iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 249

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)[C@@H]1C2=C(N=c3s\c(=C/c4ccc(OCc5cccc(C(=O)O)c5)c(OC)c4)c(=O)n13)c1ccccc1CC2
  • InChi: 
    InChI=1S/C37H30N2O6S/c1-43-27-14-11-25(12-15-27)34-29-16-13-24-7-3-4-9-28(24)33(29)38-37-39(34)35(40)32(46-37)20-22-10-17-30(31(19-22)44-2)45-21-23-6-5-8-26(18-23)36(41)42/h3-12,14-15,17-20,34H,13,16,21H2,1-2H3,(H,41,42)/b32-20-/t34-/m1/s1
  • InChiKey: 
    GNFYUMDTXAXKFG-IKHSWBDUSA-N

External links


94251175
5012370

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 4.76 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 630.18 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 6.35
TPSA 97.66
RB 8
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
20405848 13 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.71
20405848 13 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.76
Ta Structure Name Drugbank ID
0.3489 Thiostrepton DB11467
0.3369 C-1027 Aromatized chromophore DB03933
0.3325 Venetoclax DB11581
0.3291 Mimopezil DB05520
0.3290 Vintafolide DB05168
0.3287 PF-06751979 DB15105
0.3239 Ciluprevir DB05868
0.3212 Trabectedin DB05109
0.3205 TMC-647055 DB11822
0.3179 Faldaprevir DB11808
0.3176 {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid DB04285
0.3171 Lurbinectedin DB12674
0.3167 Vinblastine DB00570
0.3156 Vindesine DB00309
0.3152 Zalypsis DB12454