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Compile Data Set for Download or QSAR

Found 563 hits Enz. Inhib. hit(s) with Target = 'Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))'   
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-5


(Homo sapiens (Human))
BDBM50244073
PNG
(CHEMBL454866 | ethyl 7-fluoro-4-methyl-5-oxo-1,3a,...)
Show SMILES CCOC(=O)C1=C2N(CN1)c1ccc(F)cc1C(=O)N2C |t:5|
Show InChI InChI=1S/C14H14FN3O3/c1-3-21-14(20)11-12-17(2)13(19)9-6-8(15)4-5-10(9)18(12)7-16-11/h4-6,16H,3,7H2,1-2H3
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n/an/an/a 0.5n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50243982
PNG
(CHEMBL453324 | ethyl 4-ethyl-6,7-dimethoxy-9H-pyri...)
Show SMILES CCOC(=O)c1ncc2[nH]c3cc(OC)c(OC)cc3c2c1CC
Show InChI InChI=1S/C18H20N2O4/c1-5-10-16-11-7-14(22-3)15(23-4)8-12(11)20-13(16)9-19-17(10)18(21)24-6-2/h7-9,20H,5-6H2,1-4H3
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n/an/an/a 1n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244072
PNG
(8-Ethyl-5-methyl-6-oxo-3a,4,5,6-tetrahydro-1H-2,5,...)
Show SMILES CCOC(=O)C1=NCN2C1CN(C)C(=O)c1cc(CC)ccc21 |t:5|
Show InChI InChI=1S/C17H21N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h6-8,14H,4-5,9-10H2,1-3H3
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n/an/an/a 1.5n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50067419
PNG
(CHEMBL130416 | RY-066 | ethyl 9-oxo-7-(2-trimethyl...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCN1C(=O)c1cc(ccc-21)C#C[Si](C)(C)C |r|
Show InChI InChI=1S/C21H23N3O3Si/c1-5-27-21(26)18-19-17-8-10-23(17)20(25)15-12-14(9-11-28(2,3)4)6-7-16(15)24(19)13-22-18/h6-7,12-13,17H,5,8,10H2,1-4H3/t17-/m0/s1
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n/an/an/a 2.60n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM25878
PNG
(5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1H...)
Show SMILES CN1c2ccc(cc2C(=NCC1=O)c1ccccc1F)[N+]([O-])=O |c:9|
Show InChI InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
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n/an/an/a 3n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244074
PNG
(CHEMBL510658 | ethyl 7-azido-4-methyl-5-oxo-4,5-di...)
Show SMILES CCOC(=O)c1ncn2c1n(C)c(=O)c1cc(ccc21)N=[N+]=[N-]
Show InChI InChI=1S/C14H12N6O3/c1-3-23-14(22)11-12-19(2)13(21)9-6-8(17-18-15)4-5-10(9)20(12)7-16-11/h4-7H,3H2,1-2H3
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n/an/an/a 3.80n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
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n/an/an/a 4n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244118
PNG
(CHEMBL518197 | ethyl 12-oxo-15-[2-(trimethylsilyl)...)
Show SMILES CCOC(=O)c1ncn-2c1C1CCCN1C(=O)c1cc(ccc-21)C#C[Si](C)(C)C
Show InChI InChI=1S/C22H25N3O3Si/c1-5-28-22(27)19-20-18-7-6-11-24(18)21(26)16-13-15(10-12-29(2,3)4)8-9-17(16)25(20)14-23-19/h8-9,13-14,18H,5-7,11H2,1-4H3
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n/an/an/a 4n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM84956
PNG
(2-(4-Methoxy-phenyl)-2,5-dihydro-pyrazolo[4,3-c]qu...)
Show SMILES COc1ccc(cc1)-n1[nH]c2c(cnc3ccccc23)c1=O
Show InChI InChI=1S/C17H13N3O2/c1-22-12-8-6-11(7-9-12)20-17(21)14-10-18-15-5-3-2-4-13(15)16(14)19-20/h2-10,19H,1H3
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n/an/an/a 5n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244119
PNG
(CHEMBL461716 | ethyl 4-methyl-5-oxo-7-(2-(trimethy...)
