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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6oqy | 2.23 | 2,019 | N2J | A | 601 | ec50 | = | 600 | nM | -6.221849 | BindingDB | EC50=600nM | O00482 | Nuclear receptor subfamily 5 group A member 2 | C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 | 464.675 | 6.0858 | 72.19 | 10 | 33 | 2 | 2 | 0.417927 |
6or1 | 2.174 | 2,019 | N27 | A | 601 | ec50 | = | 13,000 | nM | -4.886057 | BindingDB | EC50=13000nM | O00482 | Nuclear receptor subfamily 5 group A member 2 | C=C(c1ccccc1)[C@@]12CC[C@H](NC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 | 427.632 | 7.4288 | 29.1 | 9 | 32 | 1 | 1 | 0.41424 |
6orr | 2.25 | 2,019 | N37 | A | 301 | ki | = | 500 | pM | -9.30103 | MOAD | Ki=500.0pM | P40261 | NNMT protein | NC(=O)c1cccc(C#C[C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 509.523 | -2.6748 | 230.17 | 8 | 37 | 5 | 11 | 0.197539 |
6orr | 2.25 | 2,019 | N37 | B | 301 | ki | = | 500 | pM | -9.30103 | MOAD | Ki=500.0pM | P40261 | NNMT protein | NC(=O)c1cccc(C#C[C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 509.523 | -2.6748 | 230.17 | 8 | 37 | 5 | 11 | 0.197539 |
6orr | 2.25 | 2,019 | N37 | C | 301 | ki | = | 500 | pM | -9.30103 | MOAD | Ki=500.0pM | P40261 | NNMT protein | NC(=O)c1cccc(C#C[C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 509.523 | -2.6748 | 230.17 | 8 | 37 | 5 | 11 | 0.197539 |
6orr | 2.25 | 2,019 | N37 | D | 301 | ki | = | 500 | pM | -9.30103 | MOAD | Ki=500.0pM | P40261,P40261 | NNMT protein,NNMT protein | NC(=O)c1cccc(C#C[C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 509.523 | -2.6748 | 230.17 | 8 | 37 | 5 | 11 | 0.197539 |
6os5 | 1.66 | 2,019 | TRP | A | 401 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | A8M6W6 | CymD prenyltransferase | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
6os5 | 1.66 | 2,019 | TRP | B | 401 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | A8M6W6 | CymD prenyltransferase | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
6os6 | 1.33 | 2,019 | TRP | A | 402 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | A8M6W6 | CymD prenyltransferase | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
6os6 | 1.33 | 2,019 | DST | A | 401 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | A8M6W6 | CymD prenyltransferase | CC(C)=CCS[P@](=O)([O-])OP(=O)([O-])[O-] | 259.136 | -0.0005 | 112.55 | 5 | 14 | 0 | 7 | 0.503912 |
6osp | 2.21 | 2,020 | N51 | A | 4001 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | P48426 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | C[NH+](C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1 | 532.628 | 4.26 | 116.24 | 9 | 40 | 5 | 5 | 0.182017 |
6osp | 2.21 | 2,020 | N51 | B | 4001 | ic50 | = | 190 | nM | -6.721246 | MOAD | ic50=190.0nM | P48426 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | C[NH+](C)C/C=C\C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1 | 532.628 | 4.26 | 116.24 | 9 | 40 | 5 | 5 | 0.182017 |
6otg | 1.5 | 2,019 | 4UY | B | 201 | ki | = | 31.4 | nM | -7.50307 | MOAD | Ki=31.4nM | Q7SSI0,Q7SSI0 | Protease,Protease | C[NH2+][C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21 | 592.735 | 0.9734 | 140.24 | 13 | 41 | 3 | 8 | 0.312787 |
