Ligand |
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Ligand Name: (2S,4S)-N-[(1S)-1-cyano-2-{4'-cyano-[1,1'-biphenyl]-4-yl}ethyl]-4-(methylsulfanyl)pyrrolidine-2-carboxamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1023 | PubChem: 155543410 | |
Synonym(s):
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DrugBank: - | ChEMBL: CHEMBL4561264 | |
Canonical SMILES: CS[C@@H]1CN[C@@H](C1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N | ||
Standard InChI: InChI=1S/C22H22N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,14H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1 | ||
Molecular Formula: C22H22N4OS | Mol. Weight: 390.15143 | logP: 2.86966 |
HBD: 2 | HBA: 5 | |
#Rotatable Bonds: 6 | TPSA: 88.71 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Dipeptidyl peptidase 1 | P53634 (CATC_HUMAN) | Homo sapiens (Human) | 6RNI | KAQ |
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