iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 421

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)c1ccccc1-c1ccccc1
  • InChi: 
    InChI=1S/C43H47N5O6S2/c1-46(2)27-24-34(31-55-36-14-8-5-9-15-36)44-40-23-22-37(30-41(40)48(50)51)56(52,53)45-42(49)33-18-20-35(21-19-33)47-28-25-43(54-3,26-29-47)39-17-11-10-16-38(39)32-12-6-4-7-13-32/h4-23,30,34,44H,24-29,31H2,1-3H3,(H,45,49)/t34-/m1/s1
  • InChiKey: 
    DYEXZAMWDDJPBR-UUWRZZSWSA-N

External links


168315748

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. 8m

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 793.30 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.82
TPSA 136.80
RB 15
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 8m BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 8m B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5402 Navitoclax DB12340
0.4884 Venetoclax DB11581
0.4455 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4231 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4082 Repinotan DB06506
0.4042 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3968 SC-74020 DB01630
0.3965 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3902 Zafirlukast DB00549
0.3893 VX-659 DB15177
0.3846 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE DB07583
0.3846 Pipotiazine DB01621
0.3826 Omidenepag isopropyl DB15071
0.3822 Sulfabenzamide DB09355
0.3821 Anatibant DB05038