Ligand |
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| Ligand Name: 1-(4-{2-[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)prop-2-en-1-one | ||
| Canonical SMILES: COc1cc(Cl)c(Cl)cc1NCC(=O)N2CCN(CC2)C(=O)C=C | ||
| Standard InChI: InChI=1S/C16H19Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h3,8-9,19H,1,4-7,10H2,2H3 | ||
| HET Code: 21Y | PubChem: 89864119 | |
| DrugBank: - | ChEMBL: CHEMBL4293581 | |
| Molecular Formula: C16H19Cl2N3O3 | Mol. Weight: 371.08035 | logP: 2.2707 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 61.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | B | 122.7 | 9.79 | Vinyl Sulfonyl |  |
Binding Affinity |
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