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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1upf | 2.3 | 1,999 | URF | A | 999 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q26998,Q26998,Q26998 | URACIL PHOSPHORIBOSYLTRANSFERASE,URACIL PHOSPHORIBOSYLTRANSFERASE,URACIL PHOSPHORIBOSYLTRANSFERASE | O=c1[nH]cc(F)c(=O)[nH]1 | 130.078 | -0.7977 | 65.72 | 0 | 9 | 2 | 2 | 0.482565 |
1upf | 2.3 | 1,999 | URF | B | 999 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q26998,Q26998 | URACIL PHOSPHORIBOSYLTRANSFERASE,URACIL PHOSPHORIBOSYLTRANSFERASE | O=c1[nH]cc(F)c(=O)[nH]1 | 130.078 | -0.7977 | 65.72 | 0 | 9 | 2 | 2 | 0.482565 |
1upf | 2.3 | 1,999 | URF | C | 999 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q26998,Q26998 | URACIL PHOSPHORIBOSYLTRANSFERASE,URACIL PHOSPHORIBOSYLTRANSFERASE | O=c1[nH]cc(F)c(=O)[nH]1 | 130.078 | -0.7977 | 65.72 | 0 | 9 | 2 | 2 | 0.482565 |
1upf | 2.3 | 1,999 | URF | D | 999 | ki | = | 25 | uM | -4.60206 | MOAD | Ki=25.0uM | Q26998,Q26998,Q26998 | URACIL PHOSPHORIBOSYLTRANSFERASE,URACIL PHOSPHORIBOSYLTRANSFERASE,URACIL PHOSPHORIBOSYLTRANSFERASE | O=c1[nH]cc(F)c(=O)[nH]1 | 130.078 | -0.7977 | 65.72 | 0 | 9 | 2 | 2 | 0.482565 |
1upv | 2.1 | 2,004 | 444 | A | 462 | kd | = | 103 | nM | -6.987163 | BindingDB | IC50=9nM,EC50=170nM,Ki=41nM,Kd=103nM | P55055 | OXYSTEROLS RECEPTOR LXR-BETA | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
1upw | 2.4 | 2,004 | 444 | A | 1462 | kd | = | 103 | nM | -6.987163 | BindingDB | IC50=9nM,EC50=170nM,Ki=41nM,Kd=103nM | P55055 | OXYSTEROLS RECEPTOR LXR-BETA | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
1urg | 1.8 | 2,003 | GLC-GLC | B | 1-2 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q9RHZ6 | MALTOSE-BINDING PROTEIN | 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 |
1urw | 1.6 | 2,004 | I1P | A | 1300 | ic50 | < | 0.003 | uM | -8.522879 | MOAD | ic50<0.003uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1 | 453.552 | 0.7428 | 118.61 | 9 | 32 | 3 | 8 | 0.319994 |
1us0 | 0.66 | 2,004 | LDT | A | 320 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | P15121 | ALDOSE REDUCTASE | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
1usi | 1.8 | 2,003 | PHE | A | 1346 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | P04816 | LEUCINE-SPECIFIC BINDING PROTEIN | [NH3+][C@@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
1usi | 1.8 | 2,003 | PHE | C | 1346 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | P04816 | LEUCINE-SPECIFIC BINDING PROTEIN | [NH3+][C@@H](Cc1ccccc1)C(=O)[O-] | 165.192 | -1.4105 | 67.77 | 3 | 12 | 1 | 2 | 0.597536 |
1usk | 2.0 | 2,003 | LEU | D | 1347 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P04816 | LEUCINE-SPECIFIC BINDING PROTEIN | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1usk | 2.0 | 2,003 | LEU | A | 1347 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P04816 | LEUCINE-SPECIFIC BINDING PROTEIN | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1usk | 2.0 | 2,003 | LEU | B | 1347 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P04816 | LEUCINE-SPECIFIC