6ova | 2.5 | 2,020 | N9G | A | 1200 | ic50 | = | 1.1 | nM | -8.958607 | MOAD | ic50=1.1nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | CN(C)C(=O)c1ccc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nc1 | 390.447 | 2.57868 | 102.22 | 5 | 29 | 1 | 6 | 0.841799 |
6ow2 | 1.7 | 2,019 | NB4 | P | 302 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | Q8DP79 | Peptide deformylase | Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(N2CC[N@H+]3CCOC[C@@H]3C2)n1 | 482.581 | -0.69158 | 127.52 | 9 | 34 | 5 | 9 | 0.229527 |
6ow7 | 1.45 | 2,019 | N9Y | P | 303 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | Q8DP79 | Peptide deformylase | O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1 | 403.483 | 1.5598 | 114.87 | 8 | 29 | 3 | 6 | 0.344726 |
6ow7 | 1.45 | 2,019 | N9Y | Q | 303 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | Q8DP79 | Peptide deformylase | O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1 | 403.483 | 1.5598 | 114.87 | 8 | 29 | 3 | 6 | 0.344726 |
6oyd | 1.46 | 2,020 | NKA | A | 101 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | P12497 | Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 | 674.792 | 4.1397 | 152.46 | 13 | 47 | 3 | 10 | 0.241296 |
6oyr | 1.54 | 2,020 | NJY | A | 101 | ic50 | = | 0.29 | nM | -9.537602 | MOAD | ic50=0.29nM | P12497 | Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 | 674.792 | 4.1397 | 152.46 | 13 | 47 | 3 | 10 | 0.241296 |
6oyt | 2.824 | 2,019 | NJV | A | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 445.502 | 4.68392 | 90.52 | 6 | 33 | 1 | 7 | 0.465217 |
6oyt | 2.824 | 2,019 | NJV | B | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 445.502 | 4.68392 | 90.52 | 6 | 33 | 1 | 7 | 0.465217 |
6oyt | 2.824 | 2,019 | NJV | C | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 445.502 | 4.68392 | 90.52 | 6 | 33 | 1 | 7 | 0.465217 |
6oyt | 2.824 | 2,019 | NJV | D | 1002 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 445.502 | 4.68392 | 90.52 | 6 | 33 | 1 | 7 | 0.465217 |
6oyw | 2.603 | 2,019 | NKJ | A | 1001 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21 | 349.394 | 3.326 | 81.93 | 0 | 26 | 1 | 6 | 0.673097 |
6oyw | 2.603 | 2,019 | NKJ | B | 1001 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21 | 349.394 | 3.326 | 81.93 | 0 | 26 | 1 | 6 | 0.673097 |
6oyw | 2.603 | 2,019 | NKJ | C | 1001 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21 | 349.394 | 3.326 | 81.93 | 0 | 26 | 1 | 6 | 0.673097 |
6oyw | 2.603 | 2,019 | NKJ | D | 1001 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21 | 349.394 | 3.326 | 81.93 | 0 | 26 | 1 | 6 | 0.673097 |
6p05 | 1.54 | 2,020 | YF2 | A | 203 | ic50 | = | 5.9 | nM | -8.229148 | MOAD | ic50=5.9nM | O60885 | Bromodomain-containing protein 4 | CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1 | 552.66 | 4.8517 | 114.67 | 7 | 40 | 2 | 7 | 0.293841 |
6p10 | 2.301 | 2,019 | SKE | B | 802 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | Q8I0P1 | Drosophila melanogaster Spastin AAA domain | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
6p11 | 2.15 | 2,019 | SKE | B | 802 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | Q8I0P1 | Drosophila melanogaster Spastin AAA domain | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
6p12 | 1.9413185678 | 2,019 | NKY | B | 801 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | Q8I0P1 | Drosophila melanogaster Spastin AAA domain | CNC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3OC)n2)c1 | 384.371 | 1.7997 | 124.16 | 5 | 28 | 3 | 8 | 0.612569 |
