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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2am1 | 2.5 | 2,006 | 1LG | A | 1000 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | Q8DNV6 | UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein | N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCCC2 | 500.429 | 4.07858 | 99.5 | 4 | 31 | 1 | 6 | 0.682334 |
2am2 | 2.8 | 2,006 | 2LG | A | 1000 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | Q8DNV6 | UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein | CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1 | 437.974 | 4.04468 | 90.27 | 6 | 28 | 1 | 5 | 0.737682 |
2am4 | 1.7 | 2,006 | U2F | A | 449 | ki | = | 190 | uM | -3.721246 | MOAD | Ki=190.0uM | P27115 | Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 566.277 | -5.0805 | 282.42 | 9 | 36 | 6 | 17 | 0.152459 |
2am9 | 1.64 | 2,006 | TES | A | 1000 | ki | = | 3.2 | nM | -8.49485 | BindingDB | IC50=2.7nM,Ki=3.2nM,EC50=1.1nM | P10275 | Androgen receptor | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
2ama | 1.9 | 2,006 | DHT | A | 1001 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
2amt | 2.3 | 2,006 | 1AA | E | 4901 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O)c(=O)n1 | 564.337 | -2.1295 | 270.87 | 11 | 37 | 4 | 17 | 0.098154 |
2amt | 2.3 | 2,006 | 1AA | E | 5901 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O)c(=O)n1 | 564.337 | -2.1295 | 270.87 | 11 | 37 | 4 | 17 | 0.098154 |
2amt | 2.3 | 2,006 | 1AA | D | 6901 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O)c(=O)n1 | 564.337 | -2.1295 | 270.87 | 11 | 37 | 4 | 17 | 0.098154 |
2amt | 2.3 | 2,006 | 1AA | C | 2901 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O)c(=O)n1 | 564.337 | -2.1295 | 270.87 | 11 | 37 | 4 | 17 | 0.098154 |
2amt | 2.3 | 2,006 | 1AA | A | 1901 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O)c(=O)n1 | 564.337 | -2.1295 | 270.87 | 11 | 37 | 4 | 17 | 0.098154 |
2amt | 2.3 | 2,006 | 1AA | C | 3901 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | P62617,P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O)c(=O)n1 | 564.337 | -2.1295 | 270.87 | 11 | 37 | 4 | 17 | 0.098154 |
2amv | 2.3 | 1,998 | BIN | A | 930 | ki | = | 1.6 | nM | -8.79588 | MOAD | Ki=1.6nM | P00489 | PROTEIN (GLYCOGEN PHOSPHORYLASE) | CC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)[O-])c1C(=O)[O-] | 404.826 | 0.91502 | 110.44 | 6 | 28 | 0 | 6 | 0.522496 |
2an5 | 2.5 | 2,006 | TTL | A | 1401 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | [NH3+][C@H]1CCc2ccccc2[C@@H]1O | 164.228 | 0.2767 | 47.87 | 0 | 12 | 2 | 1 | 0.568087 |
2an5 | 2.5 | 2,006 | TTL | B | 2401 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | P11086,P11086 | Phenylethanolamine N-methyltransferase,Phenylethanolamine N-methyltransferase | [NH3+][C@H]1CCc2ccccc2[C@@H]1O | 164.228 | 0.2767 | 47.87 | 0 | 12 | 2 | 1 | 0.568087 |
2anj | 2.1 | 2,005 | KAI | A | 999 | ki | = | 3,690 | nM | -5.432974 | BindingDB | EC50=380000nM,Ki=3690nM | P19491 | Glutamate receptor 2 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
2ank | 2.46 | 2,006 | N12 | H | 501 | ic50 | = | 47.3 | nM | -7.325139 | MOAD | ic50=47.3nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)[NH2+]CC(=O)[O-])CCCC2)cn1 | 473.598 | -2.7565 | 179.44 | 11 | 34 | 5 | 5 | 0.171521 |
