Ligand |
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| Ligand Name: N5-(1-iminopropyl)-L-ornithine | ||
| Canonical SMILES: CCC(=N)NCCC[C@H](N)C(O)=O | ||
| Standard InChI: InChI=1S/C8H17N3O2/c1-2-7(10)11-5-3-4-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1 | ||
| HET Code: LN5 | PubChem: 44593548 | |
| DrugBank: - | ChEMBL: CHEMBL507472 | |
| Molecular Formula: C8H17N3O2 | Mol. Weight: 187.13208 | logP: 0.15537 |
| HBD: 4 | HBA: 3 | |
| #Rotatable Bonds: 6 | TPSA: 99.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 274 | A | 10.31 | 12.81 | Amidine |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 52000 nM |
| BindingDB | IC50 : 300000 nM , Ki : 145000 nM , Ki : 52000 nM |