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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6q8k | 2.29 | 2,019 | FG9 | A | 502 | ic50 | = | 290 | nM | -6.537602 | MOAD | ic50=290.0nM | P49759 | Dual specificity protein kinase CLK1 | Nc1c2ccncc2cc2cnc(NCCC[NH+]3CCOCC3)nc12 | 339.423 | 0.4773 | 90.39 | 5 | 25 | 3 | 6 | 0.355789 |
6q96 | 1.8 | 2,019 | HRE | A | 201 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O | 545.003 | 3.82348 | 133.03 | 6 | 39 | 1 | 9 | 0.387058 |
6q96 | 1.8 | 2,019 | HRE | B | 201 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O | 545.003 | 3.82348 | 133.03 | 6 | 39 | 1 | 9 | 0.387058 |
6q9h | 2.0 | 2,019 | HRH | A | 201 | ic50 | = | 7.8 | nM | -8.107905 | MOAD | ic50=7.8nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | Cc1cc(Cl)ccc1[C@H]1c2c(C(C)C)n[nH]c2C(=O)N1c1cccc(Cl)c1F | 418.299 | 6.03722 | 48.99 | 3 | 28 | 1 | 2 | 0.564133 |
6q9l | 1.13 | 2,019 | HTZ | A | 201 | ic50 | = | 3.9 | nM | -8.408935 | MOAD | ic50=3.9nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | C[NH+](C)CCC[N@H+](C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2CO)C1 | 661.678 | 3.8096 | 83.03 | 11 | 46 | 4 | 4 | 0.173983 |
6q9l | 1.13 | 2,019 | HTZ | B | 201 | ic50 | = | 3.9 | nM | -8.408935 | MOAD | ic50=3.9nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | C[NH+](C)CCC[N@H+](C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2CO)C1 | 661.678 | 3.8096 | 83.03 | 11 | 46 | 4 | 4 | 0.173983 |
6q9o | 1.21 | 2,019 | HU8 | A | 201 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)NC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nnn[nH]2)c1-c1ccc(F)c(Cl)c1 | 570.5 | 6.6702 | 101.38 | 6 | 39 | 2 | 6 | 0.269729 |
6q9o | 1.21 | 2,019 | HU8 | B | 201 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)NC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nnn[nH]2)c1-c1ccc(F)c(Cl)c1 | 570.5 | 6.6702 | 101.38 | 6 | 39 | 2 | 6 | 0.269729 |
6q9q | 2.1 | 2,019 | HUE | A | 201 | ic50 | = | 145 | nM | -6.838632 | MOAD | ic50=145.0nM | O15151,O15151,O15151 | Protein Mdm4,Protein Mdm4,Protein Mdm4 | C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NCC[NH+]2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12 | 670.709 | 6.8775 | 70.39 | 9 | 47 | 3 | 4 | 0.160331 |
6q9q | 2.1 | 2,019 | HUE | B | 201 | ic50 | = | 145 | nM | -6.838632 | MOAD | ic50=145.0nM | O15151,O15151,O15151 | Protein Mdm4,Protein Mdm4,Protein Mdm4 | C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NCC[NH+]2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12 | 670.709 | 6.8775 | 70.39 | 9 | 47 | 3 | 4 | 0.160331 |
6q9q | 2.1 | 2,019 | HUE | C | 201 | ic50 | = | 145 | nM | -6.838632 | MOAD | ic50=145.0nM | O15151,O15151 | Protein Mdm4,Protein Mdm4 | C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NCC[NH+]2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12 | 670.709 | 6.8775 | 70.39 | 9 | 47 | 3 | 4 | 0.160331 |
6q9q | 2.1 | 2,019 | HUE | D | 201 | ic50 | = | 145 | nM | -6.838632 | MOAD | ic50=145.0nM | O15151 | Protein Mdm4 | C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NCC[NH+]2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12 | 670.709 | 6.8775 | 70.39 | 9 | 47 | 3 | 4 | 0.160331 |
