iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 228

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)c1ccc(cc1)-c1ccccc1
  • InChi: 
    InChI=1S/C43H47N5O6S2/c1-46(2)27-24-36(31-55-38-12-8-5-9-13-38)44-40-23-22-39(30-41(40)48(50)51)56(52,53)45-42(49)34-16-20-37(21-17-34)47-28-25-43(54-3,26-29-47)35-18-14-33(15-19-35)32-10-6-4-7-11-32/h4-23,30,36,44H,24-29,31H2,1-3H3,(H,45,49)/t36-/m1/s1
  • InChiKey: 
    DFMAYBTXVMUNDL-PSXMRANNSA-N

External links


168318269

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. 8n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.05 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 8n BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 8n B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.05
Ta Structure Name Drugbank ID
0.5353 Navitoclax DB12340
0.4783 Venetoclax DB11581
0.4663 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4336 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4059 Repinotan DB06506
0.4039 Zafirlukast DB00549
0.4016 Omidenepag isopropyl DB15071
0.4011 Sulfabenzamide DB09355
0.3966 VX-659 DB15177
0.3957 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3944 Pipotiazine DB01621
0.3942 SC-74020 DB01630
0.3937 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.3885 Elismetrep DB15287
0.3816 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394