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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2cle | 1.5 | 2,007 | F6F | A | 1268 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE ALPHA CHAIN,TRYPTOPHAN SYNTHASE BETA CHAIN | O=C(NCCOP(=O)([O-])[O-])c1ccc(OC(F)(F)F)cc1 | 327.151 | 0.1603 | 110.75 | 6 | 21 | 1 | 6 | 0.588482 |
2clf | 1.7 | 2,007 | F6F | A | 1269 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE ALPHA CHAIN,TRYPTOPHAN SYNTHASE BETA CHAIN | O=C(NCCOP(=O)([O-])[O-])c1ccc(OC(F)(F)F)cc1 | 327.151 | 0.1603 | 110.75 | 6 | 21 | 1 | 6 | 0.588482 |
2clf | 1.7 | 2,007 | F6F | B | 1396 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE ALPHA CHAIN,TRYPTOPHAN SYNTHASE BETA CHAIN | O=C(NCCOP(=O)([O-])[O-])c1ccc(OC(F)(F)F)cc1 | 327.151 | 0.1603 | 110.75 | 6 | 21 | 1 | 6 | 0.588482 |
2clh | 1.7 | 2,007 | F19 | A | 1268 | kd | = | 87.6 | uM | -4.057496 | MOAD | Kd=87.6uM | P00929,P0A2K1 | Tryptophan synthase alpha chain,Tryptophan synthase beta chain | O=P([O-])([O-])OCCNS(=O)(=O)c1ccc2ccccc2c1 | 329.27 | -0.0366 | 118.59 | 6 | 21 | 1 | 6 | 0.586751 |
2cli | 1.7 | 2,007 | F9F | A | 1269 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE ALPHA CHAIN,TRYPTOPHAN SYNTHASE BETA CHAIN | O=P([O-])([O-])OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 | 363.206 | -0.2912 | 127.82 | 7 | 22 | 1 | 7 | 0.520637 |
2clk | 1.5 | 2,007 | G3H | A | 1268 | kd | = | 164 | uM | -3.785156 | MOAD | Kd=164.0uM | P00929 | TRYPTOPHAN SYNTHASE ALPHA CHAIN | O=C[C@H](O)COP(=O)([O-])[O-] | 168.041 | -2.6085 | 109.72 | 4 | 10 | 1 | 6 | 0.363442 |
2cm7 | 2.1 | 2,006 | IZD | A | 1299 | ic50 | = | 210 | nM | -6.677781 | MOAD | ic50=210.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O | 486.55 | -0.1626 | 164.53 | 9 | 34 | 4 | 6 | 0.384462 |
2cm8 | 2.1 | 2,006 | F16 | A | 1299 | ic50 | = | 1,350 | nM | -5.869666 | MOAD | ic50=1350.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1 | 225.225 | 0.1927 | 83.47 | 1 | 15 | 2 | 4 | 0.714384 |
2cma | 2.3 | 2,006 | F20 | A | 1299 | ic50 | = | 185 | nM | -6.732828 | MOAD | ic50=185.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | NC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 | 548.621 | 1.1313 | 164.53 | 10 | 39 | 4 | 6 | 0.296609 |
2cmb | 1.7 | 2,006 | F17 | A | 1282 | ic50 | = | 65 | nM | -7.187087 | MOAD | ic50=65.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | NC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1 | 691.744 | -0.2296 | 227.77 | 12 | 48 | 5 | 9 | 0.168786 |
2cmc | 2.2 | 2,006 | DFM | A | 1281 | ic50 | = | 1,750 | nM | -5.756962 | MOAD | ic50=1750.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(N)=O | 481.392 | -0.0904 | 164.48 | 10 | 33 | 3 | 6 | 0.401483 |
2cn0 | 1.3 | 2,006 | F25 | H | 1246 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | P00734,P00734 | PROTHROMBIN PRECURSOR,PROTHROMBIN PRECURSOR | NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[N@@H+]32)cc1 | 444.501 | 0.3006 | 76.36 | 5 | 32 | 3 | 1 | 0.458513 |
2cn8 | 2.7 | 2,006 | DBQ | A | 1506 | ic50 | = | 183 | nM | -6.737549 | BindingDB | IC50=183nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | NC1=[NH+]/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1 | 246.25 | -2.6156 | 113.98 | 0 | 18 | 5 | 3 | 0.322925 |
2cne | 1.8 | 2,006 | DFJ | A | 1281 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1 | 685.46 | 0.0954 | 227.67 | 14 | 46 | 3 | 9 | 0.154179 |
