iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 604

Identifiers

  • Canonical SMILES: 
    C(C)(C)C[C@@H](C(O)=O)N1C(=S)S\C(C1=O)=C(\c1ccccc1)c1ccc(cc1)-c1ccccc1
  • IUPAC name: 
    (2S)-4-methyl-2-[(5Z)-4-oxo-5-[phenyl-(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
  • InChi: 
    InChI=1S/C28H25NO3S2/c1-18(2)17-23(27(31)32)29-26(30)25(34-28(29)33)24(21-11-7-4-8-12-21)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h3-16,18,23H,17H2,1-2H3,(H,31,32)/b25-24-/t23-/m0/s1
  • InChiKey: 
    VOAXBLPJWRNYKU-KGEYNJJLSA-N

External links


44429177
CHEMBL242340
23291046

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. 3k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.71 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.13 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 7.34
TPSA 57.61
RB 7
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
17227711 3k BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.71
17227711 3k B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.06
17227711 3k B2CL2
Q92843
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.16
Ta Structure Name Drugbank ID
0.6292 Epalrestat DB15293
0.5833 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID DB08177
0.4952 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE DB07838
0.4579 GSK-1059615 DB11962
0.4389 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid DB06998
0.4352 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID DB07539
0.4224 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE DB07540
0.4061 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE DB07534
0.4061 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE DB04769
0.4017 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE DB07533
0.4010 (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE DB07503
0.4009 CHROMOPHORE (GLU-TYR-GLY) DB04668
0.3990 (5E)-2-Amino-5-(2-pyridinylmethylene)-1,3-thiazol-4(5H)-one DB07529
0.3954 2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid DB03104
0.3923 (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one DB08574