Ligand |
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Ligand Name: 5-[(3R,3aS,8aS)-6-(3-methoxyphenyl)-2-oxo-2H,3H,3aH,8H,8aH-indeno[2,1-b]furan-3-yl]pentanimidamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB65 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: COc1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)OC(=O)[C@@H]3CCCCC(N)=N | ||
Standard InChI: InChI=1S/C23H26N2O3/c1-27-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20-22(18)19(23(26)28-20)7-2-3-8-21(24)25/h4-6,9-12,19-20,22H,2-3,7-8,13H2,1H3,(H3,24,25)/t19-,20+,22-/m1/s1 | ||
Molecular Formula: C23H26N2O3 | Mol. Weight: 378.19434 | logP: 4.03987 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 7 | TPSA: 85.4 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Prothrombin | P00734 (THRB_HUMAN) | Homo sapiens (Human) | 1QJ6 | 167 | IC50 : 18 nM | PDBBind | SHOW |