Show SMILES CCOC(=O)c1ncn2c1n(C)c(=O)c1cc(ccc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C19H21N3O3Si/c1-6-25-19(24)16-17-21(2)18(23)14-11-13(9-10-26(3,4)5)7-8-15(14)22(17)12-20-16/h7-8,11-12H,6H2,1-5H3
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n/an/an/a 5n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50083894
PNG
(7-Ethynyl-1-methyl-5-phenyl-1,3-dihydro-benzo[e][1...)
Show SMILES CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)C#C |c:9|
Show InChI InChI=1S/C18H14N2O/c1-3-13-9-10-16-15(11-13)18(14-7-5-4-6-8-14)19-12-17(21)20(16)2/h1,4-11H,12H2,2H3
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n/an/an/a 7n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244033
PNG
(Abecarnil | CHEMBL454095 | isopropyl 6-(benzyloxy)...)
Show SMILES COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C
Show InChI InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3
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n/an/an/a 8.40n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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n/an/an/a 23n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244035
PNG
(Beta CCE | CHEMBL454606 | cid_105078 | ethyl 9H-py...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
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n/an/an/a 27n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM84957
PNG
(CGS 9896 | CHEMBL20042)
Show SMILES Clc1ccc(cc1)-n1[nH]c2c(cnc3ccccc23)c1=O
Show InChI InChI=1S/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h1-9,19H
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n/an/an/a 40n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50243981
PNG
(Beta CCM | CHEMBL453066 | Methyl Beta-carboline-3 ...)
Show SMILES COC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
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n/an/an/a 58n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244120
PNG
(CHEMBL461717 | tert-butyl 4-methyl-5-oxo-7-(2-(tri...)
Show SMILES Cn1c2c(ncn2c2ccc(cc2c1=O)C#C[Si](C)(C)C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C21H25N3O3Si/c1-21(2,3)27-20(26)17-18-23(4)19(25)15-12-14(10-11-28(5,6)7)8-9-16(15)24(18)13-22-17/h8-9,12-13H,1-7H3
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n/an/an/a 58n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244036
PNG
(Beta-CCT | CHEMBL509197 | tert-butyl 9H-pyrido[3,4...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)13-8-11-10-6-4-5-7-12(10)18-14(11)9-17-13/h4-9,18H,1-3H3
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n/an/an/a 111n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50017009
PNG
(2-Phenyl-2,3a-dihydro-pyrazolo[4,3-c]quinolin-3-on...)
Show SMILES O=c1n([nH]c2c1cnc1ccccc21)-c1ccccc1
Show InChI InChI=1S/C16H11N3O/c20-16-13-10-17-14-9-5-4-8-12(14)15(13)18-19(16)11-6-2-1-3-7-11/h1-10,18H
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n/an/an/a 200n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244037
PNG
(3-propoxy-9H-pyrido[3,4-b]indole | CHEMBL499814)
Show SMILES CCCOc1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3
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n/an/an/a 591n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50244034
PNG
(3-ethoxy-9H-pyrido[3,4-b]indole | CHEMBL498936)
Show SMILES CCOc1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C13H12N2O/c1-2-16-13-7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-8,15H,2H2,1H3
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n/an/an/a 826n/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133600
PNG
(US8846719, 311)
