Ligand
Ligand Name:   benzyl N-[(2R)-1-[(2S,4R)-2-{[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
Ligand Type:   non-polymer
Ligand ID:   COVPDB530 PubChem:   44563632
Synonym(s):  
  •   chembl506226
  • schembl8225384
  • bdbm50246996
  • {(r)-1-[(2s,4r)-2-[(s)-5-amino-1-(benzooxazole-2-carbonyl)-pentylcarbamoyl]-4-(4-methyl-benzyloxy)-pyrrolidine-1-carbonyl]-3-phenyl-propyl}-carbamic acid benzyl ester
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL506226
Canonical SMILES:   Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)c2nc3ccccc3o2)cc1
Standard InChI:   InChI=1S/C44H49N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+/m1/s1
Molecular Formula:   C44H49N5O7 Mol. Weight:   759.3632 logP:   6.04682
HBD:   3 HBA:   9
#Rotatable Bonds:   18 TPSA:   166.09

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Prostasin Q16651 (PRSS8_HUMAN) Homo sapiens (Human) 3E0P B3C Ki : 12 nM PDBBind SHOW