BINDING PROTEIN | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1usk | 2.0 | 2,003 | LEU | C | 1347 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P04816 | LEUCINE-SPECIFIC BINDING PROTEIN | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1usn | 1.8 | 1,998 | IN9 | A | 300 | ki | = | 0.018 | uM | -7.744727 | MOAD | Ki=0.018uM | P08254 | STROMELYSIN-1 | CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc([S-])s1 | 426.372 | 1.6182 | 96.01 | 5 | 27 | 3 | 6 | 0.222086 |
1utj | 1.83 | 2,004 | ABN | A | 246 | kd | = | 0.144 | mM | -3.841638 | MOAD | Kd=0.144mM | P35031 | TRYPSIN I | [NH3+]Cc1ccccc1 | 108.164 | 0.4285 | 27.64 | 1 | 8 | 1 | 0 | 0.539985 |
1utl | 1.7 | 2,004 | PRA | M | 246 | kd | = | 0.003413 | M | -2.466868 | MOAD | Ka=293.0M^-1 | P35031 | TRYPSIN I | [NH3+]CCCc1ccccc1 | 136.218 | 0.8611 | 27.64 | 3 | 10 | 1 | 0 | 0.638056 |
1utm | 1.5 | 2,004 | PEA | A | 246 | kd | = | 0.004115 | M | -2.385606 | MOAD | Ka=243.0M^-1 | P35031 | TRYPSIN I | [NH3+]CCc1ccccc1 | 122.191 | 0.471 | 27.64 | 2 | 9 | 1 | 0 | 0.590327 |
1utn | 1.15 | 2,004 | ABN | A | 246 | kd | = | 0.321 | mM | -3.493495 | MOAD | Kd=0.321mM | P00760 | TRYPSINOGEN | [NH3+]Cc1ccccc1 | 108.164 | 0.4285 | 27.64 | 1 | 8 | 1 | 0 | 0.539985 |
1utn | 1.15 | 2,004 | ABN | A | 247 | kd | = | 0.321 | mM | -3.493495 | MOAD | Kd=0.321mM | P00760 | TRYPSINOGEN | [NH3+]Cc1ccccc1 | 108.164 | 0.4285 | 27.64 | 1 | 8 | 1 | 0 | 0.539985 |
1uto | 1.15 | 2,004 | PEA | A | 1246 | kd | = | 5.32 | mM | -2.274088 | MOAD | Kd=5.32mM | P00760 | TRYPSINOGEN | [NH3+]CCc1ccccc1 | 122.191 | 0.471 | 27.64 | 2 | 9 | 1 | 0 | 0.590327 |
1utp | 1.3 | 2,004 | PBN | A | 1246 | kd | = | 36 | mM | -1.443697 | MOAD | Kd=36.0mM | P00760 | TRYPSINOGEN | [NH3+]CCCCc1ccccc1 | 150.245 | 1.2512 | 27.64 | 4 | 11 | 1 | 0 | 0.625617 |
1utt | 2.2 | 2,004 | CP8 | A | 1266 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | P39900 | MACROPHAGE METALLOELASTASE | CN1c2ccc([C@H]3CN(Cc4ccccc4)C(=O)CO3)cc2CS1(=O)=O | 372.446 | 2.0663 | 66.92 | 3 | 26 | 0 | 4 | 0.827246 |
1utz | 2.5 | 2,004 | PF3 | A | 1265 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | P39900,P39900 | MACROPHAGE METALLOELASTASE,MACROPHAGE METALLOELASTASE | O=C([O-])C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1 | 427.505 | 4.0882 | 82.12 | 7 | 31 | 1 | 5 | 0.48165 |
1utz | 2.5 | 2,004 | PF3 | A | 1266 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | P39900,P39900 | MACROPHAGE METALLOELASTASE,MACROPHAGE METALLOELASTASE | O=C([O-])C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1 | 427.505 | 4.0882 | 82.12 | 7 | 31 | 1 | 5 | 0.48165 |
1utz | 2.5 | 2,004 | PF3 | B | 1265 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | P39900,P39900 | MACROPHAGE METALLOELASTASE,MACROPHAGE METALLOELASTASE | O=C([O-])C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1 | 427.505 | 4.0882 | 82.12 | 7 | 31 | 1 | 5 | 0.48165 |
1uu3 | 1.7 | 2,004 | LY4 | A | 1374 | ic50 | = | 0.75 | uM | -6.124939 | MOAD | ic50=0.75uM | O15530 | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1 | C[NH+](C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 | 469.565 | 2.0966 | 69.7 | 2 | 35 | 2 | 5 | 0.442041 |
