(Cl)ccc2o1 | 168.583 | 2.0634 | 52.05 | 0 | 11 | 1 | 3 | 0.655289 |
4qp6 | 3.1 | 2,015 | 36N | A | 401 | kd | = | 343,000 | nM | -3.464706 | BindingDB | Kd=343000nM | P28482 | Mitogen-activated protein kinase 1 | c1cnc2[nH]ccc2n1 | 119.127 | 0.9579 | 41.57 | 0 | 9 | 1 | 2 | 0.560736 |
4qp6 | 3.1 | 2,015 | 36N | B | 401 | kd | = | 343,000 | nM | -3.464706 | BindingDB | Kd=343000nM | P28482 | Mitogen-activated protein kinase 1 | c1cnc2[nH]ccc2n1 | 119.127 | 0.9579 | 41.57 | 0 | 9 | 1 | 2 | 0.560736 |
4qp7 | 2.249 | 2,015 | 363 | A | 401 | ic50 | = | 5.9 | uM | -5.229148 | MOAD | ic50=5.9uM | P28482 | Mitogen-activated protein kinase 1 | c1cc2nc(-c3cn[nH]c3)cnc2[nH]1 | 185.19 | 1.348 | 70.25 | 1 | 14 | 2 | 3 | 0.600723 |
4qp7 | 2.249 | 2,015 | 363 | B | 401 | ic50 | = | 5.9 | uM | -5.229148 | MOAD | ic50=5.9uM | P28482 | Mitogen-activated protein kinase 1 | c1cc2nc(-c3cn[nH]c3)cnc2[nH]1 | 185.19 | 1.348 | 70.25 | 1 | 14 | 2 | 3 | 0.600723 |
4qp8 | 2.446 | 2,015 | 362 | A | 401 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | P28482 | Mitogen-activated protein kinase 1 | c1cncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)c1 | 262.276 | 2.41 | 83.14 | 2 | 20 | 2 | 4 | 0.580764 |
4qp8 | 2.446 | 2,015 | 362 | B | 401 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | P28482 | Mitogen-activated protein kinase 1 | c1cncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)c1 | 262.276 | 2.41 | 83.14 | 2 | 20 | 2 | 4 | 0.580764 |
4qp9 | 2.001 | 2,015 | 35X | A | 401 | ic50 | = | 0.071 | uM | -7.148742 | MOAD | ic50=0.071uM | P28482 | Mitogen-activated protein kinase 1 | CCCn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1 | 304.357 | 3.2934 | 72.28 | 4 | 23 | 1 | 5 | 0.627665 |
4qpa | 2.85 | 2,015 | 35W | A | 401 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | P28482 | Mitogen-activated protein kinase 1 | c1ccc(Cn2cc(-c3c[nH]c4ncc(-c5ccncc5)nc34)cn2)cc1 | 352.401 | 3.9317 | 72.28 | 4 | 27 | 1 | 5 | 0.531803 |
4qpa | 2.85 | 2,015 | 35W | B | 401 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | P28482,P28482 | Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 1 | c1ccc(Cn2cc(-c3c[nH]c4ncc(-c5ccncc5)nc34)cn2)cc1 | 352.401 | 3.9317 | 72.28 | 4 | 27 | 1 | 5 | 0.531803 |
4qpl | 1.9 | 2,014 | V3L | A | 201 | kd | = | 39 | nM | -7.408935 | MOAD | Kd=39.0nM | Q9CZW6 | E3 ubiquitin-protein ligase RNF146 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 555.286 | -5.8107 | 302.84 | 9 | 36 | 4 | 19 | 0.209321 |
4qpl | 1.9 | 2,014 | V3L | C | 201 | kd | = | 39 | nM | -7.408935 | MOAD | Kd=39.0nM | Q9CZW6 | E3 ubiquitin-protein ligase RNF146 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 555.286 | -5.8107 | 302.84 | 9 | 36 | 4 | 19 | 0.209321 |
4qqe | 1.8 | 2,014 | 37F | A | 401 | kd | = | 50 | nM | -7.30103 | BindingDB | Kd=50nM | P61964 | WD repeat-containing protein 5 | C[NH+]1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 | 508.524 | 3.1959 | 82.53 | 4 | 37 | 3 | 4 | 0.395627 |
4qqn | 2.08 | 2,014 | 3BQ | A | 601 | ic50 | = | 291 | nM | -6.536107 | BindingDB | IC50=291nM | O60678 | PRMT3 protein | [NH3+]CC1(CCNC(=O)Nc2ccc3cnccc3c2)CCCCC1 | 327.452 | 2.9388 | 81.66 | 5 | 24 | 3 | 2 | 0.788921 |
4qr3 | 1.374 | 2,015 | BNJ | A | 201 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | O60885 | Bromodomain-containing protein 4 | O=c1[nH]c(-c2cccc(S(=O)(=O)NC3CCCC3)c2)cs1 | 324.427 | 2.3243 | 79.03 | 4 | 21 | 2 | 4 | 0.905677 |
4qr4 | 1.28 | 2,015 | BNK | A | 201 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | O60885 | Bromodomain-containing protein 4 | O=c1[nH]c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2)cs1 | 358.872 | 2.9777 | 79.03 | 4 | 22 | 2 | 4 | 0.881343 |