6q9s | 2.4 | 2,019 | HRN | A | 201 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | O15151 | Protein Mdm4 | C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)[O-])ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12 | 811.146 | 8.6948 | 135.62 | 9 | 56 | 2 | 8 | 0.149225 |
6q9s | 2.4 | 2,019 | HRN | B | 201 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | O15151,O15151 | Protein Mdm4,Protein Mdm4 | C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)[O-])ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12 | 811.146 | 8.6948 | 135.62 | 9 | 56 | 2 | 8 | 0.149225 |
6q9s | 2.4 | 2,019 | HRN | C | 201 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | O15151 | Protein Mdm4 | C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)[O-])ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12 | 811.146 | 8.6948 | 135.62 | 9 | 56 | 2 | 8 | 0.149225 |
6q9u | 2.4 | 2,019 | HRE | A | 201 | ic50 | = | 1,300 | nM | -5.886057 | MOAD | ic50=1300.0nM | O15151 | Protein Mdm4 | COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O | 545.003 | 3.82348 | 133.03 | 6 | 39 | 1 | 9 | 0.387058 |
6q9y | 1.2 | 2,019 | HRQ | A | 201 | ic50 | = | 3,700 | nM | -5.431798 | MOAD | ic50=3700.0nM | O15151,O15151 | Protein Mdm4,Protein Mdm4 | COc1cccc2c(C(=O)N[C@H]3CCN(c4ccc(C)cc4)C3)c[nH]c12 | 349.434 | 3.49362 | 57.36 | 4 | 26 | 2 | 3 | 0.757955 |
6q9y | 1.2 | 2,019 | HRQ | B | 201 | ic50 | = | 3,700 | nM | -5.431798 | MOAD | ic50=3700.0nM | O15151,O15151 | Protein Mdm4,Protein Mdm4 | COc1cccc2c(C(=O)N[C@H]3CCN(c4ccc(C)cc4)C3)c[nH]c12 | 349.434 | 3.49362 | 57.36 | 4 | 26 | 2 | 3 | 0.757955 |
6qa6 | 2.4 | 2,019 | HT8 | A | 1102 | ki | = | 2.11 | uM | -5.675718 | MOAD | Ki=2.11uM | P00489 | Glycogen phosphorylase, muscle form | O=C1NC(c2ccc3ccccc3c2)=N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | 358.35 | -1.1137 | 131.61 | 2 | 26 | 5 | 7 | 0.462412 |
6qa6 | 2.4 | 2,019 | HT8 | A | 1103 | ki | = | 2.11 | uM | -5.675718 | MOAD | Ki=2.11uM | P00489 | Glycogen phosphorylase, muscle form | O=C1NC(c2ccc3ccccc3c2)=N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | 358.35 | -1.1137 | 131.61 | 2 | 26 | 5 | 7 | 0.462412 |
6qa7 | 2.36 | 2,019 | HTW | A | 901 | ki | = | 13 | uM | -4.886057 | MOAD | Ki=13.0uM | P00489 | Glycogen phosphorylase, muscle form | O=C1NC(c2cccc3ccccc23)=N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | 358.35 | -1.1137 | 131.61 | 2 | 26 | 5 | 7 | 0.462412 |
6qa8 | 2.35 | 2,019 | HTE | A | 901 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | P00489 | Glycogen phosphorylase, muscle form | O=C1NC(c2ccccc2)=N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | 308.29 | -2.2669 | 131.61 | 2 | 22 | 5 | 7 | 0.418645 |
6qaa | 1.897 | 2,019 | HUN | A | 613 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P06276 | Cholinesterase | CCCC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCCCC1 | 384.588 | 3.9192 | 61.5 | 10 | 28 | 3 | 1 | 0.421899 |
6qab | 2.49 | 2,019 | HUQ | A | 618 | ic50 | = | 6.2 | nM | -8.207608 | MOAD | ic50=6.2nM | P06276 | Cholinesterase | CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCCCC1 | 412.642 | 5.4322 | 44.89 | 10 | 30 | 2 | 1 | 0.396425 |
