Ligand
Ligand Name:   3-(4-AMINO-CYCLOHEXYL)-2-OXO-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER
Ligand Type:   non-polymer
Ligand ID:   COVPDB55 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCCCOC(=O)C(=O)[C@@H](NC(=O)c1ccc2CN(CC(=O)n12)S(=O)(=O)Cc1ccccc1)[C@H]1CC[C@H](N)CC1
Standard InChI:   InChI=1S/C28H36N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-/m0/s1
Molecular Formula:   C28H36N4O7S Mol. Weight:   572.23047 logP:   2.0022
HBD:   2 HBA:   9
#Rotatable Bonds:   11 TPSA:   157.87

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) 1G37 110 IC50 : 0.1 nM PDBBind SHOW