Ligand |
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| Ligand Name: GR133487 | ||
| Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OC(=O)[C@](C)([C@@H](CC2)OC(=O)C)[C@@H]([C@]23C)CC=C4[C@@H]3C[C@H](O)[C@]5(C)[C@]4(CO)C[C@H]6[C@H]5[C@H](C(O6)=O)CC(=O)C=C(C)C | ||
| Standard InChI: InChI=1S/C38H54O14/c1-17(2)11-19(42)12-20-28-23(50-32(20)47)14-38(16-40)21-7-8-25-35(4,22(21)13-26(43)37(28,38)6)10-9-27(49-18(3)41)36(25,5)34(48)52-33-31(46)30(45)29(44)24(15-39)51-33/h7,11,20,22-31,33,39-40,43-46H,8-10,12-16H2,1-6H3/t20-,22+,23+,24+,25-,26+,27-,28-,29+,30-,31+,33-,35-,36+,37+,38+/m1/s1 | ||
| HET Code: GR4 | PubChem: 102122247 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C38H54O14 | Mol. Weight: 734.3514 | logP: 0.8666 |
| HBD: 6 | HBA: 14 | |
| #Rotatable Bonds: 8 | TPSA: 226.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | H | 21.23 | - | Gamma-Lactone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 970 nM |