Ligand |
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| Ligand Name: N-(iodoacetyl)-L-valyl-L-phenylalaninamide | ||
| Canonical SMILES: ICC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1 | ||
| HET Code: IVF | PubChem: 53908297 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H22IN3O3 | Mol. Weight: 431.0706 | logP: 0.775 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 8 | TPSA: 101.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 172 | A | 5.07 | 13.26 | Halomethyl Carbonyl |  |
Binding Affinity |
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