Ligand
Ligand Name:   CRA-14013
Ligand Type:   non-polymer
Ligand ID:   COVPDB547 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   C[C@H]1ONC(C)=C1CS(=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccc4
Standard InChI:   InChI=1S/C31H40N4O8S2/c1-23-28(24(2)43-34-23)21-44(38,39)22-29(33-31(37)35-16-18-42-19-17-35)30(36)32-26(14-13-25-9-5-3-6-10-25)15-20-45(40,41)27-11-7-4-8-12-27/h3-12,15,20,24,26,29,34H,13-14,16-19,21-22H2,1-2H3,(H,32,36)(H,33,37)/b20-15+/t24-,26+,29+/m1/s1
Molecular Formula:   C31H40N4O8S2 Mol. Weight:   660.22876 logP:   2.1141
HBD:   3 HBA:   9
#Rotatable Bonds:   13 TPSA:   160.21

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) 2FYE BCQ
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