iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2404

Identifiers

  • Common name: MLS001048862
  • Canonical SMILES: 
    CC(Cc1c[nH]c2ccccc12)C(O)=O
  • IUPAC name: 
    3-(1H-indol-3-yl)-2-methylpropanoic acid
  • InChi: 
    InChI=1S/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
  • InChiKey: 
    JDZNIWUNOASRIK-UHFFFAOYSA-N

External links


2772042
CHEMBL1410186

External search

Bibliography (1)

Publication Name
Cunningham L, Finckbeiner S, Hyde RK, Southall N, Marugan J, Yedavalli VR, Dehdashti SJ, Reinhold WC, Alemu L, Zhao L, Yeh JR, Sood R, Pommier Y, Austin CP, Jeang KT, Zheng W, Liu P. . Identification of benzodiazepine Ro5-3335 as an inhibitor of CBF leukemia through quantitative high throughput screen against RUNX1-CBFβ interaction. Proceedings of the National Academy of Sciences of the United States of America. MLS001048862

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
RUNX1 / CBFb 5.46 acute lymphoblastic leukemia (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 203.09 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 2.70
TPSA 55.92
RB 3
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22912405 MLS001048862 PEBB
Q13951 		RUNX1
Q01196 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.46
22912405 MLS001048862 PEBB
Q13951 		RUNX1
Q01196 		Biochemical assay TR-FRET pIC50 (half maximal inhibitory concentration, -log10) 5.06
Ta Structure Name Drugbank ID
1.0000 Indolepropionic acid DB02758
0.8919 3-(INDOL-3-YL) LACTATE DB07060
0.8684 D-Tryptophan DB03225
0.8684 Tryptophan DB00150
0.8571 Imino-Tryptophan DB02988
0.8356 3-Indolebutyric Acid DB02740
0.8148 3-(5-methoxy-1H-indol-3-yl)propanoic acid DB07723
0.7952 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid DB02286
0.7857 Beta-Hydroxytryptophane DB04159
0.7765 Indoximod DB12827
0.7765 Oxitriptan DB02959
0.7733 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236
0.7500 5-fluorotryptophan DB03314
0.7324 Inhibitor of P38 Kinase DB01953
0.7284 Indole-3-Propanol Phosphate DB03171