Ligand |
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Ligand Name: N-[(2S)-2-{1-[(5E)-1-chloro-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}-3-methylbutan-2-yl]benzamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB890 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: C/C=C/C[C@H](C(=O)CCl)n1cc(nn1)[C@](C)(C(C)C)NC(=O)c2ccccc2 | ||
Standard InChI: InChI=1S/C21H27ClN4O2/c1-5-6-12-17(18(27)13-22)26-14-19(24-25-26)21(4,15(2)3)23-20(28)16-10-8-7-9-11-16/h5-11,14-15,17H,12-13H2,1-4H3,(H,23,28)/b6-5+/t17-,21+/m1/s1 | ||
Molecular Formula: C21H27ClN4O2 | Mol. Weight: 402.18225 | logP: 3.8945 |
HBD: 1 | HBA: 5 | |
#Rotatable Bonds: 9 | TPSA: 76.88 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Cathepsin S | P25774 (CATS_HUMAN) | Homo sapiens (Human) | 2HXZ | H7J |
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