Ligand |
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| Ligand Name: Cl-amidine | ||
| Canonical SMILES: NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1 | ||
| HET Code: BFB | PubChem: 24970878 | |
| DrugBank: - | ChEMBL: CHEMBL1962361 | |
| Molecular Formula: C14H19ClN4O2 | Mol. Weight: 310.11966 | logP: 0.85617 |
| HBD: 4 | HBA: 3 | |
| #Rotatable Bonds: 8 | TPSA: 108.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 351 | A | 4.18 | 21.6 | Halomethyl Amidine |  |
Binding Affinity |
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