Ligand |
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| Ligand Name: NCL-00025058 | ||
| Canonical SMILES: ClCC(=O)N[C@H]([C@@H](C)O)C(=O)NCC=C | ||
| Standard InChI: InChI=1S/C9H15ClN2O3/c1-3-4-11-9(15)8(6(2)13)12-7(14)5-10/h3,6,8,13H,1,4-5H2,2H3,(H,11,15)(H,12,14)/t6-,8-/m1/s1 | ||
| HET Code: T9M | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H15ClN2O3 | Mol. Weight: 234.07712 | logP: -0.607 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 6 | TPSA: 78.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 27.25 | 13.04 | Halomethyl Carbonyl |  |
Binding Affinity |
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