Ligand |
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| Ligand Name: N5-(1-imino-2-chloroethyl)-L-lysine | ||
| Canonical SMILES: N[C@@H](CCCCNC(=N)CCl)C(O)=O | ||
| Standard InChI: InChI=1S/C8H16ClN3O2/c9-5-7(11)12-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H2,11,12)(H,13,14)/t6-/m0/s1 | ||
| HET Code: GBG | PubChem: 57279634 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H16ClN3O2 | Mol. Weight: 221.09311 | logP: 0.37427 |
| HBD: 4 | HBA: 3 | |
| #Rotatable Bonds: 7 | TPSA: 99.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 274 | A | 17.67 | 15.18 | Halomethyl Amidine |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 190 nM |