6qad | 2.497 | 2,019 | HUZ | A | 618 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P06276 | Cholinesterase | CCCC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@H]1CC[C@H]([NH+](C)C)CC1 | 414.638 | 1.6521 | 65.94 | 11 | 30 | 4 | 1 | 0.41522 |
6qae | 2.487 | 2,019 | HUK | A | 612 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P06276 | Cholinesterase | CCCC[N@H+](C)[C@@H](Cc1c[nH]c2ccccc12)C[N@H+](C)CCC1CCCCCC1 | 399.667 | 3.269 | 24.67 | 11 | 29 | 3 | 0 | 0.483462 |
6qau | 2.48 | 2,019 | 1FV | A | 301 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | Q8IYT8,Q8IYT8 | Serine/threonine-protein kinase ULK2,Serine/threonine-protein kinase ULK2 | O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1 | 465.622 | 2.231 | 92.61 | 11 | 34 | 4 | 6 | 0.380573 |
6qau | 2.48 | 2,019 | 1FV | B | 301 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | Q8IYT8 | Serine/threonine-protein kinase ULK2 | O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1 | 465.622 | 2.231 | 92.61 | 11 | 34 | 4 | 6 | 0.380573 |
6qau | 2.48 | 2,019 | 1FV | C | 301 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | Q8IYT8 | Serine/threonine-protein kinase ULK2 | O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1 | 465.622 | 2.231 | 92.61 | 11 | 34 | 4 | 6 | 0.380573 |
6qav | 2.05 | 2,019 | HVH | A | 301 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | Q8IYT8,Q8IYT8 | Serine/threonine-protein kinase ULK2,Serine/threonine-protein kinase ULK2 | C[N@@H+]1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1 | 435.596 | 2.3867 | 83.38 | 9 | 32 | 4 | 5 | 0.454821 |
6qav | 2.05 | 2,019 | HVH | B | 301 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | Q8IYT8,Q8IYT8 | Serine/threonine-protein kinase ULK2,Serine/threonine-protein kinase ULK2 | C[N@H+]1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1 | 435.596 | 2.3867 | 83.38 | 9 | 32 | 4 | 5 | 0.454821 |
6qav | 2.05 | 2,019 | HVH | C | 301 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | Q8IYT8,Q8IYT8 | Serine/threonine-protein kinase ULK2,Serine/threonine-protein kinase ULK2 | C[N@@H+]1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1 | 435.596 | 2.3867 | 83.38 | 9 | 32 | 4 | 5 | 0.454821 |
6qav | 2.05 | 2,019 | HVH | D | 301 | ic50 | = | 1.1 | nM | -8.958607 | BindingDB | IC50=1.1nM | Q8IYT8,Q8IYT8 | Serine/threonine-protein kinase ULK2,Serine/threonine-protein kinase ULK2 | C[N@@H+]1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1 | 435.596 | 2.3867 | 83.38 | 9 | 32 | 4 | 5 | 0.454821 |
6qba | 1.8 | 2,020 | 2T1 | A | 201 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P02753,P61991 | Retinol-binding protein 4,DNA-binding protein 7a | O=C([O-])c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 | 391.369 | 3.4804 | 72.47 | 3 | 28 | 1 | 3 | 0.870787 |
6qbg | 1.8 | 2,020 | HVT | A | 103 | ic50 | = | 0.6 | nM | -9.221849 | MOAD | ic50=0.6nM | P07339,P07339 | Cathepsin D,Cathepsin D | CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O | 537.745 | 4.7897 | 107.53 | 3 | 39 | 4 | 4 | 0.451556 |
