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Compile Data Set for Download or QSAR

Found 43 hits of ic50 data for polymerid = 49000543,50001801,5521   
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
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337263
PNG
(3-(2-chlorobenzyloxy)-2-(2-fluorophenyl)-2H-pyrazo...)
Show SMILES Fc1ccccc1-n1nc2c(cnc3ccccc23)c1OCc1ccccc1Cl
Show InChI InChI=1S/C23H15ClFN3O/c24-18-9-3-1-7-15(18)14-29-23-17-13-26-20-11-5-2-8-16(20)22(17)27-28(23)21-12-6-4-10-19(21)25/h1-13H,14H2
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(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/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM98558
PNG
(US8492408, 7a)
Show SMILES COc1ncccc1-c1cc(ccn1)-n1cnc2cc(ccc12)C(C)(C)O
Show InChI InChI=1S/C21H20N4O2/c1-21(2,26)14-6-7-19-18(11-14)24-13-25(19)15-8-10-22-17(12-15)16-5-4-9-23-20(16)27-3/h4-13,26H,1-3H3
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n/an/a 1.20n/an/an/an/an/an/a



Aniona APS

US Patent


Assay Description
In vitro inhibition assay using GABA receptor.


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM98560
PNG
(US8492408, 7c)
Show SMILES CC(C)(O)c1ccc2n(cnc2c1)-c1ccnc(c1)-c1ccncc1F
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)13-3-4-19-18(9-13)24-12-25(19)14-5-8-23-17(10-14)15-6-7-22-11-16(15)21/h3-12,26H,1-2H3
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n/an/a 7.5n/an/an/an/an/an/a



Aniona APS

US Patent


Assay Description
In vitro inhibition assay using GABA receptor.


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM26266
PNG
(Ambien | CHEMBL911 | Dalparan | N,N-dimethyl-2-[6-...)
Show SMILES CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1
Show InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Flumazenil binding to recombinant GABA-A receptor alpha-1 subunit in cerebellum


Bioorg Med Chem Lett 7: 2277-2282 (1997)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM98561
PNG
(US8492408, 7d)
Show SMILES CC(C)(O)c1ccc2n(cnc2c1)-c1ccnc(c1)-c1ccncc1C#N
Show InChI InChI=1S/C21H17N5O/c1-21(2,27)15-3-4-20-19(9-15)25-13-26(20)16-5-8-24-18(10-16)17-6-7-23-12-14(17)11-22/h3-10,12-13,27H,1-2H3
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n/an/a 26n/an/an/an/an/an/a



Aniona APS

US Patent


Assay Description
In vitro inhibition assay using GABA receptor.


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
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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)


Citation and Details
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
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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)


Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3


(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
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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)


Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3


(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
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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)


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM98559
PNG
(US8492408, 7b)
Show SMILES CC(C)(O)c1ccc2n(cnc2c1)-c1ccnc(c1)-c1cccnc1Cl
Show InChI InChI=1S/C20H17ClN4O/c1-20(2,26)13-5-6-18-17(10-13)24-12-25(18)14-7-9-22-16(11-14)15-4-3-8-23-19(15)21/h3-12,26H,1-2H3
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n/an/a 38n/an/an/an/an/an/a



Aniona APS

US Patent


Assay Description
In vitro inhibition assay using GABA receptor.