6p13 | 2.1 | 2,019 | NKY | B | 802 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | Q8I0P1 | Spastin | CNC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3OC)n2)c1 | 384.371 | 1.7997 | 124.16 | 5 | 28 | 3 | 8 | 0.612569 |
6p14 | 1.93001125684 | 2,019 | NKY | A | 804 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | Q8I0P1 | Spastin | CNC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3OC)n2)c1 | 384.371 | 1.7997 | 124.16 | 5 | 28 | 3 | 8 | 0.612569 |
6p1d | 2.4 | 2,019 | NQ1 | B | 1102 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P00533 | Epidermal growth factor receptor | O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1 | 318.351 | 4.7297 | 32.34 | 2 | 24 | 1 | 2 | 0.740642 |
6p1d | 2.4 | 2,019 | NQ1 | C | 1101 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P00533 | Epidermal growth factor receptor | O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1 | 318.351 | 4.7297 | 32.34 | 2 | 24 | 1 | 2 | 0.740642 |
6p1d | 2.4 | 2,019 | NQ1 | D | 1101 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | P00533 | Epidermal growth factor receptor | O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1 | 318.351 | 4.7297 | 32.34 | 2 | 24 | 1 | 2 | 0.740642 |
6p1l | 2.8 | 2,019 | 9LL | A | 1103 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O | 383.404 | 3.3236 | 82.53 | 4 | 27 | 2 | 5 | 0.724063 |
6p1l | 2.8 | 2,019 | 9LL | C | 1103 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O | 383.404 | 3.3236 | 82.53 | 4 | 27 | 2 | 5 | 0.724063 |
6p1l | 2.8 | 2,019 | 9LL | D | 1103 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O | 383.404 | 3.3236 | 82.53 | 4 | 27 | 2 | 5 | 0.724063 |
6p38 | 2.8 | 2,020 | NQV | A | 4000 | ic50 | = | 89 | nM | -7.05061 | BindingDB | IC50=89nM | P21675 | Transcription initiation factor TFIID subunit 1 | CC(C)Oc1cc(C(=O)N[C@H]2CC[N@H+](C)CC2)ccc1Nc1ccc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C | 535.713 | 3.1332 | 91.24 | 7 | 39 | 3 | 6 | 0.504827 |
6p39 | 2.941 | 2,020 | NQY | A | 4000 | ic50 | = | 63 | nM | -7.200659 | BindingDB | IC50=63nM | P21675 | Transcription initiation factor TFIID subunit 1 | COc1cc(C(=O)N[C@H]2CC[N@H+](C)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C | 479.605 | 1.576 | 91.24 | 5 | 35 | 3 | 6 | 0.603343 |
6p3a | 2.99 | 2,020 | NQP | A | 4000 | ic50 | = | 82 | nM | -7.086186 | BindingDB | IC50=82nM | P21675,P21675 | Transcription initiation factor TFIID subunit 1,Transcription initiation factor TFIID subunit 1 | C=CCCN1C(=O)[C@@H](C)N(C2CCOCC2)c2nc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)ccc21 | 563.723 | 2.5373 | 100.47 | 9 | 41 | 3 | 7 | 0.403446 |
6p3a | 2.99 | 2,020 | NQP | B | 4000 | ic50 | = | 82 | nM | -7.086186 | BindingDB | IC50=82nM | P21675,P21675 | Transcription initiation factor TFIID subunit 1,Transcription initiation factor TFIID subunit 1 | C=CCCN1C(=O)[C@@H](C)N(C2CCOCC2)c2nc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)ccc21 | 563.723 | 2.5373 | 100.47 | 9 | 41 | 3 | 7 | 0.403446 |
6p3d | 2.11 | 2,020 | 0LI | A | 1001 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P15056 | Serine/threonine-protein kinase B-raf | 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 |
