iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 254

Identifiers

  • Canonical SMILES: 
    COc1ccccc1[C@@H]1C2=C(N=c3s\c(=C/c4cccc(OCC(O)=O)c4)c(=O)n13)c1ccccc1CC2
  • InChi: 
    InChI=1S/C30H24N2O5S/c1-36-24-12-5-4-11-22(24)28-23-14-13-19-8-2-3-10-21(19)27(23)31-30-32(28)29(35)25(38-30)16-18-7-6-9-20(15-18)37-17-26(33)34/h2-12,15-16,28H,13-14,17H2,1H3,(H,33,34)/b25-16-/t28-/m1/s1
  • InChiKey: 
    XCPQKGPAGJNOBL-NKYAOSOXSA-N

External links


1776172
5019715

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 524.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.97
TPSA 88.43
RB 6
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 1 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.51
20405848 1 MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.19
20405848 1 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.47
Ta Structure Name Drugbank ID
0.3282 Mimopezil DB05520
0.3254 Thiostrepton DB11467
0.3224 Venetoclax DB11581
0.3220 Vinblastine DB00570
0.3191 Vinorelbine DB00361
0.3186 Vintafolide DB05168
0.3180 Deacetoxyvinzolidine DB02868
0.3179 Vindesine DB00309
0.3177 Vinflunine DB11641
0.3176 Anhydrovinblastine DB12586
0.3161 (4aS,6R,8aS)-11-[8-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)octyl]-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium DB02673
0.3157 Vincristine DB00541
0.3145 Trabectedin DB05109
0.3142 CRS-3123 DB12262
0.3138 Ciluprevir DB05868