2anm | 2.4 | 2,006 | CDO | H | 1001 | ic50 | = | 1.8 | nM | -8.744727 | MOAD | ic50=1.8nM | P00734,P00734 | thrombin,thrombin | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cn1 | 457.555 | -3.4185 | 170.65 | 10 | 33 | 4 | 5 | 0.16188 |
2ano | 2.68 | 2,006 | 817 | A | 400 | ic50 | = | 4,300 | nM | -5.366532 | BindingDB | IC50=4300nM | P0ABQ4 | Dihydrofolate reductase | NC(=[NH2+])NC(=[NH2+])SCc1cccc(C(F)(F)F)c1 | 278.303 | -1.2829 | 89.23 | 2 | 18 | 4 | 1 | 0.401061 |
2anq | 2.13 | 2,006 | C1A | A | 500 | ic50 | = | 0.075 | uM | -7.124939 | MOAD | ic50=0.075uM | P0ABQ4 | Dihydrofolate reductase | Cc1cc(CSC(=[NH2+])NC(N)=[NH2+])c(C)cc1CSC(=[NH2+])NC(N)=[NH2+] | 370.552 | -5.67316 | 178.46 | 4 | 24 | 8 | 2 | 0.193206 |
2ans | 2.5 | 1,999 | 2AN | A | 201 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P04117 | ADIPOCYTE LIPID-BINDING PROTEIN | O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12 | 298.343 | 3.4875 | 69.23 | 3 | 21 | 1 | 4 | 0.751458 |
2ans | 2.5 | 1,999 | 2AN | B | 202 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P04117,P04117 | ADIPOCYTE LIPID-BINDING PROTEIN,ADIPOCYTE LIPID-BINDING PROTEIN | O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12 | 298.343 | 3.4875 | 69.23 | 3 | 21 | 1 | 4 | 0.751458 |
2anz | 1.75 | 2,006 | 26D | A | 500 | kd | = | 0.06 | mM | -4.221849 | MOAD | Kd=0.06mM | P00431 | Cytochrome c peroxidase, mitochondrial | Nc1cccc(N)n1 | 109.132 | 0.246 | 64.93 | 0 | 8 | 2 | 3 | 0.501405 |
2ao6 | 1.89 | 2,005 | R18 | A | 1001 | kd | = | 0.99 | nM | -9.004365 | BindingDB | Kd=0.99nM,IC50=0.302000nM,EC50=0.013000nM,Ki=0.400000nM | P10275 | androgen receptor | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C | 284.399 | 3.7194 | 37.3 | 0 | 21 | 1 | 2 | 0.735848 |
2aoe | 1.54 | 2,006 | 0Q4 | B | 301 | ki | = | 0.024 | uM | -7.619789 | MOAD | Ki=0.024uM | P04587,P04587 | POL POLYPROTEIN,POL POLYPROTEIN | CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O | 834.077 | -5.4332 | 336.61 | 29 | 59 | 11 | 8 | 0.020677 |
2aog | 1.1 | 2,006 | 2NC | A | 400 | ki | = | 0.53 | uM | -6.275724 | MOAD | Ki=0.53uM | P04587,P04587 | HIV-1 PROTEASE (RETROPEPSIN),HIV-1 PROTEASE (RETROPEPSIN) | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
2aot | 1.9 | 2,005 | SAH | A | 500 | ki | = | 18,100 | nM | -4.742321 | BindingDB | Ki=18100nM | P50135 | Histamine N-methyltransferase | 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 |
2aot | 1.9 | 2,005 | SAH | B | 501 | ki | = | 18,100 | nM | -4.742321 | BindingDB | Ki=18100nM | P50135 | Histamine N-methyltransferase | 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 |
2aov | 2.48 | 2,005 | C2M | A | 401 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P50135 | Histamine N-methyltransferase | Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | 269.135 | 2.92322 | 77.82 | 1 | 17 | 2 | 4 | 0.833846 |
2aov | 2.48 | 2,005 | C2M | B | 400 | ki | = | 91 | nM | -7.040959 | MOAD | Ki=91.0nM | P50135 | Histamine N-methyltransferase | Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | 269.135 | 2.92322 | 77.82 | 1 | 17 | 2 | 4 | 0.833846 |
