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BDBM11021 (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol::trans,trans-Farnesol

SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]

InChI Key: InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N

Data: 7 KI  3 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 11021   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Monoamine oxidase type B (MAO-B)


(Homo sapiens (Human))
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
800 -8.31n/an/an/an/an/a7.425



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically. Competitive Ki values for both enzymes were determined by measuring initial rates ...


J Biol Chem 280: 15761-6 (2005)

More data for this
Ligand-Target Pair
Monoamine oxidase type B (MAO-B)


(Homo sapiens (Human))
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
2.30E+3 -7.69n/an/an/an/an/a7.525



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically. Competitive Ki values for both enzymes were determined by measuring initial rates ...


J Biol Chem 280: 15761-6 (2005)

More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Mus musculus)
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
2.40E+3 -7.66n/an/an/an/an/a7.425



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically. Competitive Ki values for both enzymes were determined by measuring initial rates ...


J Biol Chem 280: 15761-6 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
5.00E+3 -7.23n/an/an/an/an/a7.425



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically. Competitive Ki values for both enzymes were determined by measuring initial rates ...


J Biol Chem 280: 15761-6 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine oxidase type B (MAO-B) Mutant (I199F)


(Homo sapiens (human))
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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>1.00E+6n/an/an/an/an/an/an/an/a



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically. Competitive Ki values for both enzymes were determined by measuring initial rates ...


J Biol Chem 280: 15761-6 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine Oxidase Type B (MAO-B)


(Bos taurus)
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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>1.00E+6>-4.09n/an/an/an/an/a7.425



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically. Competitive Ki values for both enzymes were determined by measuring initial rates ...


J Biol Chem 280: 15761-6 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine oxidase type A (MAO-A)


(Homo sapiens (Human))
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
>1.00E+6>-4.09n/an/an/an/an/a7.525



Emory University



Assay Description
MAO A and MAO B activities were determined spectrophotometrically. Competitive Ki values for both enzymes were determined by measuring initial rates ...


J Biol Chem 280: 15761-6 (2005)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
n/an/a 4.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in estradiol 3-glucuronidation by LC-MS/MS method


Drug Metab Dispos 39: 322-9 (2011)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in bilirubin glucuronidation by LC-MS/MS method


Drug Metab Dispos 39: 322-9 (2011)

More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM11021
PNG
((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Show InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
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PubMed
n/an/a 8.14E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay


J Med Chem 53: 778-86 (2010)

More data for this
Ligand-Target Pair