4qr5 | 1.41 | 2,015 | BNM | A | 201 | ic50 | = | 0.06 | uM | -7.221849 | MOAD | ic50=0.06uM | O60885 | Bromodomain-containing protein 4 | O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)C1CC1 | 407.517 | 2.6728 | 108.13 | 6 | 27 | 3 | 5 | 0.683979 |
4qrc | 1.901 | 2,014 | 0LI | A | 802 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | P22455 | Fibroblast growth factor receptor 4 | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 533.578 | 3.03892 | 66.97 | 4 | 39 | 2 | 5 | 0.396158 |
4qrf | 1.8 | 2,014 | QAP | A | 201 | ec50 | = | 8,600 | nM | -5.065502 | BindingDB | EC50=8600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 | 284.311 | 2.8969 | 66.76 | 5 | 21 | 2 | 4 | 0.503108 |
4qrf | 1.8 | 2,014 | QAP | B | 201 | ec50 | = | 8,600 | nM | -5.065502 | BindingDB | EC50=8600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 | 284.311 | 2.8969 | 66.76 | 5 | 21 | 2 | 4 | 0.503108 |
4qrh | 1.65 | 2,015 | 0O2 | B | 303 | ki | = | 7 | uM | -5.154902 | MOAD | Ki=7.0uM | A0A0J9X1Z9,A0A0J9X1Z9 | Guanylate kinase,Guanylate kinase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 676.083 | -6.5257 | 411.97 | 12 | 40 | 3 | 24 | 0.175839 |
4qrh | 1.65 | 2,015 | 0O2 | C | 304 | ki | = | 7 | uM | -5.154902 | MOAD | Ki=7.0uM | A0A0J9X1Z9,A0A0J9X1Z9 | Guanylate kinase,Guanylate kinase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 676.083 | -6.5257 | 411.97 | 12 | 40 | 3 | 24 | 0.175839 |
4qrh | 1.65 | 2,015 | 0O2 | D | 306 | ki | = | 7 | uM | -5.154902 | MOAD | Ki=7.0uM | A0A0J9X1Z9,A0A0J9X1Z9 | Guanylate kinase,Guanylate kinase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 676.083 | -6.5257 | 411.97 | 12 | 40 | 3 | 24 | 0.175839 |
4qs7 | 2.001 | 2,015 | BGC | A | 501 | kd | = | 89 | uM | -4.05061 | MOAD | Kd=89.0uM | Q42525 | Hexokinase-1 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4qs9 | 2.103 | 2,015 | BGC | A | 501 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q42525 | Hexokinase-1 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4qsa | 1.501 | 2,015 | EWW | A | 302 | kd | = | 40 | nM | -7.39794 | MOAD | Kd=40.0nM | P00918 | Carbonic anhydrase 2 | Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 | 373.843 | 1.35412 | 122.98 | 5 | 23 | 2 | 6 | 0.463002 |
4qsb | 1.4 | 2,015 | EWY | A | 302 | kd | = | 1,300 | nM | -5.886057 | MOAD | Kd=1300.0nM | P00918 | Carbonic anhydrase 2 | Cc1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1 | 339.398 | 0.70072 | 122.98 | 5 | 22 | 2 | 6 | 0.469462 |
4qsi | 1.95 | 2,015 | EWZ | A | 305 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | P00918 | Carbonic anhydrase 2 | CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1 | 415.924 | 2.3432 | 122.98 | 5 | 26 | 2 | 6 | 0.438565 |
4qsj | 1.7 | 2,015 | EWW | A | 302 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | Q8N1Q1 | Carbonic anhydrase 13 | Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 | 373.843 | 1.35412 | 122.98 | 5 | 23 | 2 | 6 | 0.463002 |
4qsj | 1.7 | 2,015 | EWW | B | 302 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | Q8N1Q1 | Carbonic anhydrase 13 | Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 | 373.843 | 1.35412 | 122.98 | 5 | 23 | 2 | 6 | 0.463002 |
