BDBM50388398 CHEMBL561057::SQ-109

SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3

InChI Key InChIKey=JFIBVDBTCDTBRH-UHFFFAOYSA-N

Data  2 KI  5 IC50  2 Kd

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50388398   

TargetGeranylgeranyl pyrophosphate synthase(Human)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataIC50: 4.50E+3nMAssay Description:Inhibition of human geranylgeranyl diphosphate synthaseMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
Target4,4'-diapophytoene synthase(Staphylococcus aureus)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of Staphylococcus aureus CrtMMore data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetSqualene synthase(Human)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human SQSMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Human)
Federal University of Parana

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataIC50: 5.50E+3nMAssay Description:Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S fo...More data for this Ligand-Target Pair
In DepthDetails
PubMed
TargetTrehalose monomycolate exporter MmpL3(Mycolicibacterium smegmatis (strain ATCC 700084 / ...)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataKd:  1.60E+3nMAssay Description:Binding affinity to C-terminal 10XHis-tagged Mycobacterium smegmatis mc2 155 MmpL3 expressed in Mycobacterium smegmatis mc2 155 cells by microscale t...More data for this Ligand-Target Pair
In DepthDetails
PubMedPDB3D3D Structure (crystal)
TargetTrehalose monomycolate exporter MmpL3(Mycolicibacterium smegmatis (strain ATCC 700084 / ...)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataKd:  4.00E+5nMAssay Description:Binding affinity to Mycobacterium smegmatis MmpL3 by surface plasmon resonance assayMore data for this Ligand-Target Pair
In DepthDetails
PubMedPDB3D3D Structure (crystal)
TargetUndecaprenyl-diphosphatase(Escherichia coli (strain K12))
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataIC50: 3.20E+4nMAssay Description:Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite...More data for this Ligand-Target Pair
In DepthDetails
PubMed
Target4,4'-diapophytoene synthase(Staphylococcus aureus)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataKi:  360nMAssay Description:Inhibition of Staphylococcus aureus ATCC 27659 dehydrosqualene synthase expressed in Escherichia coli BL21(DE3) after 30 mins by spectrophotometric a...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetSqualene synthase(Human)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50388398(SQ-109 | CHEMBL561057)
Affinity DataKi:  740nMAssay Description:Inhibition of human squalene synthaseMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed