Ligand
Ligand Name:   CRA-26871
Ligand Type:   non-polymer
Ligand ID:   COVPDB614 PubChem:   11214364
Synonym(s):  
  •   schembl13504874
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1ccccc1S(=O)(=O)/N=C(\C)N[C@@H](CC2(C)CCCC2)C(=O)NC3(C#N)CCS(=O)(=O)CC3
Standard InChI:   InChI=1S/C23H32N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-16H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
Molecular Formula:   C23H32N4O5S2 Mol. Weight:   508.18143 logP:   2.30948
HBD:   2 HBA:   6
#Rotatable Bonds:   7 TPSA:   145.56

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) 2FRQ C71
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