iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1131

Identifiers

  • Canonical SMILES: 
    COC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O)c1ccccc1C
  • InChi: 
    InChI=1S/C38H45N5O6S2/c1-28-10-8-9-13-34(28)38(49-4)21-24-42(25-22-38)31-16-14-29(15-17-31)37(44)40-51(47,48)33-18-19-35(36(26-33)43(45)46)39-30(20-23-41(2)3)27-50-32-11-6-5-7-12-32/h5-19,26,30,39H,20-25,27H2,1-4H3,(H,40,44)/t30-/m1/s1
  • InChiKey: 
    MVUJDHHTHWIGQU-SSEXGKCCSA-N

External links


168317892

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 8j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 731.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 5.68
TPSA 136.80
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 8j BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.85
17256834 8j B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5356 Navitoclax DB12340
0.4881 Venetoclax DB11581
0.4737 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4395 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4130 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4078 Sulfabenzamide DB09355
0.4051 Repinotan DB06506
0.4032 Zafirlukast DB00549
0.4000 Pipotiazine DB01621
0.3992 SC-74020 DB01630
0.3991 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3958 VX-659 DB15177
0.3907 GLPG-0187 DB12297
0.3898 Omidenepag isopropyl DB15071
0.3876 Elismetrep DB15287