Ligand
Ligand Name:   (1R,2R)-N-[(1E,3S)-1-(benzenesulfonyl)hept-1-en-3-yl]-2-(4-chlorobenzoyl)cyclohexane-1-carboxamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB116 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1ccccc1S(=O)(=O)/C=C/[C@H](CCCC)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3
Standard InChI:   InChI=1S/C27H32ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-19,22,24-25H,2-3,7-9,12-13H2,1H3,(H,29,31)/b19-18+/t22-,24+,25+/m0/s1
Molecular Formula:   C27H32ClNO4S Mol. Weight:   501.17407 logP:   5.9917
HBD:   1 HBA:   4
#Rotatable Bonds:   10 TPSA:   80.31

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cruzipain P25779 (CYSP_TRYCR) Trypanosoma cruzi 3HD3 25B IC50 : 100 nM PDBBind SHOW