iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1585

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=S)S\C(=C/c2ccc(Br)cc2)C1=O
  • IUPAC name: 
    (2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C21H15BrN2O3S2/c22-14-7-5-12(6-8-14)9-18-19(25)24(21(28)29-18)17(20(26)27)10-13-11-23-16-4-2-1-3-15(13)16/h1-9,11,17,23H,10H2,(H,26,27)/b18-9-/t17-/m0/s1
  • InChiKey: 
    YWNIWYSIZUOBBC-NBPJVQFTSA-N

External links


16072153
CHEMBL242969
17231639

External search

Bibliography (1)

Publication Name
Xing C, Wang L, Tang X, Sham YY. . Development of selective inhibitors for anti-apoptotic Bcl-2 proteins from BHI-1. Bioorganic & medicinal chemistry. 3c

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 485.97 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 5.53
TPSA 73.40
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17227711 3c BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.55
Ta Structure Name Drugbank ID
0.5211 Epalrestat DB15293
0.5000 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE DB07838
0.4803 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID DB08177
0.4757 Golotimod DB05475
0.4644 Oglufanide DB05779
0.4533 GSK-1059615 DB11962
0.4465 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE DB04769
0.4444 Dotatate DB14554
0.4388 Methylergometrine DB00353
0.4375 Octreotide DB00104
0.4367 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid DB06998
0.4362 Pentetreotide DB12602
0.4357 Lanreotide DB06791
0.4357 TT-232 DB12088
0.4304 Ergometrine DB01253