2apc | 1.5 | 2,006 | UDM | A | 449 | ki | = | 28 | uM | -4.552842 | MOAD | Ki=28.0uM | P27115 | Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | 603.367 | -5.803 | 302.29 | 10 | 39 | 7 | 17 | 0.122502 |
2aq7 | 2.3 | 2,006 | TL5 | A | 600 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P0A953,P0A953 | 3-oxoacyl-[acyl-carrier-protein] synthase I,3-oxoacyl-[acyl-carrier-protein] synthase I | C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-] | 223.317 | 2.1752 | 40.13 | 2 | 15 | 0 | 3 | 0.673566 |
2aq7 | 2.3 | 2,006 | TL5 | B | 601 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P0A953,P0A953 | 3-oxoacyl-[acyl-carrier-protein] synthase I,3-oxoacyl-[acyl-carrier-protein] synthase I | C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-] | 223.317 | 2.1752 | 40.13 | 2 | 15 | 0 | 3 | 0.673566 |
2aq7 | 2.3 | 2,006 | TL5 | D | 603 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P0A953,P0A953 | 3-oxoacyl-[acyl-carrier-protein] synthase I,3-oxoacyl-[acyl-carrier-protein] synthase I | C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-] | 223.317 | 2.1752 | 40.13 | 2 | 15 | 0 | 3 | 0.673566 |
2aq8 | 1.92 | 2,006 | NAI | A | 270 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | P9WGR1 | Enoyl-Acyl-carrier-protein reductase | 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 |
2aqb | 2.19 | 2,006 | TL6 | B | 601 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P0A953,P0A953 | 3-oxoacyl-[acyl-carrier-protein] synthase I,3-oxoacyl-[acyl-carrier-protein] synthase I | C=C/C=C/[C@@]1(C)SC(=O)C(C)=C1[O-] | 195.263 | 1.395 | 40.13 | 2 | 13 | 0 | 3 | 0.62513 |
2aqb | 2.19 | 2,006 | TL6 | A | 600 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P0A953,P0A953 | 3-oxoacyl-[acyl-carrier-protein] synthase I,3-oxoacyl-[acyl-carrier-protein] synthase I | C=C/C=C/[C@@]1(C)SC(=O)C(C)=C1[O-] | 195.263 | 1.395 | 40.13 | 2 | 13 | 0 | 3 | 0.62513 |
2aqb | 2.19 | 2,006 | TL6 | D | 602 | ic50 | = | 500 | uM | -3.30103 | MOAD | ic50=500.0uM | P0A953,P0A953 | 3-oxoacyl-[acyl-carrier-protein] synthase I,3-oxoacyl-[acyl-carrier-protein] synthase I | C=C/C=C/[C@@]1(C)SC(=O)C(C)=C1[O-] | 195.263 | 1.395 | 40.13 | 2 | 13 | 0 | 3 | 0.62513 |
2aqh | 2.01 | 2,006 | NAI | A | 270 | kd | = | 14.9 | uM | -4.826814 | MOAD | Kd=14.9uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 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 |
2aqi | 2.2 | 2,006 | NAI | A | 270 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 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 |
2aqk | 2.3 | 2,006 | NAI | A | 270 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 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 |
2aqu | 2.0 | 2,006 | DR7 | B | 300 | ki | = | 0.48 | nM | -9.318759 | MOAD | Ki=0.48nM | P03366,P03366 | HIV-1 Protease,HIV-1 Protease | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 704.869 | 4.2116 | 171.22 | 14 | 51 | 5 | 9 | 0.154312 |
2arc | 1.5 | 1,997 | ARA | A | 171 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | P0A9E0 | ARABINOSE OPERON REGULATORY 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 |
2arc | 1.5 | 1,997 | ARA | B | 171 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | P0A9E0 | ARABINOSE OPERON REGULATORY 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 |
