Ligand
Ligand Name:   K11017
Ligand Type:   non-polymer
Ligand ID:   COVPDB601 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   C1COCCN1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCc2ccccc2)/C=C/S(=O)(=O)c3ccccc3
Standard InChI:   InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26+/m1/s1
Molecular Formula:   C28H37N3O5S Mol. Weight:   527.2454 logP:   3.5481
HBD:   2 HBA:   5
#Rotatable Bonds:   11 TPSA:   104.81

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) 3S3Q C1P IC50 : 1.71 nM PDBBind SHOW
Cathepsin S P25774 (CATS_HUMAN) Homo sapiens (Human) 1NPZ C1P Ki : 13 nM PDBBind SHOW
Cathepsin S P25774 (CATS_HUMAN) Homo sapiens (Human) 1NPZ C1P IC50 : 1-1.2 nM BindingDB SHOW