Show SMILES Cc1onc(c1COC(O)Cc1ccc(cn1)C(N)=O)-c1ccc(Cl)cn1
Show InChI InChI=1S/C18H17ClN4O4/c1-10-14(17(23-27-10)15-5-3-12(19)8-22-15)9-26-16(24)6-13-4-2-11(7-21-13)18(20)25/h2-5,7-8,16,24H,6,9H2,1H3,(H2,20,25)
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US Patent
0.100 -53.1n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133597
PNG
(US8846719, 308)
Show SMILES Cc1onc(c1COC(c1ccc(cn1)C(N)=O)C(F)(F)F)-c1ccc(Cl)cn1
Show InChI InChI=1S/C18H14ClF3N4O3/c1-9-12(15(26-29-9)13-5-3-11(19)7-25-13)8-28-16(18(20,21)22)14-4-2-10(6-24-14)17(23)27/h2-7,16H,8H2,1H3,(H2,23,27)
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0.200 -51.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10467
PNG
(US8846719, 294)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)NCC(F)(F)F)-c1ccc(F)cn1
Show InChI InChI=1S/C18H14F4N4O3/c1-10-13(16(26-29-10)14-4-3-12(19)7-23-14)8-28-15-5-2-11(6-24-15)17(27)25-9-18(20,21)22/h2-7H,8-9H2,1H3,(H,25,27)
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US Patent
0.300 -50.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10517
PNG
(US8846719, 302)
Show SMILES CC(C)NC(=O)c1ccc(OCc2c(C)onc2-c2ccc(Cl)cn2)nc1
Show InChI InChI=1S/C19H19ClN4O3/c1-11(2)23-19(25)13-4-7-17(22-8-13)26-10-15-12(3)27-24-18(15)16-6-5-14(20)9-21-16/h4-9,11H,10H2,1-3H3,(H,23,25)
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0.300 -50.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10484
PNG
(US11091471, Example RO-301 | US8846719, 301)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)NC1CCOCC1)-c1ccc(Cl)cn1
Show InChI InChI=1S/C21H21ClN4O4/c1-13-17(20(26-30-13)18-4-3-15(22)11-23-18)12-29-19-5-2-14(10-24-19)21(27)25-16-6-8-28-9-7-16/h2-5,10-11,16H,6-9,12H2,1H3,(H,25,27)
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0.300 -50.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10673
PNG
(US8846719, 289)
Show SMILES CC(C)NC(=O)c1ccc(OCc2c(C)onc2C2CCC(F)CN2)nc1
Show InChI InChI=1S/C19H25FN4O3/c1-11(2)23-19(25)13-4-7-17(22-8-13)26-10-15-12(3)27-24-18(15)16-6-5-14(20)9-21-16/h4,7-8,11,14,16,21H,5-6,9-10H2,1-3H3,(H,23,25)
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0.300 -50.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10521
PNG
(US8846719, 303)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)NC1CC1)-c1ccc(Cl)cn1
Show InChI InChI=1S/C19H17ClN4O3/c1-11-15(18(24-27-11)16-6-3-13(20)9-21-16)10-26-17-7-2-12(8-22-17)19(25)23-14-4-5-14/h2-3,6-9,14H,4-5,10H2,1H3,(H,23,25)
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0.300 -50.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50610205
PNG
(CHEMBL5268764)
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0.300n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133596
PNG
(US8846719, 306)
Show SMILES Cc1onc(c1COC(C1CC1)c1ccc(cn1)C(N)=O)-c1ccc(Cl)cn1
Show InChI InChI=1S/C20H19ClN4O3/c1-11-15(18(25-28-11)16-7-5-14(21)9-24-16)10-27-19(12-2-3-12)17-6-4-13(8-23-17)20(22)26/h4-9,12,19H,2-3,10H2,1H3,(H2,22,26)
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US Patent
0.300 -50.5n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50049736
PNG
(8-Ethynyl-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES CN1Cc2c(ncn2-c2ccc(cc2C1=O)C#C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H19N3O3/c1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4/h1,7-9,11H,10H2,2-5H3
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0.400n/an/an/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


J Med Chem 51: 3788-803 (2008)


Article DOI: 10.1021/jm701433b
BindingDB Entry DOI: 10.7270/Q2FQ9XH6
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10672