4qsm | 3.0 | 2,014 | 38K | A | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qsm | 3.0 | 2,014 | 38K | B | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qsm | 3.0 | 2,014 | 38K | C | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338 | L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qsm | 3.0 | 2,014 | 38K | D | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338 | L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qsm | 3.0 | 2,014 | 38K | E | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338 | L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qsm | 3.0 | 2,014 | 38K | F | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338 | L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qsm | 3.0 | 2,014 | 38K | G | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qsm | 3.0 | 2,014 | 38K | H | 501 | ic50 | = | 4,800 | nM | -5.318759 | BindingDB | IC50=4800nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 | 480.482 | 1.4635 | 169.45 | 7 | 34 | 2 | 10 | 0.394666 |
4qst | 2.05 | 2,014 | 12Q | A | 1201 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | Q6PL18 | ATPase family AAA domain-containing protein 2 | Cn1c(=O)ccc2ccccc21 | 159.188 | 1.5385 | 22 | 0 | 12 | 0 | 2 | 0.571122 |
4qt1 | 2.4 | 2,015 | 3C9 | A | 1201 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P52333 | Tyrosine-protein kinase JAK3 | CC(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1 | 380.474 | 1.5296 | 120.08 | 5 | 26 | 3 | 5 | 0.726441 |
4qt2 | 1.44 | 2,015 | RAP | A | 202 | ic50 | = | 0.48 | uM | -6.318759 | MOAD | ic50=0.48uM | Q8I4V8 | FK506-binding protein (FKBP)-type peptidyl-propyl isomerase | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C | 914.187 | 6.1806 | 195.43 | 6 | 65 | 3 | 13 | 0.155511 |
4qt3 | 1.4 | 2,015 | RAP | A | 202 | ic50 | = | 0.48 | uM | -6.318759 | MOAD | ic50=0.48uM | Q8I4V8 | FK506-binding protein (FKBP)-type peptidyl-propyl isomerase | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 914.187 | 6.1806 | 195.43 | 6 | 65 | 3 | 13 | 0.155511 |
4qta | 1.45 | 2,014 | 38Z | A | 411 | kd | = | 0.233 | uM | -6.632644 | MOAD | Kd=0.233uM | P28482 | Mitogen-activated protein kinase 1 | O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 588.696 | 2.274 | 124.44 | 7 | 44 | 3 | 7 | 0.266546 |
4qtb | 1.4 | 2,014 | 38Z | A | 418 | kd | = | 0.213 | uM | -6.67162 | MOAD | Kd=0.213uM | P27361 | Mitogen-activated protein kinase 3 | O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 588.696 | 2.274 | 124.44 | 7 | 44 | 3 | 7 | 0.266546 |
4qtb | 1.4 | 2,014 | 38Z | B | 412 | kd | = | 0.213 | uM | -6.67162 | MOAD | Kd=0.213uM | P27361 | Mitogen-activated protein kinase 3 | O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 588.696 | 2.274 | 124.44 | 7 | 44 | 3 | 7 | 0.266546 |
4qtc | 1.4 | 2,014 | 38Z | A | 804 | kd | = | 0.297 | uM | -6.527244 | MOAD | Kd=0.297uM | Q8TF76 | Serine/threonine-protein kinase haspin | O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)[C@@H]1CC[N@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 588.696 | 2.274 | 124.44 | 7 | 44 | 3 | 7 | 0.266546 |
4qtd | 1.5 | 2,014 | 38Z | A | 424 | ic50 | = | 1,080 | nM | -5.966576 | MOAD | ic50=1080.0nM | P45983 | Mitogen-activated protein kinase 8 | O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)[C@@H]1CC[N@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 588.696 | 2.274 | 124.44 | 7 | 44 | 3 | 7 | 0.266546 |
4qte | 1.5 | 2,014 | 390 | A | 430 | kd | = | 0.084 | uM | -7.075721 | MOAD | Kd=0.084uM | P28482 | Mitogen-activated protein kinase 1 | Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 | 500.361 | 5.43302 | 102.93 | 7 | 34 | 4 | 5 | 0.271015 |
4qtl | 1.8 | 2,015 | WWO | A | 304 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F | 424.422 | 1.1294 | 126.56 | 7 | 27 | 3 | 6 | 0.572199 |
