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Compile Data Set for Download or QSAR

Found 16 hits of ki for monomerid = 50156083   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gamma-aminobutyric acid receptor subunit alpha-3


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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PubMed
0.770n/an/an/an/an/an/an/an/a



University of Sussex

Curated by ChEMBL


Assay Description
Binding affinity to GABA-A alpha3 (unknown origin)


J Med Chem 63: 3425-3446 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.770n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha3-beta3-gamma2 expressed in L(tk-) cells


J Med Chem 47: 5829-32 (2004)


Article DOI: 10.1021/jm040863t
BindingDB Entry DOI: 10.7270/Q2CZ36MC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha1 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.830n/an/an/an/an/an/an/an/a



University of Sussex

Curated by ChEMBL


Assay Description
Binding affinity to GABA-A alpha1 (unknown origin)


J Med Chem 63: 3425-3446 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.830n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha1-beta3-gamma2 expressed in L(tk-) cells


J Med Chem 47: 5829-32 (2004)


Article DOI: 10.1021/jm040863t
BindingDB Entry DOI: 10.7270/Q2CZ36MC
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.850n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha2-beta3-gamma2 expressed in L(tk-) cells


J Med Chem 47: 5829-32 (2004)


Article DOI: 10.1021/jm040863t
BindingDB Entry DOI: 10.7270/Q2CZ36MC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.850n/an/an/an/an/an/an/an/a



University of Sussex

Curated by ChEMBL


Assay Description
Binding affinity to GABA-A alpha2 (unknown origin)


J Med Chem 63: 3425-3446 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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1.40n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant human GABA-A alpha5beta3gamma2 receptor expressed in mouse L(tk-) cells by radioligand binding assay


Eur J Med Chem 171: 434-461 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.043
BindingDB Entry DOI: 10.7270/Q2125X0P
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha5 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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1.40n/an/an/an/an/an/an/an/a



University of Sussex

Curated by ChEMBL


Assay Description
Binding affinity to GABA-A alpha5 (unknown origin)


J Med Chem 63: 3425-3446 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01312
BindingDB Entry DOI: 10.7270/Q2VD72WN
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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1.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha5-beta3-gamma2 expressed in L(tk-) cells


J Med Chem 47: 5829-32 (2004)


Article DOI: 10.1021/jm040863t
BindingDB Entry DOI: 10.7270/Q2CZ36MC
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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3n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inverse agonist activity at recombinant human GABA-A alpha5beta3gamma2 receptor expressed in mouse L(tk-) cells by radioligand binding assay


Eur J Med Chem 171: 434-461 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.043
BindingDB Entry DOI: 10.7270/Q2125X0P
More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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395n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards gamma-aminobutyric-acid GABA-A receptor alpha4-beta3-gamma2


J Med Chem 47: 5829-32 (2004)


Article DOI: 10.1021/jm040863t
BindingDB Entry DOI: 10.7270/Q2CZ36MC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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>4.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards gamma-aminobutyric-acid GABA-A receptor alpha6-beta3-gamma2


J Med Chem 47: 5829-32 (2004)


Article DOI: 10.1021/jm040863t
BindingDB Entry DOI: 10.7270/Q2CZ36MC
More data for this
Ligand-Target Pair