iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1253

Identifiers

  • Canonical SMILES: 
    CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
  • IUPAC name: 
    7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
  • InChi: 
    InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
  • InChiKey: 
    QBKSWRVVCFFDOT-UHFFFAOYSA-N

External links


3503
CHEMBL51483
3383
GO3
DB13044

External search

Bibliography (1)

Publication Name
Tang G, Ding K, Nikolovska-Coleska Z, Yang CY, Qiu S, Shangary S, Wang R, Guo J, Gao W, Meagher J, Stuckey J, Krajewski K, Jiang S, Roller PP, Wang S. . Structure-based design of flavonoid compounds as a new class of small-molecule inhibitors of the anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 518.19 g/mol
HBA 8
HBD 6
HBA + HBD 14
AlogP 8.02
TPSA 155.52
RB 4
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
17552510 1 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.77
17552510 1 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.55
Ta Structure Name Drugbank ID
1.0000 Gossypol DB13044
0.6056 Hypericin DB13014
0.5238 Emodin DB07715
0.5125 Quinalizarin DB08660
0.5000 2,5-di-tert-butylhydroquinone DB04638
0.5000 Apocynin DB12618
0.4853 Guaiazulen DB13329
0.4844 Biphenyl-2,3-Diol DB02923
0.4737 Adrenalone DB13394
0.4684 Dantron DB04816
0.4677 t-Butylhydroquinone DB07726
0.4677 Thymol DB02513
0.4675 Phloretin DB07810
0.4627 4,4'-Dihydroxybenzophenone DB07635
0.4605 Oxybenzone DB01428