1uu7 | 1.9 | 2,004 | BI2 | A | 1364 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | O15530 | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1 | C[N@@H+]1CCC[C@@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 439.539 | 2.757 | 71.33 | 5 | 33 | 3 | 3 | 0.41868 |
1uu8 | 2.5 | 2,004 | BI1 | A | 1368 | ic50 | = | 9 | uM | -5.045757 | MOAD | ic50=9.0uM | O15530 | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1 | C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 413.501 | 2.2244 | 71.33 | 6 | 31 | 3 | 3 | 0.424395 |
1uu9 | 1.95 | 2,004 | BI3 | A | 1370 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | O15530 | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1 | [NH3+]CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 385.447 | 2.3218 | 94.53 | 5 | 29 | 3 | 3 | 0.459959 |
1uum | 2.3 | 2,004 | AFI | A | 400 | ic50 | = | 698 | nM | -6.156145 | MOAD | ic50=698.0nM | Q63707 | DIHYDROOROTATE DEHYDROGENASE | O=C1C(=C2CCC(c3ccc(Cl)cc3)CC2)C(O)=C(O)c2ccccc21 | 366.844 | 5.9753 | 57.53 | 1 | 26 | 2 | 3 | 0.610561 |
1uum | 2.3 | 2,004 | AFI | B | 400 | ic50 | = | 698 | nM | -6.156145 | MOAD | ic50=698.0nM | Q63707 | DIHYDROOROTATE DEHYDROGENASE | O=C1C(=C2CCC(c3ccc(Cl)cc3)CC2)C(O)=C(O)c2ccccc21 | 366.844 | 5.9753 | 57.53 | 1 | 26 | 2 | 3 | 0.610561 |
1uuo | 2.44 | 2,004 | BRF | A | 1397 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | Q63707 | DIHYDROOROTATE DEHYDROGENASE | Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-] | 374.366 | 4.51892 | 53.02 | 3 | 28 | 0 | 3 | 0.529834 |
1uv5 | 2.8 | 2,004 | BRW | A | 1383 | ic50 | = | 1,500 | nM | -5.823909 | BindingDB | IC50=1500nM | P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA | O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O | 356.179 | 3.4163 | 73.72 | 0 | 22 | 3 | 4 | 0.384776 |
1uv6 | 2.5 | 2,004 | CCE | C | 1206 | kd | = | 7,575 | nM | -5.120617 | MOAD | Kd=7575.0nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N+](C)(C)CCOC(N)=O | 147.198 | -0.2121 | 52.32 | 3 | 10 | 1 | 2 | 0.561364 |
1uv6 | 2.5 | 2,004 | CCE | D | 1206 | kd | = | 7,575 | nM | -5.120617 | MOAD | Kd=7575.0nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N+](C)(C)CCOC(N)=O | 147.198 | -0.2121 | 52.32 | 3 | 10 | 1 | 2 | 0.561364 |
1uv6 | 2.5 | 2,004 | CCE | J | 1206 | kd | = | 7,575 | nM | -5.120617 | MOAD | Kd=7575.0nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N+](C)(C)CCOC(N)=O | 147.198 | -0.2121 | 52.32 | 3 | 10 | 1 | 2 | 0.561364 |
1uvt | 2.5 | 1,997 | I48 | H | 1 | ki | = | 0.023 | uM | -7.638272 | MOAD | Ki=0.023uM | P00735,P00735 | THROMBIN,THROMBIN | Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1 | 383.473 | 3.68172 | 80.32 | 8 | 27 | 2 | 5 | 0.580151 |
1uw1 | 1.94 | 2,004 | ADP | A | 1074 | kd | ~ | 100 | nM | -7 | MOAD | Kd~100.0nM | null | null | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