2cnf | 2.2 | 2,006 | F32 | A | 1299 | ic50 | = | 240 | nM | -6.619789 | MOAD | ic50=240.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | 503.609 | 4.4593 | 116.84 | 6 | 35 | 3 | 7 | 0.315022 |
2cng | 1.9 | 2,006 | IZE | A | 1299 | ic50 | = | 110 | nM | -6.958607 | MOAD | ic50=110.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | O=C1C[C@@H](c2ccc(C[C@H](NC(=O)C(F)(F)F)c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)S(=O)(=O)N1 | 534.438 | 3.4348 | 121.02 | 5 | 36 | 3 | 5 | 0.433467 |
2cnh | 1.8 | 2,006 | IZB | A | 1300 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | CN1CCOc2cc(S(=O)(=O)N[C@@H](Cc3ccc([C@@H]4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)ccc21 | 581.676 | 2.5446 | 150.56 | 7 | 40 | 3 | 8 | 0.301378 |
2cni | 2.0 | 2,006 | IZF | A | 1301 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | P18031 | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | COC(=O)c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)c(Cl)c1)NS(=O)(=O)c1ccccc1 | 708.211 | 2.9781 | 194.27 | 15 | 47 | 4 | 10 | 0.13477 |
2coi | 1.9 | 2,005 | GBN | A | 420 | ki | = | 3.5 | mM | -2.455932 | MOAD | Ki=3.5mM | P54687,P54687 | branched chain aminotransferase 1, cytosolic,branched chain aminotransferase 1, cytosolic | [NH3+]CC1(CC(=O)[O-])CCCCC1 | 171.24 | -0.6812 | 67.77 | 3 | 12 | 1 | 2 | 0.610936 |
2coi | 1.9 | 2,005 | GBN | B | 420 | ki | = | 3.5 | mM | -2.455932 | MOAD | Ki=3.5mM | P54687,P54687 | branched chain aminotransferase 1, cytosolic,branched chain aminotransferase 1, cytosolic | [NH3+]CC1(CC(=O)[O-])CCCCC1 | 171.24 | -0.6812 | 67.77 | 3 | 12 | 1 | 2 | 0.610936 |
2coj | 2.4 | 2,005 | GBN | B | 420 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | P54687,P54687 | branched chain aminotransferase 1, cytosolic,branched chain aminotransferase 1, cytosolic | [NH3+]CC1(CC(=O)[O-])CCCCC1 | 171.24 | -0.6812 | 67.77 | 3 | 12 | 1 | 2 | 0.610936 |
2coj | 2.4 | 2,005 | GBN | A | 420 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | P54687,P54687 | branched chain aminotransferase 1, cytosolic,branched chain aminotransferase 1, cytosolic | [NH3+]CC1(CC(=O)[O-])CCCCC1 | 171.24 | -0.6812 | 67.77 | 3 | 12 | 1 | 2 | 0.610936 |
2csn | 2.5 | 1,996 | CKI | A | 300 | ki | = | 39 | uM | -4.408935 | MOAD | Ki=39.0uM | P40233 | CASEIN KINASE-1 | [NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12 | 286.764 | 0.4084 | 86.7 | 4 | 18 | 2 | 3 | 0.853272 |
2ctc | 1.4 | 1,994 | HFA | A | 309 | ki | = | 0.13 | mM | -3.886057 | MOAD | Ki=0.13mM | P00730 | CARBOXYPEPTIDASE A | O=C([O-])[C@@H](O)Cc1ccccc1 | 165.168 | -0.6601 | 60.36 | 3 | 12 | 1 | 3 | 0.646406 |
2cv3 | 1.9 | 2,006 | THR-ASP | B | 256-266 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | P00772 | Elastase 1 | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)C[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@H](C(=O)[O-])CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N3 | 1,270.365 | -5.9329 | 467.7 | 10 | 91 | 13 | 18 | 0.084086 |
2cvd | 1.45 | 2,006 | HQL | B | 2401 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | O60760,O60760 | Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase | c1ccc(C(O[C@H]2CC[N@@H+](CCCc3nnn[nH]3)CC2)c2ccccc2)cc1 | 378.5 | 1.9858 | 68.13 | 8 | 28 | 2 | 4 | 0.629025 |
2cvd | 1.45 | 2,006 | HQL | C | 2601 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | O60760,O60760 | Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase | c1ccc(C(O[C@H]2CC[N@@H+](CCCc3nnn[nH]3)CC2)c2ccccc2)cc1 | 378.5 | 1.9858 | 68.13 | 8 | 28 | 2 | 4 | 0.629025 |