6p3p | 1.61 | 2,019 | NQJ | A | 501 | ic50 | = | 0.145 | uM | -6.838632 | MOAD | ic50=0.145uM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 | 561.003 | 5.04362 | 101.57 | 8 | 36 | 2 | 6 | 0.375753 |
6p3t | 2.5 | 2,019 | NRS | A | 501 | ic50 | = | 0.24 | nM | -9.619789 | BindingDB | IC50=0.240nM | P9WFK7 | N-acetyltransferase Eis | CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | 381.413 | 2.1947 | 103.1 | 3 | 27 | 2 | 4 | 0.531048 |
6p4v | 1.65 | 2,020 | GC7 | A | 502 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P49366,P49366 | Deoxyhypusine synthase,Deoxyhypusine synthase | [NH3+]CCCCCCCNC([NH3+])[NH3+] | 177.316 | -2.4642 | 94.95 | 8 | 12 | 4 | 1 | 0.240019 |
6p4v | 1.65 | 2,020 | GC7 | B | 502 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P49366,P49366 | Deoxyhypusine synthase,Deoxyhypusine synthase | [NH3+]CCCCCCCNC([NH3+])[NH3+] | 177.316 | -2.4642 | 94.95 | 8 | 12 | 4 | 1 | 0.240019 |
6p5o | 1.49 | 2,019 | O2Y | A | 703 | ic50 | = | 97 | uM | -4.013228 | MOAD | ic50=97.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])CSc1cccnc1C(=O)[O-] | 211.198 | -1.7129 | 93.15 | 4 | 14 | 0 | 6 | 0.550205 |
6p5v | 1.398 | 2,019 | O37 | A | 1302 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | null | null | CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn([C@@H]3CC=CCC3)c21 | 486.591 | 5.21724 | 67.23 | 5 | 36 | 1 | 4 | 0.503216 |
6p5w | 1.69 | 2,019 | O0A | A | 1301 | ic50 | = | 5.1 | uM | -5.29243 | MOAD | ic50=5.1uM | null | null | Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1 | 450.542 | 4.68016 | 76.02 | 4 | 34 | 2 | 4 | 0.474033 |
6p6g | 1.59 | 2,020 | LUP | A | 510 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H]([NH2+]CCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1 | 521.626 | 2.5407 | 109.12 | 10 | 35 | 2 | 5 | 0.460221 |
6p6k | 1.55 | 2,020 | L0J | A | 508 | ic50 | = | 1,421 | nM | -5.847406 | BindingDB | IC50=1421nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | [NH3+]CCS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1 | 343.429 | -0.6821 | 120.15 | 6 | 23 | 2 | 5 | 0.708765 |
6p7z | 1.19 | 2,020 | O41 | A | 507 | ic50 | = | 5,010 | nM | -5.300162 | BindingDB | IC50=5010nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | CS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1 | 313.379 | 0.7058 | 92.51 | 4 | 21 | 1 | 5 | 0.883314 |
6p83 | 1.7 | 2,019 | O3Y | A | 403 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | P21645,P21645,P21645 | UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase,UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase,UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase | CC1(C)CC(=O)c2c(nc3nn(-c4ccccc4)c(O)c3c2-c2ccccc2Cl)C1 | 417.896 | 5.6016 | 68.01 | 2 | 30 | 1 | 5 | 0.460478 |
6p83 | 1.7 | 2,019 | O3Y | B | 501 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | P21645,P21645,P21645 | UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase,UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase,UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase | CC1(C)CC(=O)c2c(nc3nn(-c4ccccc4)c(O)c3c2-c2ccccc2Cl)C1 | 417.896 | 5.6016 | 68.01 | 2 | 30 | 1 | 5 | 0.460478 |