PNG
(US8846719, 288)
Show SMILES Cc1onc(C2CCC(F)CN2)c1COc1ccc(cn1)C(=O)NC1CCOCC1
Show InChI InChI=1S/C21H27FN4O4/c1-13-17(20(26-30-13)18-4-3-15(22)11-23-18)12-29-19-5-2-14(10-24-19)21(27)25-16-6-8-28-9-7-16/h2,5,10,15-16,18,23H,3-4,6-9,11-12H2,1H3,(H,25,27)
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US Patent
0.400 -49.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10468
PNG
(US8846719, 295)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)NCCO)-c1ccc(F)cn1
Show InChI InChI=1S/C18H17FN4O4/c1-11-14(17(23-27-11)15-4-3-13(19)9-21-15)10-26-16-5-2-12(8-22-16)18(25)20-6-7-24/h2-5,8-9,24H,6-7,10H2,1H3,(H,20,25)
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0.400 -49.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10711
PNG
(US8846719, 292)
Show SMILES Cc1onc(C2CCC(F)CN2)c1COc1ccc(cn1)C(=O)NCC1CC1
Show InChI InChI=1S/C20H25FN4O3/c1-12-16(19(25-28-12)17-6-5-15(21)10-22-17)11-27-18-7-4-14(9-23-18)20(26)24-8-13-2-3-13/h4,7,9,13,15,17,22H,2-3,5-6,8,10-11H2,1H3,(H,24,26)
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0.400 -49.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133578
PNG
(US8846719, 270)
Show SMILES CC(C)NC(=O)c1ccc(OCc2c(C)onc2-c2ccc(Cl)cc2F)nc1
Show InChI InChI=1S/C20H19ClFN3O3/c1-11(2)24-20(26)13-4-7-18(23-9-13)27-10-16-12(3)28-25-19(16)15-6-5-14(21)8-17(15)22/h4-9,11H,10H2,1-3H3,(H,24,26)
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0.400 -49.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133599
PNG
(US8846719, 310)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)N1CCSCC1)-c1ccc(Cl)cn1
Show InChI InChI=1S/C20H19ClN4O3S/c1-13-16(19(24-28-13)17-4-3-15(21)11-22-17)12-27-18-5-2-14(10-23-18)20(26)25-6-8-29-9-7-25/h2-5,10-11H,6-9,12H2,1H3
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0.400 -49.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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0.450n/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
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM50144861
PNG
(3-(5-Methyl-isoxazol-3-yl)-6-(pyridin-2-ylmethoxy)...)
Show SMILES Cc1cc(no1)-c1nnc2c3ccccc3c(OCc3ccccn3)nn12
Show InChI InChI=1S/C19H14N6O2/c1-12-10-16(24-27-12)18-22-21-17-14-7-2-3-8-15(14)19(23-25(17)18)26-11-13-6-4-5-9-20-13/h2-10H,11H2,1H3
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0.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133568
PNG
(US8846719, 260)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)N[C@H]1CCC[C@@H]1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClN3O4/c1-13-17(21(26-30-13)14-5-8-16(23)9-6-14)12-29-20-10-7-15(11-24-20)22(28)25-18-3-2-4-19(18)27/h5-11,18-19,27H,2-4,12H2,1H3,(H,25,28)/t18-,19-/m0/s1
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US Patent
0.5 -49.3n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10667
PNG
(US8846719, 284)
Show SMILES Cc1onc(C2CCCCN2)c1COc1ccc(cn1)C(=O)NCCO
Show InChI InChI=1S/C18H24N4O4/c1-12-14(17(22-26-12)15-4-2-3-7-19-15)11-25-16-6-5-13(10-21-16)18(24)20-8-9-23/h5-6,10,15,19,23H,2-4,7-9,11H2,1H3,(H,20,24)
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0.5 -49.3n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10483
PNG
(US8846719, 297)
Show SMILES CCNC(=O)c1ccc(OCc2c(C)onc2-c2ccc(F)cn2)nc1
Show InChI InChI=1S/C18H17FN4O3/c1-3-20-18(24)12-4-7-16(22-8-12)25-10-14-11(2)26-23-17(14)15-6-5-13(19)9-21-15/h4-9H,3,10H2,1-2H3,(H,20,24)
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0.5 -49.3n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133565
PNG
(US8846719, 257)
Show SMILES C[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2-c2ccc(Cl)cc2)nc1