2cvd | 1.45 | 2,006 | HQL | D | 2801 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | O60760,O60760,O60760 | Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase | c1ccc(C(O[C@H]2CC[N@@H+](CCCc3nnn[nH]3)CC2)c2ccccc2)cc1 | 378.5 | 1.9858 | 68.13 | 8 | 28 | 2 | 4 | 0.629025 |
2cvd | 1.45 | 2,006 | HQL | A | 2201 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | O60760,O60760 | Glutathione-requiring prostaglandin D synthase,Glutathione-requiring prostaglandin D synthase | c1ccc(C(O[C@H]2CC[N@@H+](CCCc3nnn[nH]3)CC2)c2ccccc2)cc1 | 378.5 | 1.9858 | 68.13 | 8 | 28 | 2 | 4 | 0.629025 |
2d06 | 2.3 | 2,005 | EST | A | 304 | ki | = | 83.2 | uM | -4.079877 | MOAD | Ki=83.2uM | P50225 | Sulfotransferase 1A1 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
2d06 | 2.3 | 2,005 | EST | B | 305 | ki | = | 83.2 | uM | -4.079877 | MOAD | Ki=83.2uM | P50225 | Sulfotransferase 1A1 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
2d09 | 1.8 | 2,005 | FLV | A | 431 | kd | = | 7.3 | uM | -5.136677 | MOAD | Kd=7.3uM | Q9FCA6 | putative cytochrome P450 | O=C1C([O-])=CC(=O)c2c(O)cc(O)cc21 | 205.145 | -0.279 | 97.66 | 0 | 15 | 2 | 5 | 0.606612 |
2d09 | 1.8 | 2,005 | FLV | A | 432 | kd | = | 7.3 | uM | -5.136677 | MOAD | Kd=7.3uM | Q9FCA6 | putative cytochrome P450 | O=C1C([O-])=CC(=O)c2c(O)cc(O)cc21 | 205.145 | -0.279 | 97.66 | 0 | 15 | 2 | 5 | 0.606612 |
2d0e | 2.15 | 2,005 | NQ | A | 409 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q9FCA6 | putative cytochrome P450 | O=C1C=C([O-])C(=O)c2ccccc21 | 173.147 | 0.3098 | 57.2 | 0 | 13 | 0 | 3 | 0.5669 |
2d0e | 2.15 | 2,005 | NQ | A | 410 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q9FCA6 | putative cytochrome P450 | O=C1C=C([O-])C(=O)c2ccccc21 | 173.147 | 0.3098 | 57.2 | 0 | 13 | 0 | 3 | 0.5669 |
2d0k | 1.9 | 2,006 | FOL | A | 1161 | kd | = | 9.51 | uM | -5.021819 | MOAD | Kd=9.51uM | P0ABQ4 | Dihydrofolate reductase | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1 | 439.388 | -2.7142 | 218.94 | 9 | 32 | 4 | 11 | 0.268256 |
2d0k | 1.9 | 2,006 | FOL | B | 2161 | kd | = | 9.51 | uM | -5.021819 | MOAD | Kd=9.51uM | P0ABQ4 | Dihydrofolate reductase | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1 | 439.388 | -2.7142 | 218.94 | 9 | 32 | 4 | 11 | 0.268256 |
2d1n | 2.37 | 2,006 | FA4 | B | 1002 | ki | = | 0.007 | uM | -8.154902 | MOAD | Ki=0.007uM | P45452 | Collagenase 3 | NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)N[C@H](CCCC[NH3+])C(=O)NO | 464.655 | -0.0843 | 169.71 | 18 | 33 | 7 | 3 | 0.052859 |
2d1n | 2.37 | 2,006 | FA4 | A | 1001 | ki | = | 0.007 | uM | -8.154902 | MOAD | Ki=0.007uM | P45452 | Collagenase 3 | NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)N[C@H](CCCC[NH3+])C(=O)NO | 464.655 | -0.0843 | 169.71 | 18 | 33 | 7 | 3 | 0.052859 |
2d1o | 2.02 | 2,006 | FA4 | B | 1002 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P08254,P08254 | Stromelysin-1,Stromelysin-1 | NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)N[C@H](CCCC[NH3+])C(=O)NO | 464.655 | -0.0843 | 169.71 | 18 | 33 | 7 | 3 | 0.052859 |
2d1o | 2.02 | 2,006 | FA4 | A | 1001 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P08254,P08254 | Stromelysin-1,Stromelysin-1 | NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)N[C@H](CCCC[NH3+])C(=O)NO | 464.655 | -0.0843 | 169.71 | 18 | 33 | 7 | 3 | 0.052859 |
