Covpdb









Ligand
Ligand Name:   WRR286
Ligand Type:   non-polymer
Ligand ID:   COVPDB1449 PubChem:   10348912
Synonym(s):  
  •   chembl328080
  • (3s)-n-(benzyloxy)-3-[[n-(4-methylpiperazinocarbonyl)-l-phenylalanyl]amino]-5-phenyl-1-pentene-1-sulfonamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL328080
Canonical SMILES:   CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)NOCc1ccccc1
Standard InChI:   InChI=1S/C33H41N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,19,24,30-31,36H,17-18,20-23,25-26H2,1H3,(H,34,39)(H,35,40)/b24-19+/t30-,31-/m0/s1
Molecular Formula:   C33H41N5O5S Mol. Weight:   619.28284 logP:   3.2372
HBD:   3 HBA:   6
#Rotatable Bonds:   14 TPSA:   120.08

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin B1 isotype 1 Q8MNY2 (Q8MNY2_SCHMA) Schistosoma mansoni (Blood fluke) 5OGR VS4
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Cruzipain P25779 (CYSP_TRYCR) Trypanosoma cruzi 1F2C VS4
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