Ligand |
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| Ligand Name: 5-~{tert}-butyl-~{N}-[(2~{S})-1-[[cyano(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-pyrazole-3-carboxamide | ||
| Canonical SMILES: N#CN(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)c1cc(C(C)(C)C)nn1C | ||
| Standard InChI: InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1 | ||
| HET Code: GES | PubChem: 145974244 | |
| DrugBank: - | ChEMBL: CHEMBL4217414 | |
| Molecular Formula: C18H30N6O2 | Mol. Weight: 362.243 | logP: 1.64838 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 94.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 26 | A | 26.34 | 12.25 | Cyanamide |  |
Binding Affinity |
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