Ligand |
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| Ligand Name: NCL-00025412 | ||
| Canonical SMILES: ClCC(=O)N[C@@H](CC(=O)N)C(=O)NCC=C | ||
| Standard InChI: InChI=1S/C9H14ClN3O3/c1-2-3-12-9(16)6(4-7(11)14)13-8(15)5-10/h2,6H,1,3-5H2,(H2,11,14)(H,12,16)(H,13,15)/t6-/m0/s1 | ||
| HET Code: T9P | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H14ClN3O3 | Mol. Weight: 247.07237 | logP: -1.1124 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 7 | TPSA: 101.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 28.88 | 13.16 | Halomethyl Carbonyl |  |
Binding Affinity |
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