iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1110

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(cc1Cl)N(=O)=O
  • IUPAC name: 
    (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C18H14ClN3O5/c19-14-8-11(22(26)27)5-6-13(14)17(23)21-16(18(24)25)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,16,20H,7H2,(H,21,23)(H,24,25)/t16-/m0/s1
  • InChiKey: 
    HWKIYEAXHWCEFZ-INIZCTEOSA-N

External links


44305159
CHEMBL304699
23156062

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. 49

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.28 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 387.06 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.39
TPSA 128.01
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 49 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.28
Ta Structure Name Drugbank ID
0.7194 Rebamipide DB11656
0.6644 Oglufanide DB05779
0.6643 Golotimod DB05475
0.6412 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6259 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.6216 Gramicidin D DB00027
0.6080 D-Tryptophan DB03225
0.6080 Tryptophan DB00150
0.6077 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6028 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5954 Beta-Hydroxytryptophane DB04159
0.5949 Somatoprim DB12777
0.5909 Oxitriptan DB02959
0.5875 Murepavadin DB14777
0.5790 Indoximod DB12827