2d2v | 2.5 | 2,006 | GLC-GLC | B | 1-2 | ki | = | 100 | mM | -1 | MOAD | Ki=100.0mM | P74325 | hypothetical protein slr0953 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2d3u | 2.0 | 2,006 | CCT | A | 1001 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | Q99AU2 | polyprotein | Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)[O-] | 397.457 | 2.7595 | 110.09 | 5 | 27 | 1 | 6 | 0.711701 |
2d3u | 2.0 | 2,006 | CCT | B | 2001 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | Q99AU2 | polyprotein | Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)[O-] | 397.457 | 2.7595 | 110.09 | 5 | 27 | 1 | 6 | 0.711701 |
2d3z | 1.8 | 2,006 | FIH | A | 2001 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | Q99AU2 | polyprotein | Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)[O-])cc1 | 390.437 | 3.02692 | 86.3 | 5 | 26 | 1 | 5 | 0.725528 |
2d3z | 1.8 | 2,006 | FIH | B | 3001 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | Q99AU2 | polyprotein | Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)[O-])cc1 | 390.437 | 3.02692 | 86.3 | 5 | 26 | 1 | 5 | 0.725528 |
2d41 | 2.1 | 2,006 | SNH | A | 1001 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | Q99AU2 | polyprotein | CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)[O-])s2)s1 | 434.54 | 3.46034 | 103.37 | 6 | 28 | 1 | 7 | 0.598564 |
2d41 | 2.1 | 2,006 | SNH | B | 3001 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | Q99AU2 | polyprotein | CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)[O-])s2)s1 | 434.54 | 3.46034 | 103.37 | 6 | 28 | 1 | 7 | 0.598564 |
2d4n | 1.53 | 2,006 | DUP | A | 777 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P07570 | DU | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
2d82 | NMR | 2,006 | TTR | A | 201 | kd | = | 19,600 | nM | -4.707744 | BindingDB | Kd=19600nM | Q92793 | CREB-binding protein | CC(=O)n1c2c(c3ccccc31)CCCC2=O | 227.263 | 2.8204 | 39.07 | 0 | 17 | 0 | 3 | 0.693805 |
2ddf | 1.7 | 2,006 | INN | B | 2 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | P78536 | ADAM 17 | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC[NH3+])C(C)(C)C | 416.543 | -1.0621 | 164.27 | 11 | 29 | 6 | 5 | 0.186306 |
2ddf | 1.7 | 2,006 | INN | A | 3 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | P78536 | ADAM 17 | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC[NH3+])C(C)(C)C | 416.543 | -1.0621 | 164.27 | 11 | 29 | 6 | 5 | 0.186306 |
2ddy | NMR | 2,007 | MDW | A | 178 | ic50 | = | 3,162 | nM | -5.500038 | BindingDB | IC50=3162nM | P09237 | Matrilysin | COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO)cc1 | 408.432 | 1.2029 | 125.4 | 5 | 28 | 3 | 7 | 0.50138 |
2dg3 | 1.7 | 2,006 | RAP | A | 501 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.600000nM,EC50=30nM,Ki=0.20nM | P62942 | FK506-binding protein 1A | 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 |
2dg4 | 1.7 | 2,006 | RAP | A | 501 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.600000nM,EC50=30nM,Ki=0.20nM | P62942 | FK506-binding protein 1A | 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 |
2dg9 | 1.7 | 2,006 | RAP | A | 501 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=0.600000nM,EC50=30nM,Ki=0.20nM | P62942 | FK506-binding protein 1A | 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 |
