JE2/PRD_000566

KNI-764

JE2/PRD_000566 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1KZK.

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Chemical Component Summary

NameKNI-764
SynonymsJE-2147; AG1776; KNI-764
Identifiers(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
FormulaC32 H37 N3 O5 S
Molecular Weight575.718
TypePEPTIDE-LIKE
Isomeric SMILESCc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
InChIInChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
InChIKeyCUFQBQOBLVLKRF-RZDMPUFOSA-N
CompositionPolymer Sequences: PF0-005-00B-KNN
BIRD classENZYME INHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count3
Bond Count81
Aromatic Bond Count18

Drug Info: DrugBank

DrugBank IDDB02668 
NameJE-2147
Groups experimental
SynonymsJE-2147
Categories
  • Acids, Carbocyclic
  • Amino Acids, Peptides, and Proteins
  • Antiviral Agents
  • HIV Protease Inhibitors
  • Oligopeptides
CAS number186538-00-1

Drug Targets

NameTarget SequencePharmacological ActionActions
Gag-Pol polyproteinMGARASVLSGGELDKWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 446837
ChEMBL CHEMBL300891