Ligand |
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| Ligand Name: 2-BENZYL-3-IODO-PROPANOIC ACID | ||
| Canonical SMILES: OC(=O)[C@H](CI)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1 | ||
| HET Code: BIP | PubChem: 17753867 | |
| DrugBank: DB03441 | ChEMBL: CHEMBL1231355 | |
| Molecular Formula: C10H11IO2 | Mol. Weight: 289.98038 | logP: 2.3649 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 4 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 270 | A | 25.52 | 8.99 | Halomethyl Carbonyl |  |
Binding Affinity |
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