Ligand
Ligand Name:   morpholine-4-carboxylic acid [1-(2-benzylsulfanyl-1-formyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide
Ligand Type:   non-polymer
Ligand ID:   COVPDB608 PubChem:   5287870
Synonym(s):  
  •   1nqc
  • db03984
  • q27094843
  • n-[(1r)-2-(benzylsulfanyl)-1-formylethyl]-nalpha-(morpholin-4-ylcarbonyl)-l-phenylalaninamide
show 3 synonym(s)
DrugBank:   DB03984 ChEMBL:   CHEMBL1231608
Canonical SMILES:   C1COCCN1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CSCc3ccccc3
Standard InChI:   InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
Molecular Formula:   C24H29N3O4S Mol. Weight:   455.18787 logP:   2.2566
HBD:   2 HBA:   5
#Rotatable Bonds:   10 TPSA:   87.74

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin S P25774 (CATS_HUMAN) Homo sapiens (Human) 1NQC C4P Ki : 50 nM PDBBind SHOW