1uw6 | 2.2 | 2,004 | NCT | M | 1208 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | N | 1208 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | O | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | T | 1208 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | Q | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | R | 1208 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | S | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | L | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | P | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | K | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | F | 1208 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | I | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | H | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | G | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | E | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | D | 1208 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | C | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | B | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | A | 1208 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uw6 | 2.2 | 2,004 | NCT | J | 1206 | kd | = | 45.2 | nM | -7.344862 | MOAD | Kd=45.2nM | P58154,P58154 | ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
1uwf | 1.69 | 2,005 | DEG | A | 1159 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P08191 | FIMH PROTEIN | CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 236.264 | -1.397 | 99.38 | 5 | 16 | 4 | 6 | 0.438284 |
1uwh | 2.95 | 2,004 | BAX | A | 1723 | kd | = | 260 | nM | -6.585027 | BindingDB | IC50=22nM,Kd=260nM,Ki=22nM | P15056,P15056 | B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE,B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 464.831 | 5.5497 | 92.35 | 5 | 32 | 3 | 4 | 0.46134 |
1uwh | 2.95 | 2,004 | BAX | B | 1723 | kd | = | 260 | nM | -6.585027 | BindingDB | IC50=22nM,Kd=260nM,Ki=22nM | P15056,P15056 | B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE,B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 464.831 | 5.5497 | 92.35 | 5 | 32 | 3 | 4 | 0.46134 |
1uwj | 3.5 | 2,004 | BAX | A | 1723 | kd | = | 260 | nM | -6.585027 | BindingDB | IC50=22nM,Kd=260nM,Ki=22nM | P15056,P15056 | B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE,B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 464.831 | 5.5497 | 92.35 | 5 | 32 | 3 | 4 | 0.46134 |
1uwj | 3.5 | 2,004 | BAX | B | 1723 | kd | = | 260 | nM | -6.585027 | BindingDB | IC50=22nM,Kd=260nM,Ki=22nM | P15056,P15056 | B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE,B-RAF PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 464.831 | 5.5497 | 92.35 | 5 | 32 | 3 | 4 | 0.46134 |
1uwt | 1.95 | 2,004 | GTL | A | 1490 | ki | = | 1.08 | uM | -5.966576 | MOAD | Ki=1.08uM | P22498 | BETA-GALACTOSIDASE | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1uwt | 1.95 | 2,004 | GTL | B | 1491 | ki | = | 1.08 | uM | -5.966576 | MOAD | Ki=1.08uM | P22498 | BETA-GALACTOSIDASE | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1uwu | 1.95 | 2,004 | GOX | A | 1490 | ki | = | 1.04 | uM | -5.982967 | MOAD | Ki=1.04uM | P22498 | BETA-GALACTOSIDASE | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1uwu | 1.95 | 2,004 | GOX | B | 1490 | ki | = | 1.04 | uM | -5.982967 | MOAD | Ki=1.04uM | P22498 | BETA-GALACTOSIDASE | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
