iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 396

Identifiers

  • Canonical SMILES: 
    COc1ccccc1C1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O)OC
  • InChi: 
    InChI=1S/C38H45N5O7S2/c1-41(2)23-20-29(27-51-31-10-6-5-7-11-31)39-34-19-18-32(26-35(34)43(45)46)52(47,48)40-37(44)28-14-16-30(17-15-28)42-24-21-38(50-4,22-25-42)33-12-8-9-13-36(33)49-3/h5-19,26,29,39H,20-25,27H2,1-4H3,(H,40,44)/t29-/m1/s1
  • InChiKey: 
    SAWXOQHNTGHHPU-GDLZYMKVSA-N

External links


168316115

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. 8k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 747.28 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.01
TPSA 146.03
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 8k BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.80
17256834 8k B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.96
Ta Structure Name Drugbank ID
0.5108 Navitoclax DB12340
0.5017 Venetoclax DB11581
0.4500 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.4412 Repinotan DB06506
0.4370 Zafirlukast DB00549
0.4267 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid DB02449
0.4189 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4100 Elismetrep DB15287
0.4061 VX-659 DB15177
0.4051 Anatibant DB05038
0.4014 GLPG-0187 DB12297
0.4008 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE DB08213
0.3974 Taprenepag DB12623
0.3958 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.3945 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081