Ligand |
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| Ligand Name: N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE | ||
| Canonical SMILES: c1ccccc1N(C(=O)NN=C(N)N)c2ccccc2 | ||
| Standard InChI: InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17) | ||
| HET Code: 4ND | PubChem: 4073054 | |
| DrugBank: DB07120 | ChEMBL: CHEMBL1230310 | |
| Molecular Formula: C14H15N5O | Mol. Weight: 269.12766 | logP: 1.7227 |
| HBD: 3 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 96.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | H | 17.52 | - | Hydrazide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 24 nM |