6qbg | 1.8 | 2,020 | HVT | B | 402 | ic50 | = | 0.6 | nM | -9.221849 | MOAD | ic50=0.6nM | P07339,P07339 | Cathepsin D,Cathepsin D | CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O | 537.745 | 4.7897 | 107.53 | 3 | 39 | 4 | 4 | 0.451556 |
6qbh | 1.85 | 2,020 | S43 | A | 103 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | P07339,P07339 | Cathepsin D,Cathepsin D | CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O | 503.684 | 3.8564 | 116.76 | 3 | 36 | 4 | 5 | 0.499845 |
6qcb | 1.55 | 2,020 | HWE | A | 102 | ic50 | = | 5.8 | nM | -8.236572 | MOAD | ic50=5.8nM | P07339,P07339 | Cathepsin D,Cathepsin D | CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O | 487.685 | 3.6365 | 107.53 | 3 | 35 | 4 | 4 | 0.522081 |
6qd9 | 1.46 | 2,020 | HWT | A | 1002 | ic50 | = | 2.7 | uM | -5.568636 | MOAD | ic50=2.7uM | Q4Q5S8 | Glycylpeptide N-tetradecanoyltransferase | CN(CCC[NH+](C)C)c1nc(N(C)CCC#N)c2sccc2n1 | 333.485 | 1.01198 | 60.49 | 8 | 23 | 1 | 6 | 0.781249 |
6qda | 1.6 | 2,020 | HWZ | A | 1004 | ic50 | = | 0.24 | uM | -6.619789 | MOAD | ic50=0.24uM | Q4Q5S8 | Glycylpeptide N-tetradecanoyltransferase | CN(CCC#N)c1nc(N(C)[C@H]2CC[N@@H+](C)CC2)nc2ccccc12 | 339.467 | 1.09298 | 60.49 | 5 | 25 | 1 | 5 | 0.883682 |
6qda | 1.6 | 2,020 | HWZ | A | 1003 | ic50 | = | 0.24 | uM | -6.619789 | MOAD | ic50=0.24uM | Q4Q5S8 | Glycylpeptide N-tetradecanoyltransferase | CN(CCC#N)c1nc(N(C)[C@H]2CC[N@H+](C)CC2)nc2ccccc12 | 339.467 | 1.09298 | 60.49 | 5 | 25 | 1 | 5 | 0.883682 |
6qdc | 1.4 | 2,020 | HXE | A | 1003 | ic50 | = | 0.62 | uM | -6.207608 | MOAD | ic50=0.62uM | Q4Q5S8 | Glycylpeptide N-tetradecanoyltransferase | CC[N@H+]1CC[C@H](N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1 | 359.523 | 1.54458 | 60.49 | 6 | 25 | 1 | 6 | 0.847836 |
6qdc | 1.4 | 2,020 | HXE | A | 1004 | ic50 | = | 0.62 | uM | -6.207608 | MOAD | ic50=0.62uM | Q4Q5S8 | Glycylpeptide N-tetradecanoyltransferase | CC[N@H+]1CC[C@@H](N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1 | 359.523 | 1.54458 | 60.49 | 6 | 25 | 1 | 6 | 0.847836 |
6qe0 | 1.394 | 2,019 | HZ2 | A | 301 | kd | = | 25 | uM | -4.60206 | MOAD | Kd=25.0uM | P37634 | Ribosomal RNA large subunit methyltransferase J | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 661.657 | -7.4736 | 317.07 | 13 | 47 | 9 | 19 | 0.06422 |
6qe5 | 1.61 | 2,019 | SAH | A | 301 | kd | = | 7.5 | uM | -5.124939 | MOAD | Kd=7.5uM | P37634 | Ribosomal RNA large subunit methyltransferase J | 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 |
6qe5 | 1.61 | 2,019 | SAH | B | 301 | kd | = | 7.5 | uM | -5.124939 | MOAD | Kd=7.5uM | P37634 | Ribosomal RNA large subunit methyltransferase J | 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 |
6qeb | NMR | 2,019 | AZM | A | 302 | kd | = | 17 | nM | -7.769551 | BindingDB | Ki=12nM,Kd=17nM,IC50=10nM | P00918 | Carbonic anhydrase 2 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
6qed | 1.8 | 2,019 | HZK | A | 506 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P50579 | Methionine aminopeptidase 2 | O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2N1 | 431.851 | 2.148 | 98.74 | 4 | 30 | 3 | 4 | 0.645827 |
