Ligand
Ligand Name:   5-[(3R,3aS,8aS)-5-(4-hydroxyphenyl)-2-oxo-2H,3H,3aH,8H,8aH-indeno[2,1-b]furan-3-yl]pentanimidamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB64 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccc(cc23)-c2ccc(O)cc2)OC1=O
Standard InChI:   InChI=1S/C22H24N2O3/c23-20(24)4-2-1-3-17-21-18-11-14(13-7-9-16(25)10-8-13)5-6-15(18)12-19(21)27-22(17)26/h5-11,17,19,21,25H,1-4,12H2,(H3,23,24)/t17-,19+,21+/m1/s1
Molecular Formula:   C22H24N2O3 Mol. Weight:   364.17868 logP:   3.73687
HBD:   3 HBA:   4
#Rotatable Bonds:   6 TPSA:   96.4

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) 1QJ1 166 IC50 : 9 nM PDBBind SHOW