Ligand |
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| Ligand Name: 3‐chlorophenyl 6‐(chloromethyl)coumarin‐3‐carboxylate | ||
| Canonical SMILES: ClCc(cc1)cc(c12)cc(c(o2)=O)C(=O)Oc3cccc(Cl)c3 | ||
| Standard InChI: InChI=1S/C17H10Cl2O4/c18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13/h1-8H,9H2 | ||
| HET Code: SH7 | PubChem: 402516 | |
| DrugBank: - | ChEMBL: CHEMBL315567 | |
| Molecular Formula: C17H10Cl2O4 | Mol. Weight: 347.9956 | logP: 4.4044 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 56.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 57 | H | 84.92 | 2.23 | Alkyl Halide |  |
Binding Affinity |
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