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SMILES: COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1

InChI Key: InChIKey=XZZYCJOGZYEPPW-UHFFFAOYSA-N

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 20 hits for monomerid = 50419338   
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
Sodium- and chloride-dependent betaine transporter


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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1.40E+3n/an/an/an/an/an/an/an/a



Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen , 2100 Copenhagen, Denmark.

Curated by ChEMBL


Assay Description
Inhibition of mouse BGT1 expressed in hamster BHK cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method


J Med Chem 60: 8834-8846 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00924
BindingDB Entry DOI: 10.7270/Q2M61NN1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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1.50E+4n/an/an/an/an/an/an/an/a



Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen , 2100 Copenhagen, Denmark.

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT3 expressed in hamster BHK cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method


J Med Chem 60: 8834-8846 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00924
BindingDB Entry DOI: 10.7270/Q2M61NN1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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1.90E+4n/an/an/an/an/an/an/an/a



Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen , 2100 Copenhagen, Denmark.

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT1 expressed in hamster BHK cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method


J Med Chem 60: 8834-8846 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00924
BindingDB Entry DOI: 10.7270/Q2M61NN1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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4.10E+4n/an/an/an/an/an/an/an/a



Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen , 2100 Copenhagen, Denmark.

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT2 expressed in hamster BHK cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method


J Med Chem 60: 8834-8846 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00924
BindingDB Entry DOI: 10.7270/Q2M61NN1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.17E+4n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells


Bioorg Med Chem 19: 6492-504 (2011)


Article DOI: 10.1016/j.bmc.2011.08.039
BindingDB Entry DOI: 10.7270/Q2154JB8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent betaine transporter


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.060
BindingDB Entry DOI: 10.7270/Q2KH0Q0R
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.060
BindingDB Entry DOI: 10.7270/Q2KH0Q0R
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT4 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.060
BindingDB Entry DOI: 10.7270/Q2KH0Q0R
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 4.10E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT3 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.060
BindingDB Entry DOI: 10.7270/Q2KH0Q0R
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Homo sapiens (Human))
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 8.92E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2


(Homo sapiens (Human))
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 6.20E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.14E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent betaine transporter


(Homo sapiens (Human))
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 5.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.02E+4n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT1-mediated [3H]GABA uptake expressed in human HEK cells


Bioorg Med Chem 19: 6492-504 (2011)


Article DOI: 10.1016/j.bmc.2011.08.039
BindingDB Entry DOI: 10.7270/Q2154JB8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 8.13E+3n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells


Bioorg Med Chem 19: 6492-504 (2011)


Article DOI: 10.1016/j.bmc.2011.08.039
BindingDB Entry DOI: 10.7270/Q2154JB8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.51E+4n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT4-mediated [3H]GABA uptake expressed in BHK cells


Bioorg Med Chem 19: 6492-504 (2011)


Article DOI: 10.1016/j.bmc.2011.08.039
BindingDB Entry DOI: 10.7270/Q2154JB8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 4.07E+4n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in BHK cells


Bioorg Med Chem 19: 6492-504 (2011)


Article DOI: 10.1016/j.bmc.2011.08.039
BindingDB Entry DOI: 10.7270/Q2154JB8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.41E+3n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in BHK cells


Bioorg Med Chem 19: 6492-504 (2011)


Article DOI: 10.1016/j.bmc.2011.08.039
BindingDB Entry DOI: 10.7270/Q2154JB8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent betaine transporter


(Homo sapiens (Human))
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 5.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


Bioorg Med Chem 21: 4938-50 (2013)


Article DOI: 10.1016/j.bmc.2013.06.063
BindingDB Entry DOI: 10.7270/Q2NZ891C
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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Article
PubMed
n/an/a 1.91E+4n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT1-mediated [3H]GABA uptake expressed in BHK cells


Bioorg Med Chem 19: 6492-504 (2011)


Article DOI: 10.1016/j.bmc.2011.08.039
BindingDB Entry DOI: 10.7270/Q2154JB8
More data for this
Ligand-Target Pair