Ligand
Ligand Name:   CRA-27934
Ligand Type:   non-polymer
Ligand ID:   COVPDB653 PubChem:   11283042
Synonym(s):  
  •   schembl2821335
  • (2r)-3-benzylsulfonyl-n-(1-cyanocyclopropyl)-2-[[(1s)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Oc1ccc(cc1)[C@@H](C(F)(F)F)N[C@H](C(=O)NC2(C#N)CC2)CS(=O)(=O)Cc3ccccc3
Standard InChI:   InChI=1S/C22H22F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-13H2,(H,28,30)/t18-,19-/m0/s1
Molecular Formula:   C22H22F3N3O4S Mol. Weight:   481.12833 logP:   2.74118
HBD:   3 HBA:   6
#Rotatable Bonds:   9 TPSA:   119.29

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) 2FRA CRV
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