2dkn | 1.8 | 2,006 | NAI | A | 4000 | kd | = | 8.8 | uM | -5.055517 | MOAD | Kd=8.8uM | Q59718,Q59718 | 3-alpha-hydroxysteroid dehydrogenase,3-alpha-hydroxysteroid dehydrogenase | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
2dm5 | 1.7 | 2,006 | ODI | A | 312 | kd | = | 1,011.8 | uM | -2.994905 | MOAD | Kd=1011.8uM | P11589 | Major Urinary Protein | OCCCCCCCCO | 146.23 | 1.3116 | 40.46 | 7 | 10 | 2 | 2 | 0.531582 |
2dm6 | 2.0 | 2,006 | IMN | A | 1401 | ic50 | = | 97.9 | uM | -4.009217 | MOAD | ic50=97.9uM | Q9EQZ5,Q9EQZ5 | NADP-dependent leukotriene B4 12-hydroxydehydrogenase,NADP-dependent leukotriene B4 12-hydroxydehydrogenase | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
2doo | 2.43 | 2,006 | C4H | A | 601 | kd | = | 67 | nM | -7.173925 | MOAD | Kd=67.0nM | P52699,P52699 | BETA-LACTAMASE IMP-1,BETA-LACTAMASE IMP-1 | CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12 | 409.577 | 2.4004 | 78.51 | 10 | 27 | 3 | 5 | 0.415924 |
2doo | 2.43 | 2,006 | C4H | B | 602 | kd | = | 67 | nM | -7.173925 | MOAD | Kd=67.0nM | P52699,P52699 | BETA-LACTAMASE IMP-1,BETA-LACTAMASE IMP-1 | CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12 | 409.577 | 2.4004 | 78.51 | 10 | 27 | 3 | 5 | 0.415924 |
2dqt | 1.8 | 2,006 | CPD | H | 501 | ki | = | 50 | nM | -7.30103 | MOAD | Ki=50.0nM | P18527,A2NHM3 | IMMUNOGLOBULIN 6D9,IMMUNOGLOBULIN 6D9 | CCNC(=O)N(CCC[NH+](C)C)[P@](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO)NC(=O)C(Cl)Cl | 744.512 | 3.3935 | 184.65 | 17 | 48 | 5 | 8 | 0.070684 |
2dqu | 1.7 | 2,006 | CPD | H | 501 | ki | = | 50 | nM | -7.30103 | MOAD | Ki=50.0nM | P18527,A2NHM3 | IMMUNOGLOBULIN 6D9,IMMUNOGLOBULIN 6D9 | CCNC(=O)N(CCC[NH+](C)C)[P@](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO)NC(=O)C(Cl)Cl | 744.512 | 3.3935 | 184.65 | 17 | 48 | 5 | 8 | 0.070684 |
2drc | 1.9 | 1,994 | MTX | A | 161 | kd | = | 0.13 | nM | -9.886057 | MOAD | Kd=0.13nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,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 |
2drc | 1.9 | 1,994 | MTX | B | 161 | kd | = | 0.13 | nM | -9.886057 | MOAD | Kd=0.13nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,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 |
2dri | 1.6 | 1,995 | RIP | A | 272 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P02925 | D-RIBOSE-BINDING PROTEIN | O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
2ds1 | 2.0 | 2,007 | 1CD | A | 501 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | P24941 | Cell division protein kinase 2 | C[C@@H]1C[C@H]2C[N@H+]1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2 | 404.45 | 0.6712 | 97.21 | 0 | 30 | 3 | 5 | 0.40138 |
2du8 | 2.5 | 2,006 | FAD | J | 3351 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P14920 | D-amino-acid oxidase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
2du8 | 2.5 | 2,006 | FAD | A | 351 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P14920 | D-amino-acid oxidase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
2du8 | 2.5 | 2,006 | FAD | B | 1351 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P14920 | D-amino-acid oxidase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
2du8 | 2.5 | 2,006 | FAD | G | 2351 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P14920 | D-amino-acid oxidase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
2dua | 2.0 | 2,006 | OXL | A | 291 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | Q84G06 | Phosphonopyruvate hydrolase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
