Ligand Download |
||
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 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 1XKA | IC50 : 270.0 nM, IC50 : 2.7 nM | BindingDB | SHOW |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 1XKA | Ki : 131.0 nM | Binding MOAD | SHOW |