Ligand |
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| Ligand Name: (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID | ||
| HET ID: 4PP | PubChem: 5496928 | |
| DrugBank: - | ChEMBL: CHEMBL105532 | |
| Canonical SMILES: OC(=O)[C@H](c1cccc(c1)c1cccc(c1)C(=N)N)CCCNc1ccncc1 | ||
| Standard InChI: InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1 | ||
| Molecular Formula: C23H24N4O2 | Mol. Weight: 388.46225 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 4.9662 |
| HBD: 4 | HBA: 6 | TPSA: 112.09 |
| #Bonds: 32 | #Rotatable Bonds: 9 | Shape Complexity: 0.17391305 |
| Stereocomplexity: 0.04347826 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 131 nM |
| BindingDB | IC50 : 270 nM, IC50 : 2.700000047683716 nM |
| Binding MOAD | Ki : 131 nM |