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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'GABA A receptor alpha-4/beta-3/gamma-2'   
Target
(Institution)
LigandTarget
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
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214664
PNG
(5-chloromethyl-1-(2,6-dichloro-4-trifluoromethylph...)
Show SMILES CCCc1nnn(c1CCl)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H11Cl3F3N3/c1-2-3-10-11(6-14)22(21-20-10)12-8(15)4-7(5-9(12)16)13(17,18)19/h4-5H,2-3,6H2,1H3
PDB

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0.659n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214659
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-5-methyl-...)
Show SMILES CCCc1nnn(c1C)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H12Cl2F3N3/c1-3-4-11-7(2)21(20-19-11)12-9(14)5-8(6-10(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
PDB

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1.90n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214673
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-5-hydroxy...)
Show SMILES CCCc1nnn(c1CO)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H12Cl2F3N3O/c1-2-3-10-11(6-22)21(20-19-10)12-8(14)4-7(5-9(12)15)13(16,17)18/h4-5,22H,2-3,6H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214650
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4,5-dieth...)
Show SMILES CCc1nnn(c1CC)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H12Cl2F3N3/c1-3-10-11(4-2)21(20-19-10)12-8(14)5-7(6-9(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
PDB

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4.30n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214647
PNG
(1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-ethyl...)
Show SMILES CCc1c(C)nnn1-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C12H10Cl2F3N3/c1-3-10-6(2)18-19-20(10)11-8(13)4-7(5-9(11)14)12(15,16)17/h4-5H,3H2,1-2H3
PDB

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7n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214662
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4-ethyl-5...)
Show SMILES CCc1nnn(c1C)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C12H10Cl2F3N3/c1-3-10-6(2)20(19-18-10)11-8(13)4-7(5-9(11)14)12(15,16)17/h4-5H,3H2,1-2H3
PDB

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7.10n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214670
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-5-ethyl-4...)
Show SMILES CCCc1nnn(c1CC)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C14H14Cl2F3N3/c1-3-5-11-12(4-2)22(21-20-11)13-9(15)6-8(7-10(13)16)14(17,18)19/h6-7H,3-5H2,1-2H3
PDB

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8.10n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214665
PNG
(1-(2,6-dibromo-4-trifluoromethylphenyl)-5-methyl-4...)
Show SMILES CCCc1nnn(c1C)-c1c(Br)cc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C13H12Br2F3N3/c1-3-4-11-7(2)21(20-19-11)12-9(14)5-8(6-10(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
PDB

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14n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214653
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4-ethyl-5...)
Show SMILES CCCc1c(CC)nnn1-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C14H14Cl2F3N3/c1-3-5-12-11(4-2)20-21-22(12)13-9(15)6-8(7-10(13)16)14(17,18)19/h6-7H,3-5H2,1-2H3
PDB

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47n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214661
PNG
(4-chloromethyl-1-(2,6-dichloro-4-trifluoromethylph...)
Show SMILES CCCc1c(CCl)nnn1-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H11Cl3F3N3/c1-2-3-11-10(6-14)20-21-22(11)12-8(15)4-7(5-9(12)16)13(17,18)19/h4-5H,2-3,6H2,1H3
PDB

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67n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214648
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4,5-di-np...)
Show SMILES CCCc1nnn(c1CCC)-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C15H16Cl2F3N3/c1-3-5-12-13(6-4-2)23(22-21-12)14-10(16)7-9(8-11(14)17)15(18,19)20/h7-8H,3-6H2,1-2H3
PDB

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128n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214651
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4-hydroxy...)
Show SMILES CCCc1c(CO)nnn1-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H12Cl2F3N3O/c1-2-3-11-10(6-22)19-20-21(11)12-8(14)4-7(5-9(12)15)13(16,17)18/h4-5,22H,2-3,6H2,1H3
PDB

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345n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens)
BDBM50214666
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4-methyl-...)
Show SMILES CCCc1c(C)nnn1-c1c(Cl)cc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H12Cl2F3N3/c1-3-4-11-7(2)19-20-21(11)12-9(14)5-8(6-10(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
PDB

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539n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50106148
PNG
(5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]...)
Show SMILES Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
Show InChI InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
PDB

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n/an/a 28n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of [3H]-EBOB binding to drosophila GABA-A receptor (range 1-28)


Bioorg Med Chem Lett 11: 2979-81 (2001)

More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50106149
PNG
(1-(2,6-Dichloro-4-trifluoromethyl-phenyl)-4-(3-tri...)
Show InChI InChI=1S/C12H4Cl2F6N4/c13-7-1-5(11(15,16)17)2-8(14)9(7)24-4-6(3-21-24)10(22-23-10)12(18,19)20/h1-4H
PDB

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n/an/a 28n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of [3H]-EBOB binding to drosophila GABA-A receptor (range 1-28)


Bioorg Med Chem Lett 11: 2979-81 (2001)

More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50106148
PNG
(5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]...)
Show SMILES Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
Show InChI InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
PDB

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n/an/a 28n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of [3H]-EBOB binding to human GABA-A receptor beta3 subunit (range 1-28)


Bioorg Med Chem Lett 11: 2979-81 (2001)

More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50106149
PNG
(1-(2,6-Dichloro-4-trifluoromethyl-phenyl)-4-(3-tri...)
Show InChI InChI=1S/C12H4Cl2F6N4/c13-7-1-5(11(15,16)17)2-8(14)9(7)24-4-6(3-21-24)10(22-23-10)12(18,19)20/h1-4H
PDB

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n/an/a 28n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of [3H]-EBOB binding to human GABA-A receptor beta3 subunit (range 1-28)


Bioorg Med Chem Lett 11: 2979-81 (2001)

More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50395121
PNG
(CHEMBL2163548)
Show SMILES CN1C(=O)NC(=O)[C@](CC=C)(C1=O)c1cccc(c1)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N4O3/c1-3-7-14(11(24)20-13(26)23(2)12(14)25)9-5-4-6-10(8-9)15(21-22-15)16(17,18)19/h3-6,8H,1,7H2,2H3,(H,20,24,26)/t14-/m1/s1
PDB

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n/an/a 3.90E+3n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
PDB

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n/an/a 8.80E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50395120
PNG
(CHEMBL2163549)
Show SMILES CN1C(=O)NC(=O)[C@@](CC=C)(C1=O)c1cccc(c1)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N4O3/c1-3-7-14(11(24)20-13(26)23(2)12(14)25)9-5-4-6-10(8-9)15(21-22-15)16(17,18)19/h3-6,8H,1,7H2,2H3,(H,20,24,26)/t14-/m0/s1
PDB

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n/an/a 1.70E+5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells


Citation and Details
More data for this
Ligand-Target Pair