Show InChI InChI=1S/C20H20ClN3O4/c1-12(10-25)23-20(26)15-5-8-18(22-9-15)27-11-17-13(2)28-24-19(17)14-3-6-16(21)7-4-14/h3-9,12,25H,10-11H2,1-2H3,(H,23,26)/t12-/m0/s1
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US Patent
0.5 -49.3n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133594
PNG
(US8846719, 299)
Show SMILES C[C@H](NC(=O)c1ccc(OCc2c(C)onc2-c2ccc(F)cn2)nc1)C(F)(F)F
Show InChI InChI=1S/C19H16F4N4O3/c1-10-14(17(27-30-10)15-5-4-13(20)8-24-15)9-29-16-6-3-12(7-25-16)18(28)26-11(2)19(21,22)23/h3-8,11H,9H2,1-2H3,(H,26,28)/t11-/m0/s1
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US Patent
0.5 -49.3n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133542
PNG
(US8846719, 234)
Show SMILES CC(NC(=O)c1ccc(OCc2c(C)onc2-c2ccccc2)nc1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N3O3/c1-12-16(18(26-29-12)14-6-4-3-5-7-14)11-28-17-9-8-15(10-24-17)19(27)25-13(2)20(21,22)23/h3-10,13H,11H2,1-2H3,(H,25,27)
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US Patent
0.600 -48.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133598
PNG
(US8846719, 309)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)N1CCOCC1)-c1ccc(Cl)cn1
Show InChI InChI=1S/C20H19ClN4O4/c1-13-16(19(24-29-13)17-4-3-15(21)11-22-17)12-28-18-5-2-14(10-23-18)20(26)25-6-8-27-9-7-25/h2-5,10-11H,6-9,12H2,1H3
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US Patent
0.600 -48.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133593
PNG
(US8846719, 305)
Show SMILES Cc1onc(c1COC(O)C(C)(C)c1ccc(cn1)C(N)=O)-c1ccc(Cl)cn1
Show InChI InChI=1S/C20H21ClN4O4/c1-11-14(17(25-29-11)15-6-5-13(21)9-23-15)10-28-19(27)20(2,3)16-7-4-12(8-24-16)18(22)26/h4-9,19,27H,10H2,1-3H3,(H2,22,26)
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US Patent
0.600 -48.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133595
PNG
(US8846719, 298)
Show SMILES Cc1onc(c1COCc1ccc(cn1)C(N)=O)-c1ccc(F)cn1
Show InChI InChI=1S/C17H15FN4O3/c1-10-14(16(22-25-10)15-5-3-12(18)7-21-15)9-24-8-13-4-2-11(6-20-13)17(19)23/h2-7H,8-9H2,1H3,(H2,19,23)
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US Patent
0.600 -48.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM133581
PNG
(US8846719, 273)
Show SMILES CC(C)NC(=O)c1ccc(OCc2c(C)onc2-c2ccccn2)nc1
Show InChI InChI=1S/C19H20N4O3/c1-12(2)22-19(24)14-7-8-17(21-10-14)25-11-15-13(3)26-23-18(15)16-6-4-5-9-20-16/h4-10,12H,11H2,1-3H3,(H,22,24)
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US Patent
0.600 -48.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM11505
PNG
(US8846719, 307)
Show SMILES Cc1onc(C2CNCC(Cl)C2)c1COc1ccc(cn1)C(=O)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C20H25ClN4O5S/c1-13-17(19(24-30-13)15-8-16(21)11-22-9-15)12-29-18-3-2-14(10-23-18)20(26)25-4-6-31(27,28)7-5-25/h2-3,10,15-16,22H,4-9,11-12H2,1H3
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US Patent
0.600 -48.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM10677
PNG
(US8846719, 290)
Show SMILES Cc1onc(C2CCC(F)CN2)c1COc1ccc(cn1)C(=O)NC1CC1
Show InChI InChI=1S/C19H23FN4O3/c1-11-15(18(24-27-11)16-6-3-13(20)9-21-16)10-26-17-7-2-12(8-22-17)19(25)23-14-4-5-14/h2,7-8,13-14,16,21H,3-6,9-10H2,1H3,(H,23,25)
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US Patent
0.600 -48.9n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


Assay Description
Radioligand binding assays were carried out in a volume of 200 mL (96-well plates) which contained 100 mL of cell memebranes, [3H]flumazenil at a con...


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
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