iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1229

Identifiers

  • Canonical SMILES: 
    Cc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
  • IUPAC name: 
    3-(1H-indol-3-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
  • InChi: 
    InChI=1S/C19H18N2O3/c1-12-6-2-3-7-14(12)18(22)21-17(19(23)24)10-13-11-20-16-9-5-4-8-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
  • InChiKey: 
    XBZGZOGGQFCNHY-KRWDZBQOSA-N

External links


44305339
CHEMBL63794
23156240

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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.40 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 322.13 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.36
TPSA 82.19
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 6 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.7364 Golotimod DB05475
0.7180 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.7090 Oglufanide DB05779
0.6960 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.6917 Rebamipide DB11656
0.6847 D-Tryptophan DB03225
0.6847 Tryptophan DB00150
0.6810 Beta-Hydroxytryptophane DB04159
0.6810 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6618 Gramicidin D DB00027
0.6471 Indoximod DB12827
0.6471 Oxitriptan DB02959
0.6446 5-fluorotryptophan DB03314
0.6441 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid DB02286
0.6301 Somatoprim DB12777