iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 340

Identifiers

  • Canonical SMILES: 
    CC(C)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
  • IUPAC name: 
    3-methyl-5-propan-2-yl-2-(1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalene-1,6,7-triol
  • InChi: 
    InChI=1S/C28H30O6/c1-11(2)21-15-7-13(5)23(25(31)17(15)9-19(29)27(21)33)24-14(6)8-16-18(26(24)32)10-20(30)28(34)22(16)12(3)4/h7-12,29-34H,1-6H3
  • InChiKey: 
    PBJKWGWHZVXBGU-UHFFFAOYSA-N

External links


454878
CHEMBL551288
400537
GO3

External search

Bibliography (1)

Publication Name
Wei J, Kitada S, Rega MF, Stebbins JL, Zhai D, Cellitti J, Yuan H, Emdadi A, Dahl R, Zhang Z, Yang L, Reed JC, Pellecchia M. . Apogossypol derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. Journal of medicinal chemistry. 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 462.20 g/mol
HBA 6
HBD 6
HBA + HBD 12
AlogP 7.29
TPSA 121.38
RB 2
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19555126 2 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.37
19555126 2 MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.59
19555126 2 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.43
Ta Structure Name Drugbank ID
0.8387 Gossypol DB13044
0.5962 2,5-di-tert-butylhydroquinone DB04638
0.5741 Biphenyl-2,3-Diol DB02923
0.5577 t-Butylhydroquinone DB07726
0.5577 Thymol DB02513
0.5424 Guaiazulen DB13329
0.5263 Hydroxytyrosol DB12771
0.5091 3,4-Biphenyldiol DB07478
0.5072 Hypericin DB13014
0.4918 Masoprocol DB00179
0.4915 Dopamine DB00988
0.4848 2'-Chloro-Biphenyl-2,3-Diol DB01925
0.4839 Amylmetacresol DB13908
0.4833 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol DB08466
0.4828 Phenylethyl resorcinol DB14120