iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 179

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1c(Cl)cccc1Cl
  • IUPAC name: 
    (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
  • InChi: 
    InChI=1S/C13H11Cl2N3O3/c14-8-2-1-3-9(15)11(8)12(19)18-10(13(20)21)4-7-5-16-6-17-7/h1-3,5-6,10H,4H2,(H,16,17)(H,18,19)(H,20,21)/t10-/m0/s1
  • InChiKey: 
    KLWCZYZPAXGKGD-JTQLQIEISA-N

External links


29037212
CHEMBL64871
23155882

External search

Bibliography (1)

Publication Name
Burdick DJ, Marsters JC, Aliagas-Martin I, Stanley M, Beresini M, Clark K, McDowell RS, Gadek TR. . N-Benzoyl amino acids as ICAM/LFA-1 inhibitors. Part 2: structure-activity relationship of the benzoyl moiety. Bioorganic & medicinal chemistry letters. 65

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.80 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 327.02 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 0.58
TPSA 95.08
RB 5
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15080978 65 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.6748 Carnosine DB11695
0.6274 ORE-1001 DB12271
0.5612 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5548 Prezatide DB11296
0.5510 Palmitoyl oligopeptide DB11297
0.5460 Ipamorelin DB12370
0.5294 TRV-120027 DB12199
0.5291 Enalkiren DB03395
0.5266 Saralasin DB06763
0.5259 Histidine DB00117
0.5257 Angiotensinamide DB13517
0.5248 Cyclo(his-pro) DB02414
0.5175 Protirelin DB09421
0.5141 Angiotensin II DB11842
0.5110 SOR-C13 DB15366