1uy6 | 1.9 | 2,004 | PU3 | A | 1224 | ic50 | > | 200 | uM | -3.69897 | MOAD | ic50>200.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 | 371.441 | 2.8252 | 97.31 | 8 | 27 | 1 | 8 | 0.65003 |
1uy7 | 1.9 | 2,004 | PU4 | A | 1224 | ic50 | > | 200 | uM | -3.69897 | MOAD | ic50>200.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21 | 311.389 | 2.808 | 78.85 | 6 | 23 | 1 | 6 | 0.757004 |
1uy8 | 1.98 | 2,004 | PU5 | A | 1224 | ic50 | = | 75 | uM | -4.124939 | MOAD | ic50=75.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21 | 311.389 | 2.808 | 78.85 | 6 | 23 | 1 | 6 | 0.757004 |
1uy9 | 2.0 | 2,004 | PU6 | A | 1224 | ic50 | = | 15.3 | uM | -4.815309 | MOAD | ic50=15.3uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)ncnc21 | 325.372 | 2.5281 | 88.08 | 5 | 24 | 1 | 7 | 0.775293 |
1uyc | 2.0 | 2,004 | PU7 | A | 1224 | ic50 | = | 41 | uM | -4.387216 | MOAD | ic50=41.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc21 | 341.415 | 2.8166 | 88.08 | 7 | 25 | 1 | 7 | 0.710765 |
1uyd | 2.2 | 2,004 | PU8 | A | 1224 | ic50 | > | 200 | uM | -3.69897 | MOAD | ic50>200.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21 | 405.886 | 3.4786 | 97.31 | 8 | 28 | 1 | 8 | 0.61216 |
1uye | 2.0 | 2,004 | PU9 | A | 1224 | ic50 | > | 200 | uM | -3.69897 | MOAD | ic50>200.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21 | 415.881 | 3.0919 | 97.31 | 8 | 29 | 1 | 8 | 0.445576 |
1uyf | 2.0 | 2,004 | PU1 | A | 1224 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21 | 433.871 | 3.231 | 97.31 | 8 | 30 | 1 | 8 | 0.330614 |
1uyg | 2.0 | 2,004 | PU2 | A | 1224 | ic50 | = | 53.5 | uM | -4.271646 | MOAD | ic50=53.5uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | COc1ccc(OC)c(Cc2nc3nc(F)nc(N)c3[nH]2)c1 | 303.297 | 1.6822 | 98.94 | 4 | 22 | 2 | 6 | 0.711466 |
1uyh | 2.2 | 2,004 | PU0 | A | 1224 | ic50 | = | 14.3 | uM | -4.844664 | MOAD | ic50=14.3uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21 | 359.405 | 2.9557 | 88.08 | 7 | 26 | 1 | 7 | 0.652654 |
1uyi | 2.2 | 2,004 | PUZ | A | 1224 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21 | 369.4 | 2.569 | 88.08 | 7 | 27 | 1 | 7 | 0.391198 |
1uyk | 2.2 | 2,004 | PUX | A | 1224 | ic50 | = | 17.1 | uM | -4.767004 | MOAD | ic50=17.1uM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)nc(F)nc21 | 343.362 | 2.6672 | 88.08 | 5 | 25 | 1 | 7 | 0.716683 |
1uym | 2.45 | 2,004 | PU3 | A | 1224 | ic50 | >= | 200,000 | nM | -3.69897 | BindingDB | IC50=>200000nM,EC50=3200nM | P08238 | HEAT SHOCK PROTEIN HSP 90-BETA | CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 | 371.441 | 2.8252 | 97.31 | 8 | 27 | 1 | 8 | 0.65003 |
1uz1 | 2.0 | 2,004 | IFL | A | 1446 | ki | = | 130 | nM | -6.886057 | MOAD | Ki=130.0nM | Q08638 | BETA-GLUCOSIDASE A | O=C1NC[C@H](CO)[C@@H](O)[C@@H]1O | 161.157 | -2.5535 | 89.79 | 1 | 11 | 4 | 4 | 0.340539 |
1uz1 | 2.0 | 2,004 | IFL | B | 1445 | ki | = | 130 | nM | -6.886057 | MOAD | Ki=130.0nM | Q08638 | BETA-GLUCOSIDASE A | O=C1NC[C@H](CO)[C@@H](O)[C@@H]1O | 161.157 | -2.5535 | 89.79 | 1 | 11 | 4 | 4 | 0.340539 |
