Ligand |
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| Ligand Name: (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid | ||
| Canonical SMILES: CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O | ||
| Standard InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 | ||
| HET Code: 8SU | PubChem: 5280880 | |
| DrugBank: - | ChEMBL: CHEMBL1084643 | |
| Molecular Formula: C20H30O4 | Mol. Weight: 334.21442 | logP: 4.0563 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 12 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 566 | A | 20.69 | 14.4 | Vinyl Carbonyl |  |
Binding Affinity |
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