Ligand |
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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 |