iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 365

Identifiers

  • Canonical SMILES: 
    COc1ccc(Br)c(c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
  • IUPAC name: 
    (2S)-2-[(2-bromo-5-methoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C19H17BrN2O4/c1-26-12-6-7-15(20)14(9-12)18(23)22-17(19(24)25)8-11-10-21-16-5-3-2-4-13(11)16/h2-7,9-10,17,21H,8H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1
  • InChiKey: 
    AGQKPFSCDZOPKE-KRWDZBQOSA-N

External links


44305160
CHEMBL62409
23156063

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. 46

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.05 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 416.04 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.46
TPSA 91.42
RB 6
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 46 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.05
Ta Structure Name Drugbank ID
0.6443 Golotimod DB05475
0.6234 Oglufanide DB05779
0.6204 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6074 Oxitriptan DB02959
0.6069 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5882 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5871 Rebamipide DB11656
0.5758 D-Tryptophan DB03225
0.5758 Tryptophan DB00150
0.5732 Gramicidin D DB00027
0.5693 Melatonin DB01065
0.5652 Beta-Hydroxytryptophane DB04159
0.5586 2-Hydroxy-Tryptophan DB03679
0.5547 3-(5-methoxy-1H-indol-3-yl)propanoic acid DB07723
0.5536 Murepavadin DB14777