1uz4 | 1.71 | 2,004 | IFL | A | 1432 | ki | = | 400 | uM | -3.39794 | MOAD | Ki=400.0uM | Q6QT42 | MAN5A | O=C1NC[C@H](CO)[C@@H](O)[C@@H]1O | 161.157 | -2.5535 | 89.79 | 1 | 11 | 4 | 4 | 0.340539 |
1uze | 1.82 | 2,004 | EAL | A | 3002 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM | P12821 | ANGIOTENSIN CONVERTING ENZYME | C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | 347.391 | -2.5695 | 117.18 | 8 | 25 | 1 | 5 | 0.554655 |
1uzu | 2.3 | 2,004 | INR | A | 1000 | ki | = | 13.8 | uM | -4.860121 | MOAD | Ki=13.8uM | P00489 | GLYCOGEN PHOSPHORYLASE, MUSCLE FORM | O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O | 341.324 | 1.5623 | 115.4 | 1 | 24 | 2 | 6 | 0.600661 |
1uzv | 1.0 | 2,004 | FUC | A | 999 | kd | = | 0.6667 | uM | -6.17607 | MOAD | Kd=0.6667uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1uzv | 1.0 | 2,004 | FUC | B | 999 | kd | = | 0.6667 | uM | -6.17607 | MOAD | Kd=0.6667uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1uzv | 1.0 | 2,004 | FUC | C | 999 | kd | = | 0.6667 | uM | -6.17607 | MOAD | Kd=0.6667uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1uzv | 1.0 | 2,004 | FUC | D | 999 | kd | = | 0.6667 | uM | -6.17607 | MOAD | Kd=0.6667uM | Q9HYN5,Q9HYN5 | PSEUDOMONAS AERUGINOSA LECTIN II,PSEUDOMONAS AERUGINOSA LECTIN II | C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
1v08 | 1.9 | 2,004 | NTZ | A | 1503 | ki | ~ | 1 | uM | -6 | MOAD | Ki~1.0uM | P49235 | BETA-GLUCOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1v08 | 1.9 | 2,004 | NTZ | A | 1502 | ki | ~ | 1 | uM | -6 | MOAD | Ki~1.0uM | P49235 | BETA-GLUCOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1v08 | 1.9 | 2,004 | NTZ | B | 1502 | ki | ~ | 1 | uM | -6 | MOAD | Ki~1.0uM | P49235 | BETA-GLUCOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1v08 | 1.9 | 2,004 | NTZ | B | 1503 | ki | ~ | 1 | uM | -6 | MOAD | Ki~1.0uM | P49235 | BETA-GLUCOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1v0o | 1.9 | 2,004 | INR | A | 2638 | ic50 | = | 5.5 | uM | -5.259637 | MOAD | ic50=5.5uM | Q07785 | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O | 341.324 | 1.5623 | 115.4 | 1 | 24 | 2 | 6 | 0.600661 |
1v0o | 1.9 | 2,004 | INR | B | 2638 | ic50 | = | 5.5 | uM | -5.259637 | MOAD | ic50=5.5uM | Q07785 | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O | 341.324 | 1.5623 | 115.4 | 1 | 24 | 2 | 6 | 0.600661 |
1v0p | 2.0 | 2,004 | PVB | A | 1287 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | Q07785 | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)[O-])c(Cl)c2)c2ncn(C(C)C)c2n1 | 431.904 | 2.5965 | 128.02 | 8 | 30 | 3 | 9 | 0.496095 |
1v0p | 2.0 | 2,004 | PVB | B | 1287 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | Q07785 | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)[O-])c(Cl)c2)c2ncn(C(C)C)c2n1 | 431.904 | 2.5965 | 128.02 | 8 | 30 | 3 | 9 | 0.496095 |
1v1j | 2.2 | 2,005 | FA3 | L | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
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