6p83 | 1.7 | 2,019 | O3Y | C | 501 | kd | = | 0.08 | uM | -7.09691 | MOAD | Kd=0.08uM | P21645,P21645,P21645 | UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase,UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase,UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase | CC1(C)CC(=O)c2c(nc3nn(-c4ccccc4)c(O)c3c2-c2ccccc2Cl)C1 | 417.896 | 5.6016 | 68.01 | 2 | 30 | 1 | 5 | 0.460478 |
6p9a | 1.66 | 2,020 | 017 | A | 101 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P03367,P03367 | HIV-1 Protease,HIV-1 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 |
6p9b | 1.75 | 2,020 | 478 | A | 101 | ki | = | 3.6 | nM | -8.443697 | MOAD | Ki=3.6nM | P03367,P03367 | HIV-1 protease,HIV-1 protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 505.637 | 2.4028 | 131.19 | 11 | 35 | 3 | 7 | 0.39974 |
6p9e | 2.0 | 2,019 | O6D | A | 4000 | kd | = | 67.6 | nM | -7.170053 | MOAD | Kd=67.6nM | Q9NZH8 | Interleukin-36 gamma | COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(-c2ccc(C)c(N)c2)n1)C(=O)[O-] | 468.533 | 3.43014 | 110.39 | 8 | 35 | 1 | 7 | 0.394532 |
6p9g | 2.1 | 2,019 | O4Y | A | 302 | kd | = | 60,000 | nM | -4.221849 | BindingDB | Kd=60000nM | P45974 | Ubiquitin carboxyl-terminal hydrolase 5 | C[C@H](C(=O)[O-])n1cnc2ccccc2c1=O | 217.204 | -0.2926 | 75.02 | 2 | 16 | 0 | 5 | 0.692162 |
6p9p | 2.0 | 2,020 | O5J | A | 406 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | P0A722 | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 | 400.434 | 3.3735 | 75.71 | 6 | 30 | 1 | 4 | 0.508487 |
6p9q | 1.7 | 2,020 | O5P | A | 307 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | P0A722 | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | Cc1ccnc(-c2cc(C(=O)N3CCOC[C@H]3Cc3ccccc3)n[nH]2)c1 | 362.433 | 2.86382 | 71.11 | 4 | 27 | 1 | 4 | 0.774678 |
6p9r | 1.75 | 2,020 | O5M | A | 307 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P0A722 | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | Cc1ccnc(-c2cc(C(=O)N3CCOC[C@H]3Cc3ccccc3F)[nH]n2)c1 | 380.423 | 3.00292 | 71.11 | 4 | 28 | 1 | 4 | 0.755365 |
6p9s | 1.7 | 2,020 | O5G | A | 307 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | P0A722 | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | COc1ccccc1C[C@@H]1COCCN1C(=O)c1cc(-c2cc(C)ccn2)n[nH]1 | 392.459 | 2.87242 | 80.34 | 5 | 29 | 1 | 5 | 0.722194 |
6p9t | 1.75 | 2,020 | O5D | A | 307 | ic50 | = | 0.6 | uM | -6.221849 | MOAD | ic50=0.6uM | P0A722 | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | COc1cccc(Cl)c1C[C@@H]1COCCN1C(=O)c1cc(-c2cc(C)c(N)cn2)n[nH]1 | 441.919 | 3.10802 | 106.36 | 5 | 31 | 2 | 6 | 0.629677 |
6p9z | 1.86 | 2,019 | MTX | X | 201 | ki | = | 0.71 | nM | -9.148742 | MOAD | Ki=0.71nM | P0A017 | Dihydrofolate reductase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
6paf | 1.241 | 2,020 | O6A | A | 509 | ic50 | = | 63 | nM | -7.200659 | BindingDB | EC50=204nM,IC50=63nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | [NH3+]Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)cc1 | 405.5 | 0.877 | 120.15 | 6 | 28 | 2 | 5 | 0.739035 |
6pay | 2.199 | 2,019 | ICT | A | 501 | kd | = | 0.51 | mM | -3.29243 | MOAD | Kd=0.51mM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 189.099 | -5.3967 | 140.62 | 5 | 13 | 1 | 7 | 0.45446 |
6pay | 2.199 | 2,019 | ICT | B | 501 | kd | = | 0.51 | mM | -3.29243 | MOAD | Kd=0.51mM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 189.099 | -5.3967 | 140.62 | 5 | 13 | 1 | 7 | 0.45446 |