6qef | 1.79 | 2,019 | HZW | A | 507 | ic50 | = | 0.06 | uM | -7.221849 | MOAD | ic50=0.06uM | P50579 | Methionine aminopeptidase 2 | O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccccc2)C1=O | 362.788 | 2.2633 | 69.64 | 4 | 25 | 2 | 3 | 0.819647 |
6qeg | 2.08 | 2,019 | K4K | A | 502 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P50579 | Methionine aminopeptidase 2 | O=C(NCCc1cccs1)[C@@]1(O)CCN(c2ccccc2)C1=O | 330.409 | 1.5748 | 69.64 | 5 | 23 | 2 | 4 | 0.817876 |
6qeh | 2.17 | 2,019 | HZQ | A | 502 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | P50579 | Methionine aminopeptidase 2 | Oc1ccc(Cl)c2cccnc12 | 179.606 | 2.5938 | 33.12 | 0 | 12 | 1 | 2 | 0.674532 |
6qex | NMR | 2,019 | CLR | A | 1307 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1316 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1305 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1306 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1314 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1313 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1312 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | TA1 | A | 1320 | ic50 | = | 53,900 | nM | -4.268411 | BindingDB | IC50=53900nM | P08183 | Multidrug resistance protein 1 | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
6qex | NMR | 2,019 | CLR | A | 1319 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1309 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qex | NMR | 2,019 | CLR | A | 1304 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
6qfe | 1.67 | 2,019 | J08 | A | 305 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | Q9Y337,Q9Y337 | Kallikrein-5,Kallikrein-5 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qfe | 1.67 | 2,019 | J08 | B | 305 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | Q9Y337,Q9Y337 | Kallikrein-5,Kallikrein-5 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qff | 1.64 | 2,019 | J08 | A | 301 | ic50 | = | 2.04 | uM | -5.69037 | MOAD | ic50=2.04uM | Q92876 | Kallikrein-6 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qff | 1.64 | 2,019 | J08 | B | 302 | ic50 | = | 2.04 | uM | -5.69037 | MOAD | ic50=2.04uM | Q92876,Q92876 | Kallikrein-6,Kallikrein-6 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qfg | 1.68 | 2,019 | J08 | A | 302 | ic50 | = | 3.01 | uM | -5.521434 | MOAD | ic50=3.01uM | Q92876 | Kallikrein-6 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qfg | 1.68 | 2,019 | J08 | B | 302 | ic50 | = | 3.01 | uM | -5.521434 | MOAD | ic50=3.01uM | Q92876,Q92876 | Kallikrein-6,Kallikrein-6 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qfh | 1.65 | 2,019 | J08 | A | 301 | ic50 | = | 1.38 | uM | -5.860121 | MOAD | ic50=1.38uM | Q92876,Q92876 | Kallikrein-6,Kallikrein-6 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qfh | 1.65 | 2,019 | J08 | B | 303 | ic50 | = | 1.38 | uM | -5.860121 | MOAD | ic50=1.38uM | Q92876,Q92876 | Kallikrein-6,Kallikrein-6 | NC(=[NH2+])c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1 | 399.478 | 2.1272 | 114.44 | 8 | 30 | 4 | 4 | 0.267665 |
6qfq | 1.6 | 2,019 | J3E | A | 402 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])[nH]c12 | 438.507 | 4.70314 | 93.83 | 7 | 33 | 2 | 4 | 0.360164 |
