iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 732

Identifiers

  • Canonical SMILES: 
    COc1cccc(c1)[C@@H]1C2=C(N=c3s\c(=C/c4ccc(o4)-c4cc(ccc4C)C(O)=O)c(=O)n13)c1ccccc1CC2
  • InChi: 
    InChI=1S/C34H26N2O5S/c1-19-10-11-22(33(38)39)17-27(19)28-15-13-24(41-28)18-29-32(37)36-31(21-7-5-8-23(16-21)40-2)26-14-12-20-6-3-4-9-25(20)30(26)35-34(36)42-29/h3-11,13,15-18,31H,12,14H2,1-2H3,(H,38,39)/b29-18-/t31-/m1/s1
  • InChiKey: 
    YNDUUEXNTXGYTF-IMUCPKNRSA-N

External links


168318120

External search

Bibliography (1)

Publication Name
Feng Y, Ding X, Chen T, Chen L, Liu F, Jia X, Luo X, Shen X, Chen K, Jiang H, Wang H, Liu H, Liu D. . Design, synthesis, and interaction study of quinazoline-2(1H)-thione derivatives as novel potential Bcl-xL inhibitors. Journal of medicinal chemistry. 12i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 574.16 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 6.14
TPSA 92.34
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20405848 12i BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.95
20405848 12i MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.72
20405848 12i B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.14
Ta Structure Name Drugbank ID
0.3552 Thiostrepton DB11467
0.3410 Rifalazil DB04934
0.3294 Lurbinectedin DB12674
0.3275 Vintafolide DB05168
0.3214 C-1027 Aromatized chromophore DB03933
0.3200 Trabectedin DB05109
0.3170 N-Methylmesoporphyrin Containing Copper DB02188
0.3144 Micafungin DB01141
0.3131 OTL-38 DB15413
0.3106 TMC-647055 DB11822
0.3103 Venetoclax DB11581
0.3083 Balhimycin DB04111
0.3082 Ciluprevir DB05868
0.3070 Oritavancin DB04911
0.3062 Telavancin DB06402