Ligand |
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| Ligand Name: 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid | ||
| Canonical SMILES: CCC\C(=C\c1ccc(o1)-c1cccc(c1)C(O)=O)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10- | ||
| HET Code: NRO | PubChem: 6006216 | |
| DrugBank: DB08302 | ChEMBL: CHEMBL1234823 | |
| Molecular Formula: C16H15NO5 | Mol. Weight: 301.09503 | logP: 4.0625 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 93.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 285 | A | 43.78 | 13.46 | Vinyl Nitroalkane |  |
Binding Affinity |
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