iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1494

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H](C(O)=O)N1C(=S)S\C(=C/c2ccc(Br)cc2)C1=O
  • IUPAC name: 
    2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
  • InChi: 
    InChI=1S/C16H16BrNO3S2/c1-9(2)7-12(15(20)21)18-14(19)13(23-16(18)22)8-10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,20,21)/b13-8-/t12-/m0/s1
  • InChiKey: 
    DZWDQBUUVQBNOI-OEMOTLHWSA-N

External links


7655492
CHEMBL397906
5969867

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. 3g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 412.98 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.03
TPSA 57.61
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17227711 3g BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.13
17227711 3g B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.52
Ta Structure Name Drugbank ID
0.6395 Epalrestat DB15293
0.5392 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID DB08177
0.5224 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE DB07838
0.4762 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid DB06998
0.4249 (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE DB07503
0.4233 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE DB04769
0.4158 (5E)-2-Amino-5-(2-pyridinylmethylene)-1,3-thiazol-4(5H)-one DB07529
0.4158 GSK-1059615 DB11962
0.4089 CHROMOPHORE (GLU-TYR-GLY) DB04668
0.3982 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID DB07539
0.3805 Omapatrilat DB00886
0.3788 Chromophore (Met-Tyr-Gly) DB03391
0.3761 CHROMOPHORE (ASP-TYR-GLY) DB04686
0.3712 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE DB07534
0.3708 (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one DB08574