6pay | 2.199 | 2,019 | ICT | C | 501 | kd | = | 0.51 | mM | -3.29243 | MOAD | Kd=0.51mM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 189.099 | -5.3967 | 140.62 | 5 | 13 | 1 | 7 | 0.45446 |
6pay | 2.199 | 2,019 | ICT | D | 501 | kd | = | 0.51 | mM | -3.29243 | MOAD | Kd=0.51mM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 189.099 | -5.3967 | 140.62 | 5 | 13 | 1 | 7 | 0.45446 |
6pbi | 1.9 | 2,020 | O6Y | A | 201 | kd | = | 365 | uM | -3.437707 | MOAD | Kd=365.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N | 336.391 | 3.0603 | 62.56 | 4 | 25 | 0 | 4 | 0.860726 |
6pbo | 1.649 | 2,019 | O71 | X | 201 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P0A017 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc2c(c(-c3ccc(CC(=O)[O-])cc3)c1)OCO2 | 443.483 | 2.0467 | 136.41 | 5 | 33 | 2 | 8 | 0.571871 |
6pc9 | 2.3 | 2,020 | O7P | A | 201 | kd | = | 480 | uM | -3.318759 | MOAD | Kd=480.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | Cc1cc(Oc2ccc(CC(=O)N3CCN(C)C(=O)C3)cc2)ccc1C#N | 363.417 | 2.5021 | 73.64 | 4 | 27 | 0 | 4 | 0.836545 |
6pd7 | 1.92 | 2,020 | OAJ | A | 201 | kd | = | 290 | uM | -3.537602 | MOAD | Kd=290.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(=O)[O-])cc2)ccc1C#N | 379.392 | 1.1788 | 102.69 | 5 | 28 | 0 | 6 | 0.77287 |
6pdh | 1.96 | 2,020 | OAV | A | 201 | kd | = | 62 | uM | -4.207608 | MOAD | Kd=62.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | CCN(CCn1cccn1)C(=O)Cc1ccc(Oc2ccc(C#N)c(C)c2)cc1 | 388.471 | 3.9467 | 71.15 | 8 | 29 | 0 | 5 | 0.585821 |
6pdj | 1.81 | 2,019 | ODJ | A | 601 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42nM | P06239 | Tyrosine-protein kinase Lck | COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnn2c1 | 454.49 | 4.04262 | 102.55 | 5 | 34 | 2 | 7 | 0.417252 |
6peb | 2.46 | 2,019 | OE4 | A | 601 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC(c2cccnc2)C1 | 412.449 | 3.5091 | 82.61 | 4 | 31 | 1 | 4 | 0.665084 |
6peb | 2.46 | 2,019 | OE4 | B | 601 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC(c2cccnc2)C1 | 412.449 | 3.5091 | 82.61 | 4 | 31 | 1 | 4 | 0.665084 |
6peb | 2.46 | 2,019 | OE4 | C | 601 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC(c2cccnc2)C1 | 412.449 | 3.5091 | 82.61 | 4 | 31 | 1 | 4 | 0.665084 |
6pet | 2.203 | 2,019 | ODY | A | 601 | ic50 | = | 0.05 | nM | -10.30103 | BindingDB | IC50=0.050000nM | P03372 | Estrogen receptor | CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCC[N@H+]3C[C@@H](CF)C3)cc2)Oc2c(O)cccc21 | 462.541 | 4.0252 | 63.36 | 7 | 34 | 3 | 4 | 0.496339 |
6pet | 2.203 | 2,019 | ODY | B | 601 | ic50 | = | 0.05 | nM | -10.30103 | BindingDB | IC50=0.050000nM | P03372 | Estrogen receptor | CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCC[N@H+]3C[C@@H](CF)C3)cc2)Oc2c(O)cccc21 | 462.541 | 4.0252 | 63.36 | 7 | 34 | 3 | 4 | 0.496339 |
6pf1 | 2.32 | 2,019 | OJ7 | A | 1702 | ic50 | = | 39 | uM | -4.408935 | MOAD | ic50=39.0uM | Q09472 | Histone acetyltransferase p300 | Cc1[nH]c2ccccc2c1-c1ncc(C(F)(F)F)cc1Cl | 310.706 | 5.21052 | 28.68 | 1 | 21 | 1 | 1 | 0.656366 |
6pf1 | 2.32 | 2,019 | OJ7 | B | 1702 | ic50 | = | 39 | uM | -4.408935 | MOAD | ic50=39.0uM | Q09472 | Histone acetyltransferase p300 | Cc1[nH]c2ccccc2c1-c1ncc(C(F)(F)F)cc1Cl | 310.706 | 5.21052 | 28.68 | 1 | 21 | 1 | 1 | 0.656366 |
