Ligand |
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| Ligand Name: (3R,3aR,6aS)-3-(prop-2-en-1-yl)-hexahydro-2H-cyclopenta[b]furan-2-one | ||
| Canonical SMILES: C=CC[C@@H](C(=O)O1)[C@H]([C@@H]12)CCC2 | ||
| Standard InChI: InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8-,9+/m1/s1 | ||
| HET Code: 1NB | PubChem: 10820951 | |
| DrugBank: - | ChEMBL: CHEMBL100672 | |
| Molecular Formula: C10H14O2 | Mol. Weight: 166.09938 | logP: 1.9042 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | P | 17.53 | - | Gamma-Lactone |  |
Binding Affinity |
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- |