iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1798

Identifiers

  • Common name: Venetoclax
  • Canonical SMILES: 
    CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
  • IUPAC name: 
    4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzenesulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide
  • InChi: 
    InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
  • InChiKey: 
    LQBVNQSMGBZMKD-UHFFFAOYSA-N

External links


49846579
CHEMBL3137309
LBM
DB11581

External search

Bibliography (1)

Publication Name
Birkinshaw Richard W., Gong Jia-nan, Luo Cindy S., Lio Daisy, White Christine A., Anderson Mary Ann, Blombery Piers, Lessene Guillaume, Majewski Ian J., Thijssen Rachel, Roberts Andrew W., Huang David C. S., Colman Peter M., Czabotar Peter E.. . Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations Nature Communications. venetoclax

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 10.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 867.32 g/mol
HBA 14
HBD 3
HBA + HBD 17
AlogP 6.76
TPSA 170.43
RB 12
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1038/s41467-019-10363-1 venetoclax B2CL1
Q07817 		B2L11
O43521 		Biochemical assay Surface Plasmon Resonance pKi (inhibition constant, -log10) 10.57
Ta Structure Name Drugbank ID
1.0000 Venetoclax DB11581
0.5839 Navitoclax DB12340
0.4182 Fasitibant DB15646
0.4118 Anatibant DB05038
0.3930 Zafirlukast DB00549
0.3893 SC-74020 DB01630
0.3879 VX-659 DB15177
0.3800 Repinotan DB06506
0.3750 Satavaptan DB14923
0.3736 Nelivaptan DB12643
0.3733 TP-271 DB15040
0.3676 Elismetrep DB15287
0.3670 EC-17 DB12559
0.3654 Ergotamine DB00696
0.3634 Eravacycline DB12329