4quo | 1.65 | 2,014 | 3DZ | A | 908 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | Q9JYV4 | Aminopeptidase N | [NH3+]Cc1cccc(C[C@H](C[P@@](=O)([O-])[C@@H]([NH3+])CCc2ccccc2)C(=O)[O-])c1 | 390.42 | -0.8237 | 135.54 | 10 | 27 | 2 | 4 | 0.512161 |
4quo | 1.65 | 2,014 | 3DZ | A | 901 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | Q9JYV4 | Aminopeptidase N | [NH3+]Cc1cccc(C[C@H](C[P@@](=O)([O-])[C@@H]([NH3+])CCc2ccccc2)C(=O)[O-])c1 | 390.42 | -0.8237 | 135.54 | 10 | 27 | 2 | 4 | 0.512161 |
4qvx | 2.1 | 2,015 | 3CQ | A | 301 | ki | < | 0.01 | nM | -11 | MOAD | Ki<0.01nM | Q07817 | Bcl-2-like protein 1 | C[NH+](C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)[O-])c(F)c1 | 669.804 | 3.578 | 111.92 | 10 | 47 | 2 | 9 | 0.172863 |
4qvx | 2.1 | 2,015 | 3CQ | B | 301 | ki | < | 0.01 | nM | -11 | MOAD | Ki<0.01nM | Q07817 | Bcl-2-like protein 1 | C[NH+](C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)[O-])c(F)c1 | 669.804 | 3.578 | 111.92 | 10 | 47 | 2 | 9 | 0.172863 |
4qx4 | 1.259 | 2,015 | 3E2 | A | 402 | ic50 | = | 0.097 | uM | -7.013228 | MOAD | ic50=0.097uM | P15121 | Aldose reductase | O=C([O-])Cn1c2ccccc2c2n[nH]c(=S)nc21 | 259.27 | 0.39199 | 86.63 | 2 | 18 | 1 | 6 | 0.672725 |
4qx4 | 1.259 | 2,015 | 3E2 | A | 403 | ic50 | = | 0.097 | uM | -7.013228 | MOAD | ic50=0.097uM | P15121 | Aldose reductase | O=C([O-])Cn1c2ccccc2c2n[nH]c(=S)nc21 | 259.27 | 0.39199 | 86.63 | 2 | 18 | 1 | 6 | 0.672725 |
4qxi | 0.867 | 2,015 | I98 | A | 402 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | P15121 | Aldose reductase | Nc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)[O-])c(F)c1 | 351.741 | 1.12 | 104.48 | 6 | 24 | 2 | 5 | 0.758778 |
4qxm | 2.196 | 2,015 | 713 | A | 302 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1 | 371.843 | 4.27074 | 46.92 | 5 | 26 | 1 | 3 | 0.727597 |
4qxm | 2.196 | 2,015 | 713 | C | 302 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1 | 371.843 | 4.27074 | 46.92 | 5 | 26 | 1 | 3 | 0.727597 |
4qxo | 1.88 | 2,014 | 1YE | A | 401 | kd | = | 3.12 | uM | -5.505845 | MOAD | Kd=3.12uM | Q86WV6 | Stimulator of interferon genes protein | Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 281.287 | 1.85544 | 70.34 | 2 | 21 | 0 | 4 | 0.672122 |
4qxq | 2.42 | 2,014 | 1YE | A | 401 | kd | = | 1.99 | uM | -5.701147 | MOAD | Kd=1.99uM | Q86WV6,Q86WV6 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 281.287 | 1.85544 | 70.34 | 2 | 21 | 0 | 4 | 0.672122 |
4qxq | 2.42 | 2,014 | 1YE | B | 401 | kd | = | 1.99 | uM | -5.701147 | MOAD | Kd=1.99uM | Q86WV6,Q86WV6 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 281.287 | 1.85544 | 70.34 | 2 | 21 | 0 | 4 | 0.672122 |
4qxr | 2.37 | 2,014 | 1YE | A | 401 | kd | = | 0.99 | uM | -6.004365 | MOAD | Kd=0.99uM | Q86WV6,Q86WV6 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 281.287 | 1.85544 | 70.34 | 2 | 21 | 0 | 4 | 0.672122 |
4qxr | 2.37 | 2,014 | 1YE | B | 401 | kd | = | 0.99 | uM | -6.004365 | MOAD | Kd=0.99uM | Q86WV6,Q86WV6 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 281.287 | 1.85544 | 70.34 | 2 | 21 | 0 | 4 | 0.672122 |
4qxs | 1.9 | 2,015 | WC1 | F | 403 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P14324 | Farnesyl pyrophosphate synthase | CC(C)[C@H](C)c1[nH]c2ccc(-c3ccccc3)cc2c1CC(P(=O)([O-])[O-])P(=O)([O-])[O-] | 447.364 | 2.2904 | 142.17 | 7 | 30 | 1 | 6 | 0.550846 |
4qxv | 1.12 | 2,015 | LU2 | A | 201 | kd | = | 70 | nM | -7.154902 | BindingDB | IC50=7000nM,Kd=70nM | P02766,P02766 | Transthyretin,Transthyretin | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