6pfj | 2.08 | 2,019 | C2E | T | 202 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | A0A3N1Q704,F2RFR7 | RNA polymerase sigma factor,AmfC protein | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
6pfj | 2.08 | 2,019 | C2E | T | 201 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | A0A3N1Q704,F2RFR7 | RNA polymerase sigma factor,AmfC protein | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
6pfm | 2.84 | 2,019 | OGJ | A | 601 | ic50 | = | 0.03 | nM | -10.522879 | BindingDB | IC50=0.030000nM | P03372 | Estrogen receptor | CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCC[N@H+]3C[C@@H](CF)C3)cc2)Oc2ccc(O)cc21 | 462.541 | 4.0252 | 63.36 | 7 | 34 | 3 | 4 | 0.496339 |
6pfm | 2.84 | 2,019 | OGJ | D | 601 | ic50 | = | 0.03 | nM | -10.522879 | BindingDB | IC50=0.030000nM | P03372 | Estrogen receptor | CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCC[N@H+]3C[C@@H](CF)C3)cc2)Oc2ccc(O)cc21 | 462.541 | 4.0252 | 63.36 | 7 | 34 | 3 | 4 | 0.496339 |
6pg1 | 2.01 | 2,020 | O7P | A | 201 | kd | = | 480,000 | nM | -3.318759 | BindingDB | Kd=480000nM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | Cc1cc(Oc2ccc(CC(=O)N3CCN(C)C(=O)C3)cc2)ccc1C#N | 363.417 | 2.5021 | 73.64 | 4 | 27 | 0 | 4 | 0.836545 |
6pg2 | 1.91 | 2,020 | O6Y | A | 201 | kd | = | 365,000 | nM | -3.437707 | BindingDB | Kd=365000nM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N | 336.391 | 3.0603 | 62.56 | 4 | 25 | 0 | 4 | 0.860726 |
6pg3 | 2.04 | 2,019 | OHJ | A | 401 | kd | = | 480 | uM | -3.318759 | MOAD | Kd=480.0uM | P61964 | WD repeat-containing protein 5 | CCCCc1nc(CO)c[nH]1 | 154.213 | 1.2446 | 48.91 | 4 | 11 | 2 | 2 | 0.6852 |
6pg3 | 2.04 | 2,019 | OHJ | B | 401 | kd | = | 480 | uM | -3.318759 | MOAD | Kd=480.0uM | P61964 | WD repeat-containing protein 5 | CCCCc1nc(CO)c[nH]1 | 154.213 | 1.2446 | 48.91 | 4 | 11 | 2 | 2 | 0.6852 |
6pg4 | 1.6 | 2,019 | OHG | A | 401 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | P61964 | WD repeat-containing protein 5 | Cc1nc(CO)c[nH]1 | 112.132 | 0.21042 | 48.91 | 1 | 8 | 2 | 2 | 0.54525 |
6pg5 | 1.99 | 2,019 | OHV | A | 401 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | P61964 | WD repeat-containing protein 5 | O=C(NCCCCc1ncc(CO)[nH]1)OCc1ccccc1 | 303.362 | 2.1511 | 87.24 | 8 | 22 | 3 | 4 | 0.6521 |
6pg6 | 1.68 | 2,019 | OH7 | A | 402 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | P61964 | WD repeat-containing protein 5 | CC(=O)NCCCCc1nc(CO)c[nH]1 | 211.265 | 0.3608 | 78.01 | 6 | 15 | 3 | 3 | 0.594445 |
6pg6 | 1.68 | 2,019 | OH7 | B | 402 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | P61964 | WD repeat-containing protein 5 | CC(=O)NCCCCc1nc(CO)c[nH]1 | 211.265 | 0.3608 | 78.01 | 6 | 15 | 3 | 3 | 0.594445 |
6pg7 | 2.45 | 2,019 | OH4 | A | 401 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P61964 | WD repeat-containing protein 5 | CO[C@@H](CCc1nc(CO)c[nH]1)c1ccccc1 | 246.31 | 2.2223 | 58.14 | 6 | 18 | 2 | 3 | 0.821324 |
6pg8 | 1.67 | 2,019 | OGY | A | 401 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | OCc1c[nH]c(CCCc2ccccc2)n1 | 216.284 | 2.0773 | 48.91 | 5 | 16 | 2 | 2 | 0.803517 |
6pg8 | 1.67 | 2,019 | OGY | B | 401 | kd | = | 140 | uM | -3.853872 | MOAD | Kd=140.0uM | P61964 | WD repeat-containing protein 5 | OCc1c[nH]c(CCCc2ccccc2)n1 | 216.284 | 2.0773 | 48.91 | 5 | 16 | 2 | 2 | 0.803517 |
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