Ligand
Ligand Name:   CRA-14009
Ligand Type:   non-polymer
Ligand ID:   COVPDB1107 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1ccccc1S(=O)(=O)CC[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccc4
Standard InChI:   InChI=1S/C32H37N3O7S2/c36-31(30(34-32(37)35-20-22-42-23-21-35)19-25-44(40,41)29-14-8-3-9-15-29)33-27(17-16-26-10-4-1-5-11-26)18-24-43(38,39)28-12-6-2-7-13-28/h1-15,18,24,27,30H,16-17,19-23,25H2,(H,33,36)(H,34,37)/b24-18+/t27-,30-/m0/s1
Molecular Formula:   C32H37N3O7S2 Mol. Weight:   639.2073 logP:   3.366
HBD:   2 HBA:   7
#Rotatable Bonds:   13 TPSA:   138.95

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) 2G6D MQQ
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