6qfq | 1.6 | 2,019 | J3E | A | 401 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])[nH]c12 | 438.507 | 4.70314 | 93.83 | 7 | 33 | 2 | 4 | 0.360164 |
6qge | 1.16 | 2,019 | J1E | A | 301 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P17931 | Galectin-3 | OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc(-c3cccc(F)c3)nn2)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O | 560.583 | 1.2562 | 151.57 | 9 | 39 | 4 | 12 | 0.235471 |
6qgf | 1.34 | 2,019 | J0T | A | 301 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P17931 | Galectin-3 | OC[C@H]1O[C@@H](SC[C@H](O)Cn2cc(-c3cccc(F)c3)nn2)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O | 560.583 | 1.2562 | 151.57 | 9 | 39 | 4 | 12 | 0.235471 |
6qgp | 1.942 | 2,020 | J2E | B | 1009 | ic50 | = | 410 | nM | -6.387216 | BindingDB | IC50=410nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OC1CCCC1 | 398.547 | 5.3119 | 51.13 | 5 | 29 | 0 | 4 | 0.631523 |
6qgv | 1.4 | 2,020 | J2H | A | 502 | ic50 | = | 0.127 | uM | -6.896196 | MOAD | ic50=0.127uM | Q9GZT9 | Egl nine homolog 1 | Cc1cccnc1C[N@H+]1CC[C@@]2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1 | 505.602 | 3.43792 | 83.73 | 5 | 38 | 1 | 5 | 0.42038 |
6qhg | 1.483 | 2,019 | MGT | A | 2001 | kd | = | 737 | uM | -3.132533 | MOAD | Kd=737.0uM | A2SZS3 | Polymerase | CN1CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 535.192 | -5.1722 | 299.08 | 8 | 33 | 4 | 18 | 0.226062 |
6qhg | 1.483 | 2,019 | MGT | B | 2001 | kd | = | 737 | uM | -3.132533 | MOAD | Kd=737.0uM | A2SZS3 | Polymerase | CN1CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 535.192 | -5.1722 | 299.08 | 8 | 33 | 4 | 18 | 0.226062 |
6qi4 | 1.78 | 2,019 | FKW | B | 212 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | P62166 | Neuronal calcium sensor 1 | O=C(Cc1c[nH]c2ccccc12)NN=Cc1ccc([N+](=O)[O-])c(O)c1 | 338.323 | 2.4745 | 120.62 | 5 | 25 | 3 | 5 | 0.375747 |
6qj5 | 2.0 | 2,020 | H8R | A | 501 | kd | = | 30.1 | nM | -7.521434 | MOAD | Kd=30.1nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)[O-])C(C)C)cc1 | 348.463 | 2.9302 | 78.46 | 12 | 25 | 1 | 4 | 0.58915 |
6ql1 | 1.42 | 2,019 | V50 | A | 305 | kd | = | 15 | nM | -7.823909 | MOAD | Kd=15.0nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
6ql1 | 1.42 | 2,019 | V50 | A | 306 | kd | = | 15 | nM | -7.823909 | MOAD | Kd=15.0nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 367.349 | 2.44844 | 85.94 | 3 | 23 | 1 | 5 | 0.511627 |
6ql2 | 1.3 | 2,019 | EZL | A | 306 | kd | = | 1.1 | nM | -8.958607 | MOAD | Kd=1.1nM | P00918 | Carbonic anhydrase 2 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
6ql3 | 1.35 | 2,019 | V14 | A | 302 | kd | = | 4.5 | nM | -8.346787 | MOAD | Kd=4.5nM | P00918 | Carbonic anhydrase 2 | 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 |
6qln | 1.0 | 2,019 | J5Q | A | 301 | kd | = | 88 | uM | -4.055517 | MOAD | Kd=88.0uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1 | 431.489 | 2.16502 | 100.63 | 5 | 30 | 3 | 8 | 0.569209 |
6qlo | 1.18 | 2,019 | J5E | A | 301 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)cc1 | 449.479 | 2.30412 | 100.63 | 5 | 31 | 3 | 8 | 0.549611 |
