iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 958

Identifiers

  • Canonical SMILES: 
    O=C(O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(OCOc3ccc(cc3)\C=C3/SC(=S)N(C3=O)[C@H](C(=O)O)Cc3ccccc3)cc2)C1=O
  • IUPAC name: 
    (2S)-2-[(5Z)-5-[[4-[[4-[(Z)-[3-[(1S)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
  • InChi: 
    InChI=1S/C39H30N2O8S4/c42-34-32(52-38(50)40(34)30(36(44)45)19-24-7-3-1-4-8-24)21-26-11-15-28(16-12-26)48-23-49-29-17-13-27(14-18-29)22-33-35(43)41(39(51)53-33)31(37(46)47)20-25-9-5-2-6-10-25/h1-18,21-22,30-31H,19-20,23H2,(H,44,45)(H,46,47)/b32-21-,33-22-/t30-,31-/m0/s1
  • InChiKey: 
    KYTPZOARRDNICZ-TWLRFMQXSA-N

External links


44456362
CHEMBL406312
23324110

External search

Bibliography (1)

Publication Name
Wang L, Kong F, Kokoski CL, Andrews DW, Xing C. . Development of dimeric modulators for anti-apoptotic Bcl-2 proteins. Bioorganic & medicinal chemistry letters. D1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 782.09 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 8.96
TPSA 133.68
RB 14
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
18023349 D1 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.37
18023349 D1 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.62
18023349 D1 B2CL2
Q92843
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.64
Ta Structure Name Drugbank ID
0.5873 Epalrestat DB15293
0.5172 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID DB08177
0.5140 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE DB07838
0.5103 (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE DB07503
0.4909 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid DB06998
0.4140 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.4043 N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine DB03949
0.4009 Amoxicillin DB01060
0.3954 N-Caffeoyltyramine DB08754
0.3942 (2R,4S)-2-[(1R)-1-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid DB03658
0.3934 Carindacillin DB09319
0.3886 Benzylpenicillin DB01053
0.3865 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE DB04769
0.3865 GSK-1059615 DB11962
0.3863 Carfecillin DB13506