2are | 1.8 | 2,006 | MAN | A | 253 | kd | = | 0.000526 | M | -3.278754 | MOAD | Ka=1900.0M^-1 | Q8GSD2 | lectin | 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 |
2are | 1.8 | 2,006 | MAN | B | 253 | kd | = | 0.000526 | M | -3.278754 | MOAD | Ka=1900.0M^-1 | Q8GSD2 | lectin | 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 |
2arm | 1.23 | 2,005 | OIN | A | 401 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P59071 | Phospholipase A2 VRV-PL-VIIIa | C[N@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2 | 290.383 | 0.5138 | 50.97 | 4 | 21 | 2 | 3 | 0.794755 |
2as1 | 1.55 | 2,006 | TP5 | A | 500 | kd | = | 0.02 | mM | -4.69897 | MOAD | Kd=0.02mM | P00431 | Cytochrome c peroxidase, mitochondrial | NC(=[NH2+])c1ccsc1 | 127.192 | -0.7875 | 51.61 | 1 | 8 | 2 | 1 | 0.376892 |
2as3 | 1.4 | 2,006 | IPH | A | 500 | kd | = | 4.1 | mM | -2.387216 | MOAD | Kd=4.1mM | P00431 | Cytochrome c peroxidase, mitochondrial | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
2as4 | 1.3 | 2,006 | 3FA | A | 700 | kd | = | 7.7 | mM | -2.113509 | MOAD | Kd=7.7mM | P00431 | Cytochrome c peroxidase, mitochondrial | Oc1cccc(F)c1O | 128.102 | 1.2369 | 40.46 | 0 | 9 | 2 | 2 | 0.515786 |
2as4 | 1.3 | 2,006 | 3FA | A | 500 | kd | = | 7.7 | mM | -2.113509 | MOAD | Kd=7.7mM | P00431 | Cytochrome c peroxidase, mitochondrial | Oc1cccc(F)c1O | 128.102 | 1.2369 | 40.46 | 0 | 9 | 2 | 2 | 0.515786 |
2ast | 2.3 | 2,005 | ALA-LYS | D | 4181-4190 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | P61024,Q13309 | Cyclin-dependent kinases regulatory subunit 1,S-phase kinase-associated protein 2 | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])[C@@H](C)OP(=O)([O-])[O-] | 1,123.146 | -12.6304 | 552.03 | 37 | 77 | 13 | 19 | 0.02029 |
2ath | 2.28 | 2,006 | 3EA | A | 1001 | ic50 | = | 0.152 | uM | -6.818156 | MOAD | ic50=0.152uM | P37231 | Peroxisome proliferator activated receptor gamma | CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2c(C(F)(F)F)noc12 | 475.443 | 4.3516 | 89.55 | 10 | 34 | 0 | 7 | 0.316965 |
2ath | 2.28 | 2,006 | 3EA | B | 1002 | ic50 | = | 0.152 | uM | -6.818156 | MOAD | ic50=0.152uM | P37231 | Peroxisome proliferator activated receptor gamma | CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2c(C(F)(F)F)noc12 | 475.443 | 4.3516 | 89.55 | 10 | 34 | 0 | 7 | 0.316965 |
2ati | 1.9 | 2,006 | IHU | A | 848 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl | 338.722 | 3.1552 | 87.66 | 3 | 23 | 3 | 4 | 0.801859 |
2ati | 1.9 | 2,006 | IHU | B | 848 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl | 338.722 | 3.1552 | 87.66 | 3 | 23 | 3 | 4 | 0.801859 |
2avm | 1.1 | 2,006 | 2NC | B | 300 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | P04587,P04587 | HIV-1 protease,HIV-1 protease | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
2avo | 1.1 | 2,006 | MK1 | B | 902 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | null | null | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
2avq | 1.3 | 2,006 | 2NC | B | 300 | ki | = | 41 | uM | -4.387216 | MOAD | Ki=41.0uM | P04587,P04587 | Pol polyprotein,Pol polyprotein | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
