iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 163

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1Br
  • IUPAC name: 
    2-[(2-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
  • InChi: 
    InChI=1S/C13H12BrN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
  • InChiKey: 
    XYLAVJHBJRSVOB-NSHDSACASA-N

External links


25775499
CHEMBL7140
23108032

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. 60

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.12 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 337.01 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 0.14
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 60 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.12
Ta Structure Name Drugbank ID
0.6748 Carnosine DB11695
0.5660 ORE-1001 DB12271
0.5442 Prezatide DB11296
0.5405 Palmitoyl oligopeptide DB11297
0.5385 TRV-120027 DB12199
0.5360 Ipamorelin DB12370
0.5357 Saralasin DB06763
0.5345 Angiotensinamide DB13517
0.5291 Enalkiren DB03395
0.5259 Histidine DB00117
0.5248 Cyclo(his-pro) DB02414
0.5227 Angiotensin II DB11842
0.5175 Protirelin DB09421
0.5140 Angiotensin 1-7 DB11720
0.5118 Ingavirin DB11944