Ligand
Ligand Name:   K11777
Ligand Type:   non-polymer
Ligand ID:   COVPDB672 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1ccccc1CC(=O)N[C@@H](CCc2ccccc2)/C=C/S(=O)(=O)c3ccccc3
Standard InChI:   InChI=1S/C25H25NO3S/c27-25(20-22-12-6-2-7-13-22)26-23(17-16-21-10-4-1-5-11-21)18-19-30(28,29)24-14-8-3-9-15-24/h1-15,18-19,23H,16-17,20H2,(H,26,27)/b19-18+/t23-/m0/s1
Molecular Formula:   C25H25NO3S Mol. Weight:   419.15552 logP:   4.3343
HBD:   1 HBA:   3
#Rotatable Bonds:   9 TPSA:   63.24

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cruzipain P25779 (CYSP_TRYCR) Trypanosoma cruzi 2OZ2 D1R Kd : 1930 nM PDBBind SHOW
Cysteine protease Q95PM0 (Q95PM0_TRYBR) Trypanosoma brucei rhodesiense 2P7U D1R
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SHOW