2avs | 1.1 | 2,006 | MK1 | B | 902 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | P04587,P04587 | Pol polyprotein,Pol polyprotein | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
2avv | 1.5 | 2,006 | MK1 | E | 902 | ki | = | 0.55 | nM | -9.259637 | MOAD | Ki=0.55nM | P04587,P04587 | Pol polyprotein,Pol polyprotein | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
2avv | 1.5 | 2,006 | MK1 | A | 901 | ki | = | 0.55 | nM | -9.259637 | MOAD | Ki=0.55nM | P04587,P04587,P04587 | Pol polyprotein,Pol polyprotein,Pol polyprotein | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
2aw1 | 1.46 | 2,006 | COX | A | 264 | ki | = | 43 | nM | -7.366532 | MOAD | Ki=43.0nM | P00918 | Carbonic anhydrase II | Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | 314.366 | 2.96442 | 86.19 | 3 | 22 | 1 | 4 | 0.804935 |
2ax6 | 1.5 | 2,005 | HFT | A | 1 | ki | = | 43 | nM | -7.366532 | BindingDB | IC50=26nM,Ki=43nM | P10275 | Androgen receptor | CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 292.213 | 2.323 | 92.47 | 3 | 20 | 2 | 4 | 0.660191 |
2ax7 | 1.9 | 2,005 | FHM | A | 1 | ki | = | 6.1 | nM | -8.21467 | BindingDB | Ki=6.1nM | P10275 | Androgen receptor | C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 402.3 | 3.5212 | 101.7 | 6 | 28 | 2 | 5 | 0.437398 |
2ax8 | 1.7 | 2,005 | FHM | A | 1 | ki | = | 6.1 | nM | -8.21467 | BindingDB | Ki=6.1nM | P10275 | Androgen receptor | C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 402.3 | 3.5212 | 101.7 | 6 | 28 | 2 | 5 | 0.437398 |
2ax9 | 1.65 | 2,005 | BHM | A | 1 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P10275 | Androgen receptor | C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 371.109 | 2.698 | 92.47 | 4 | 21 | 2 | 4 | 0.483696 |
2axa | 1.8 | 2,005 | FHM | A | 1 | ki | = | 6.1 | nM | -8.21467 | MOAD | Ki=6.1nM | P10275 | Androgen receptor | C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 402.3 | 3.5212 | 101.7 | 6 | 28 | 2 | 5 | 0.437398 |
2axi | 1.4 | 2,006 | PRO-DPR | B | 20-29 | ic50 | = | 140 | nM | -6.853872 | MOAD | ic50=140.0nM | Q00987 | Ubiquitin-protein ligase E3 Mdm2 | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC1=O | 1,378.915 | -1.3065 | 425.39 | 18 | 99 | 10 | 16 | 0.047782 |
2ay1 | 2.2 | 1,999 | AHC | B | 414 | kd | = | 5.14 | mM | -2.289037 | MOAD | Kd=5.14mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | Nc1ccc(CCC(=O)[O-])cc1 | 164.184 | -0.0487 | 66.15 | 3 | 12 | 1 | 3 | 0.636827 |
2ay2 | 2.4 | 1,999 | CXP | B | 414 | kd | = | 13.1 | mM | -1.882729 | MOAD | Kd=13.1mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | O=C([O-])CCC1CCCCC1 | 155.217 | 1.0968 | 40.13 | 3 | 11 | 0 | 2 | 0.611868 |
2ay3 | 2.4 | 1,999 | MPP | A | 414 | kd | = | 0.28 | mM | -3.552842 | MOAD | Kd=0.28mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | COc1ccc(CCC(=O)[O-])cc1OC | 209.221 | 0.3863 | 58.59 | 5 | 15 | 0 | 4 | 0.703332 |
2ay3 | 2.4 | 1,999 | MPP | B | 414 | kd | = | 0.28 | mM | -3.552842 | MOAD | Kd=0.28mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | COc1ccc(CCC(=O)[O-])cc1OC | 209.221 | 0.3863 | 58.59 | 5 | 15 | 0 | 4 | 0.703332 |
