Ligand |
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| Ligand Name: Orlistat | ||
| Canonical SMILES: CCCCCCCCCCC[C@H](OC(=O)[C@@H](NC=O)CC(C)C)C[C@@H]1OC(=O)[C@H]1CCCCCC | ||
| Standard InChI: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 | ||
| HET Code: DH9 | PubChem: 3034010 | |
| DrugBank: DB01083 | ChEMBL: CHEMBL175247 | |
| Molecular Formula: C29H53NO5 | Mol. Weight: 495.39236 | logP: 6.8819 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 23 | TPSA: 81.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 116 | A | 10.65 | - | Beta-Lactone |  |
Binding Affinity |
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- |