6qlp | 1.081 | 2,019 | J3Q | A | 302 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1 | 467.469 | 2.44322 | 100.63 | 5 | 32 | 3 | 8 | 0.495835 |
6qlq | 1.079 | 2,019 | J4E | B | 302 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)cc1 | 431.489 | 2.16502 | 100.63 | 5 | 30 | 3 | 8 | 0.569209 |
6qlr | 0.97 | 2,019 | J4N | A | 301 | kd | = | 8.8 | uM | -5.055517 | MOAD | Kd=8.8uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)cc(F)c4)nn3)[C@H]2O)cc1 | 449.479 | 2.30412 | 100.63 | 5 | 31 | 3 | 8 | 0.549611 |
6qls | 1.047 | 2,019 | HRK | A | 301 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@H]1O | 485.515 | -2.5417 | 190.78 | 6 | 33 | 7 | 13 | 0.22717 |
6qlt | 1.15 | 2,019 | J5W | A | 302 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4F)nn3)[C@H]2O)cc1 | 431.489 | 2.16502 | 100.63 | 5 | 30 | 3 | 8 | 0.569209 |
6qlu | 1.1 | 2,019 | J62 | A | 301 | kd | = | 5.2 | uM | -5.283997 | MOAD | Kd=5.2uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(C)c4)nn3)[C@H]2O)cc1 | 445.516 | 2.47344 | 100.63 | 5 | 31 | 3 | 8 | 0.554711 |
6qmd | 1.94 | 2,019 | J6N | A | 702 | ic50 | = | 170 | uM | -3.769551 | MOAD | ic50=170.0uM | Q9Z2X8 | Kelch-like ECH-associated protein 1 | Cn1nnc2cc([C@H](CC(=O)[O-])c3ccc(Cl)cc3)ccc21 | 314.752 | 1.8936 | 70.84 | 4 | 22 | 0 | 5 | 0.737083 |
6qmd | 1.94 | 2,019 | J6N | A | 703 | ic50 | = | 170 | uM | -3.769551 | MOAD | ic50=170.0uM | Q9Z2X8 | Kelch-like ECH-associated protein 1 | Cn1nnc2cc([C@H](CC(=O)[O-])c3ccc(Cl)cc3)ccc21 | 314.752 | 1.8936 | 70.84 | 4 | 22 | 0 | 5 | 0.737083 |
6qme | 1.81 | 2,019 | J6Q | A | 702 | ic50 | = | 44 | uM | -4.356547 | MOAD | ic50=44.0uM | Q9Z2X8 | Kelch-like ECH-associated protein 1 | Cc1cc([C@H](CC(=O)[O-])c2ccc3c(c2)nnn3C)ccc1Cl | 328.779 | 2.20202 | 70.84 | 4 | 23 | 0 | 5 | 0.735827 |
6qmj | 1.86 | 2,019 | J6K | A | 703 | ic50 | = | 0.069 | uM | -7.161151 | MOAD | ic50=0.069uM | Q9Z2X8 | Kelch-like ECH-associated protein 1 | COc1cc([C@@H](CC(=O)[O-])c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12 | 507.592 | 2.37792 | 117.45 | 9 | 36 | 0 | 8 | 0.341339 |
6qmk | 1.72 | 2,019 | J8H | A | 702 | ic50 | = | 0.047 | uM | -7.327902 | MOAD | ic50=0.047uM | Q9Z2X8 | Kelch-like ECH-associated protein 1 | COc1cc([C@@H](CC(=O)[O-])c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | 535.602 | 2.14052 | 126.68 | 7 | 38 | 0 | 9 | 0.35233 |
6qmr | 2.0 | 2,019 | J6T | A | 301 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P00746 | Complement factor D | [NH3+][C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)[O-])c2)c1 | 377.44 | 1.5003 | 97.23 | 8 | 28 | 2 | 4 | 0.62162 |
6qmr | 2.0 | 2,019 | J6T | B | 301 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P00746 | Complement factor D | [NH3+][C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)[O-])c2)c1 | 377.44 | 1.5003 | 97.23 | 8 | 28 | 2 | 4 | 0.62162 |
6qmr | 2.0 | 2,019 | J6T | C | 301 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P00746 | Complement factor D | [NH3+][C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)[O-])c2)c1 | 377.44 | 1.5003 | 97.23 | 8 | 28 | 2 | 4 | 0.62162 |
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