4qxv | 1.12 | 2,015 | LU2 | B | 201 | kd | = | 70 | nM | -7.154902 | BindingDB | IC50=7000nM,Kd=70nM | P02766,P02766 | Transthyretin,Transthyretin | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
4qy3 | 1.5 | 2,014 | 3G1 | A | 302 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P00918 | Carbonic anhydrase 2 | O=C([O-])c1ccccc1[S@@](=O)Cc1ccccc1 | 259.306 | 1.3579 | 57.2 | 4 | 18 | 0 | 3 | 0.832634 |
4qya | 1.7 | 2,015 | LU2 | A | 201 | kd | = | 70 | nM | -7.154902 | BindingDB | IC50=7000nM,Kd=70nM | P02766,P02766 | Transthyretin,Transthyretin | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
4qya | 1.7 | 2,015 | LU2 | B | 201 | kd | = | 70 | nM | -7.154902 | BindingDB | IC50=7000nM,Kd=70nM | P02766,P02766 | Transthyretin,Transthyretin | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
4qye | 2.05 | 2,014 | 3DL | A | 301 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | O14757 | Serine/threonine-protein kinase Chk1 | O=C([O-])c1ccc(-c2cncc(-c3cccc(O)c3)n2)cc1 | 291.286 | 1.8797 | 86.14 | 3 | 22 | 1 | 5 | 0.795875 |
4qyg | 1.75 | 2,014 | 3DW | A | 301 | ic50 | = | 0.0041 | uM | -8.387216 | MOAD | ic50=0.0041uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)[O-])cc5c4c3)cc2)CC1 | 387.443 | 0.4763 | 89.38 | 3 | 29 | 2 | 5 | 0.533702 |
4qyg | 1.75 | 2,014 | 3DW | B | 301 | ic50 | = | 0.0041 | uM | -8.387216 | MOAD | ic50=0.0041uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)[O-])cc5c4c3)cc2)CC1 | 387.443 | 0.4763 | 89.38 | 3 | 29 | 2 | 5 | 0.533702 |
4qyh | 1.9 | 2,014 | 3DX | A | 301 | ic50 | = | 0.0013 | uM | -8.886057 | MOAD | ic50=0.0013uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1 | 369.452 | 1.98448 | 73.04 | 2 | 28 | 2 | 4 | 0.566748 |
4qyh | 1.9 | 2,014 | 3DX | B | 301 | ic50 | = | 0.0013 | uM | -8.886057 | MOAD | ic50=0.0013uM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1 | 369.452 | 1.98448 | 73.04 | 2 | 28 | 2 | 4 | 0.566748 |
4qyy | 1.65 | 2,014 | 3G7 | A | 401 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | P63086 | Mitogen-activated protein kinase 1 | CC(=O)c1ccc(N2CCN(C(=O)C[N@@H+]3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1 | 485.992 | 1.4403 | 94.39 | 6 | 34 | 3 | 5 | 0.425005 |
4qzs | 1.45 | 2,014 | JQ1 | A | 201 | kd | = | 89 | nM | -7.05061 | MOAD | Kd=89.0nM | O60885 | Bromodomain-containing protein 4 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=[NH+][C@@H](CC(=O)OC(C)(C)C)c1[nH]nc(C)[n+]1-2 | 459.015 | 3.03106 | 72.83 | 3 | 31 | 2 | 4 | 0.467754 |
4qzt | 1.9 | 2,014 | RTL | A | 201 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P50120,P50120,P50120 | Retinol-binding protein 2,Retinol-binding protein 2,Retinol-binding protein 2 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
4qzt | 1.9 | 2,014 | RTL | C | 201 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P50120 | Retinol-binding protein 2 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
4qzu | 1.5 | 2,014 | RTL | A | 201 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P50120,P50120,P50120 | Retinol-binding protein 2,Retinol-binding protein 2,Retinol-binding protein 2 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
4qzu | 1.5 | 2,014 | RTL | B | 201 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | P50120,P50120,P50120,P50120 | Retinol-binding protein 2,Retinol-binding protein 2,Retinol-binding protein 2,Retinol-binding protein 2 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 286.459 | 5.5103 | 20.23 | 5 | 21 | 1 | 1 | 0.660593 |
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