iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 790

Identifiers

  • Canonical SMILES: 
    C[C@@H]1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
  • IUPAC name: 
    (2S)-3-(1H-indol-3-yl)-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
  • InChi: 
    InChI=1S/C19H24N2O3/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/h4-5,8-9,11-12,14,17,20H,2-3,6-7,10H2,1H3,(H,21,22)(H,23,24)/t12-,14-,17+/m1/s1
  • InChiKey: 
    QFJYPNYTGSGPEJ-MRRJBJDNSA-N

External links


168318067
23155676

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. 33

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 4.55 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 328.18 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.40
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 33 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.55
Ta Structure Name Drugbank ID
0.8898 Golotimod DB05475
0.8537 Oglufanide DB05779
0.8000 Gramicidin D DB00027
0.7954 Somatoprim DB12777
0.7544 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.7445 Murepavadin DB14777
0.7442 LTX-315 DB12748
0.7426 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.7295 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.7174 BQ-123 DB12054
0.7111 Ilomastat DB02255
0.7040 Nerofe DB14786
0.7018 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6948 Tifuvirtide DB05413
0.6909 D-Tryptophan DB03225