2duv | 2.2 | 2,007 | 371 | A | 501 | ic50 | = | 0.087 | uM | -7.060481 | MOAD | ic50=0.087uM | P24941 | Cell division protein kinase 2 | Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1 | 403.412 | 2.42512 | 128.28 | 2 | 28 | 3 | 7 | 0.560627 |
2dux | 1.6 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2duz | 1.6 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2dv0 | 1.62 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2dw7 | 2.5 | 2,006 | SRT | M | 1013 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | P | 1016 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | O | 1015 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | N | 1014 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | L | 1012 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | K | 1011 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | I | 1009 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | H | 1008 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | J | 1010 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | F | 1006 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | G | 1007 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | E | 1005 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | D | 1004 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | C | 1003 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | B | 1002 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dw7 | 2.5 | 2,006 | SRT | A | 1001 | ki | = | 20 | uM | -4.69897 | MOAD | Ki=20.0uM | Q89FH0,Q89FH0 | Bll6730 protein,Bll6730 protein | O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
2dwo | 2.25 | 2,007 | PEP | A | 701 | ki | = | 8.3 | uM | -5.080922 | MOAD | Ki=8.3uM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 3 | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
2dxs | 2.2 | 2,006 | JTP | A | 1000 | ic50 | = | 0.046 | uM | -7.337242 | MOAD | ic50=0.046uM | P26663 | Genome polyprotein | CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)[O-] | 445.539 | 4.0067 | 83.39 | 4 | 33 | 1 | 5 | 0.657844 |
2dxs | 2.2 | 2,006 | JTP | B | 2000 | ic50 | = | 0.046 | uM | -7.337242 | MOAD | ic50=0.046uM | P26663 | Genome polyprotein | CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)[O-] | 445.539 | 4.0067 | 83.39 | 4 | 33 | 1 | 5 | 0.657844 |
2e1w | 2.5 | 2,006 | FR6 | A | 1 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P56658 | Adenosine deaminase | C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1 | 323.396 | 2.6899 | 81.14 | 6 | 24 | 2 | 4 | 0.731585 |
2e22 | 2.4 | 2,007 | MAN | A | 1001 | ki | = | 837 | mM | -0.077275 | MOAD | Ki=837.0mM | Q9AQS0 | Xanthan lyase | 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 |
2e27 | 1.7 | 2,007 | AB0 | H | 6001 | kd | = | 0 | M | -9.346353 | MOAD | Ka=2220000000.0M^-1 | null | null | COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(=O)[O-] | 343.352 | -1.2536 | 106.51 | 5 | 24 | 1 | 8 | 0.487283 |
2e2b | 2.2 | 2,007 | 406 | A | 1001 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[N@@H+]3CC[C@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1 | 578.643 | 2.55842 | 101.57 | 8 | 42 | 4 | 6 | 0.25658 |
2e2b | 2.2 | 2,007 | 406 | B | 1002 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[N@@H+]3CC[C@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1 | 578.643 | 2.55842 | 101.57 | 8 | 42 | 4 | 6 | 0.25658 |
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