Ligand |
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| Ligand Name: N-carbamoylputrescine | ||
| Canonical SMILES: NCCCCNC(O)=O | ||
| Standard InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4-7-5(8)9/h7H,1-4,6H2,(H,8,9) | ||
| HET Code: N2H | PubChem: 18964294 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H12N2O2 | Mol. Weight: 132.08987 | logP: -0.0071 |
| HBD: 3 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 75.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 158 | J | 9.06 | 14.94 | Carbamate |  |
Binding Affinity |
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