2ay4 | 2.2 | 1,999 | PPT | B | 414 | kd | = | 1.24 | mM | -2.906578 | MOAD | Kd=1.24mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | Cc1ccc(CCC(=O)[O-])cc1 | 163.196 | 0.67752 | 40.13 | 3 | 12 | 0 | 2 | 0.656927 |
2ay5 | 2.4 | 1,999 | IOP | B | 414 | kd | = | 2.6 | mM | -2.585027 | MOAD | Kd=2.6mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | O=C([O-])CCc1c[nH]c2ccccc12 | 188.206 | 0.8504 | 55.92 | 3 | 14 | 1 | 2 | 0.775879 |
2ay6 | 2.2 | 1,999 | 3IB | B | 414 | kd | = | 0.78 | mM | -3.107905 | MOAD | Kd=0.78mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | O=C([O-])CCCc1c[nH]c2ccccc12 | 202.233 | 1.2405 | 55.92 | 4 | 15 | 1 | 2 | 0.81051 |
2ay8 | 2.2 | 1,999 | 4TB | B | 414 | kd | = | 5.8 | mM | -2.236572 | MOAD | Kd=5.8mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | O=C([O-])CCCc1cccs1 | 169.225 | 0.8207 | 40.13 | 4 | 11 | 0 | 3 | 0.669142 |
2ay8 | 2.2 | 1,999 | 4TB | A | 414 | kd | = | 5.8 | mM | -2.236572 | MOAD | Kd=5.8mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | O=C([O-])CCCc1cccs1 | 169.225 | 0.8207 | 40.13 | 4 | 11 | 0 | 3 | 0.669142 |
2ay9 | 2.5 | 1,999 | 5PV | A | 414 | kd | = | 6.9 | mM | -2.161151 | MOAD | Kd=6.9mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | O=C([O-])CCCCc1ccccc1 | 177.223 | 1.1493 | 40.13 | 5 | 13 | 0 | 2 | 0.632816 |
2ay9 | 2.5 | 1,999 | 5PV | B | 414 | kd | = | 6.9 | mM | -2.161151 | MOAD | Kd=6.9mM | P95468,P95468 | AROMATIC AMINO ACID AMINOTRANSFERASE,AROMATIC AMINO ACID AMINOTRANSFERASE | O=C([O-])CCCCc1ccccc1 | 177.223 | 1.1493 | 40.13 | 5 | 13 | 0 | 2 | 0.632816 |
2ayl | 2.0 | 2,006 | FLP | A | 1701 | ki | = | 1,000 | nM | -6 | BindingDB | IC50=150nM,Ki=1000nM | P05979 | Prostaglandin G/H synthase 1 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
2ayl | 2.0 | 2,006 | FLP | B | 2701 | ki | = | 1,000 | nM | -6 | BindingDB | IC50=150nM,Ki=1000nM | P05979 | Prostaglandin G/H synthase 1 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
2ayp | 2.9 | 2,006 | 43A | A | 270 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(-c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1O | 332.359 | 3.8886 | 74.35 | 3 | 25 | 3 | 3 | 0.6371 |
2ayr | 1.9 | 2,005 | L4G | A | 201 | ki | = | 0.51 | nM | -9.29243 | MOAD | Ki=0.51nM | P03372 | Estrogen receptor | CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)cc1 | 518.655 | 4.8558 | 77.27 | 8 | 37 | 2 | 5 | 0.348586 |
2az5 | 2.1 | 2,005 | 307 | A | 1 | ic50 | = | 22 | uM | -4.657577 | MOAD | ic50=22.0uM | P01375,P01375,P01375 | Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Contains: Tumor necrosis factor, membrane form; Tumor necrosis factor, soluble form],Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Contains: Tumor necro... | Cc1cc2occ(C[N@H+](C)CC[N@@H+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C | 549.637 | 4.10214 | 44.02 | 8 | 40 | 2 | 3 | 0.30627 |
2az5 | 2.1 | 2,005 | 307 | C | 2 | ic50 | = | 22 | uM | -4.657577 | MOAD | ic50=22.0uM | P01375,P01375,P01375 | Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Contains: Tumor necrosis factor, membrane form; Tumor necrosis factor, soluble form],Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Contains: Tumor necro... | Cc1cc2occ(C[N@H+](C)CC[N@@H+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C | 549.637 | 4.10214 | 44.02 | 8 | 40 | 2 | 3 | 0.30627 |
2azr | 2.0 | 2,005 | 982 | A | 301 | ki | = | 230 | uM | -3.638272 | MOAD | Ki=230.0uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc2ncccc12 | 251.219 | -1.2115 | 102.38 | 4 | 17 | 0 | 7 | 0.675058 |
2b07 | 2.1 | 2,005 | 598 | A | 301 | ki | = | 0.37 | uM | -6.431798 | MOAD | Ki=0.37uM | P18031 | Tyrosine-protein phosphatase, non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12 | 558.659 | 2.0145 | 138.9 | 9 | 37 | 1 | 10 | 0.329233 |
2b0m | 2.0 | 2,005 | 201 | A | 401 | ki | = | 2,800 | nM | -5.552842 | BindingDB | Ki=2800nM | Q02127 | Dihydroorotate dehydrogenase, mitochondrial | NC(=O)c1cc(C(=O)[O-])cc(-c2ccc(-c3ccccc3)cc2)c1 | 316.336 | 2.483 | 83.22 | 4 | 24 | 1 | 3 | 0.802351 |
2b1g | 2.1 | 2,006 | 13A | D | 601 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 320.283 | -3.1053 | 163.01 | 2 | 21 | 5 | 9 | 0.382227 |
2b1g | 2.1 | 2,006 | 13A | A | 600 | ki | = | 0.23 | uM | -6.638272 | MOAD | Ki=0.23uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 320.283 | -3.1053 | 163.01 | 2 | 21 | 5 | 9 | 0.382227 |
2b1i | 2.02 | 2,006 | 93A | A | 701 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 398.246 | -4.2523 | 215.2 | 4 | 25 | 4 | 12 | 0.356095 |
2b1i | 2.02 | 2,006 | 93A | A | 600 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 398.246 | -4.2523 | 215.2 | 4 | 25 | 4 | 12 | 0.356095 |
2b1i | 2.02 | 2,006 | 93A | B | 601 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 398.246 | -4.2523 | 215.2 | 4 | 25 | 4 | 12 | 0.356095 |
2b1i | 2.02 | 2,006 | 93A | B | 700 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P31335,P31335 | Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH | O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 398.246 | -4.2523 | 215.2 | 4 | 25 | 4 | 12 | 0.356095 |
2b1p | 1.9 | 2,006 | AIZ | A | 501 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P53779 | Mitogen-activated protein kinase 10 | C[NH+](C)CCCC(=O)Nc1cc(C(=O)[O-])cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1 | 491.979 | 2.8536 | 114.38 | 9 | 35 | 4 | 5 | 0.287293 |
2b1q | 2.2 | 2,006 | GLC-GLC | B | 1-2 | ki | = | 26 | mM | -1.585027 | MOAD | Ki=26.0mM | P74325 | hypothetical protein slr0953 | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2b1r | 2.2 | 2,006 | BGC-BGC | B | 1-2 | ki | = | 101 | mM | -0.995679 | MOAD | Ki=101.0mM | 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 |
2b1v | 1.8 | 2,006 | 458 | A | 201 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P03372 | Estrogen receptor | CC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2 | 260.333 | 2.7985 | 49.69 | 2 | 19 | 2 | 3 | 0.803873 |
2b1v | 1.8 | 2,006 | 458 | B | 202 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P03372 | Estrogen receptor | CC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2 | 260.333 | 2.7985 | 49.69 | 2 | 19 | 2 | 3 | 0.803873 |
2b1z | 1.78 | 2,006 | 17M | A | 201 | ic50 | = | 79 | nM | -7.102373 | MOAD | ic50=79.0nM | P03372 | Estrogen receptor | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@]2(C)O | 282.383 | 4.1263 | 40.46 | 0 | 21 | 2 | 2 | 0.762565 |
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