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337265
PNG
(3-(2-chlorobenzyloxy)-2-(4-chlorophenyl)-6,7,8,9-t...)
Show SMILES Clc1ccc(cc1)-n1nc2c3CCCCc3ncc2c1OCc1ccccc1Cl
Show InChI InChI=1S/C23H19Cl2N3O/c24-16-9-11-17(12-10-16)28-23(29-14-15-5-1-3-7-20(15)25)19-13-26-21-8-4-2-6-18(21)22(19)27-28/h1,3,5,7,9-13H,2,4,6,8,14H2
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n/an/a 46n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337271
PNG
(2-(4-chlorophenyl)-3-(4-fluorobenzyloxy)-6,7,8,9-t...)
Show SMILES Fc1ccc(COc2n(nc3c4CCCCc4ncc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H19ClFN3O/c24-16-7-11-18(12-8-16)28-23(29-14-15-5-9-17(25)10-6-15)20-13-26-21-4-2-1-3-19(21)22(20)27-28/h5-13H,1-4,14H2
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n/an/a 50n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337264
PNG
(2-(benzo[d][1,3]dioxol-5-yl)-3-(2-chlorobenzyloxy)...)
Show SMILES Clc1ccccc1COc1n(nc2c1cnc1ccccc21)-c1ccc2OCOc2c1
Show InChI InChI=1S/C24H16ClN3O3/c25-19-7-3-1-5-15(19)13-29-24-18-12-26-20-8-4-2-6-17(20)23(18)27-28(24)16-9-10-21-22(11-16)31-14-30-21/h1-12H,13-14H2
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n/an/a 50n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337270
PNG
(2-(4-chlorophenyl)-3-(2-fluorobenzyloxy)-6,7,8,9-t...)
Show SMILES Fc1ccccc1COc1n(nc2c3CCCCc3ncc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClFN3O/c24-16-9-11-17(12-10-16)28-23(29-14-15-5-1-3-7-20(15)25)19-13-26-21-8-4-2-6-18(21)22(19)27-28/h1,3,5,7,9-13H,2,4,6,8,14H2
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n/an/a 64n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337274
PNG
(3-(2-chlorobenzyloxy)-2-(4-chlorophenyl)-2H-pyrazo...)
Show SMILES Clc1ccc(cc1)-n1nc2c(cnc3ccccc23)c1OCc1ccccc1Cl
Show InChI InChI=1S/C23H15Cl2N3O/c24-16-9-11-17(12-10-16)28-23(29-14-15-5-1-3-7-20(15)25)19-13-26-21-8-4-2-6-18(21)22(19)27-28/h1-13H,14H2
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n/an/a 64n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337268
PNG
(3-(2-chlorobenzyloxy)-2-(4-chlorophenyl)-8,8-dimet...)
Show SMILES CC1(C)CCc2ncc3c(OCc4ccccc4Cl)n(nc3c2C1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23Cl2N3O/c1-25(2)12-11-22-19(13-25)23-20(14-28-22)24(31-15-16-5-3-4-6-21(16)27)30(29-23)18-9-7-17(26)8-10-18/h3-10,14H,11-13,15H2,1-2H3
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n/an/a 67n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337272
PNG
(2-(4-chlorophenyl)-3-(cyclopropylmethoxy)-2H-pyraz...)
Show SMILES Clc1ccc(cc1)-n1nc2c(cnc3ccccc23)c1OCC1CC1
Show InChI InChI=1S/C20H16ClN3O/c21-14-7-9-15(10-8-14)24-20(25-12-13-5-6-13)17-11-22-18-4-2-1-3-16(18)19(17)23-24/h1-4,7-11,13H,5-6,12H2
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n/an/a 74n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337275
PNG
(2-(4-chlorophenyl)-3-(cyclopropylmethoxy)-6,7,8,9-...)
Show SMILES Clc1ccc(cc1)-n1nc2c3CCCCc3ncc2c1OCC1CC1
Show InChI InChI=1S/C20H20ClN3O/c21-14-7-9-15(10-8-14)24-20(25-12-13-5-6-13)17-11-22-18-4-2-1-3-16(18)19(17)23-24/h7-11,13H,1-6,12H2
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n/an/a 94n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/ beta-1


(Homo sapiens (Human))
BDBM26266
PNG
(Ambien | CHEMBL911 | Dalparan | N,N-dimethyl-2-[6-...)
Show SMILES CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1
Show InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro functional inhibitory potency for prevention of sarafotoxin S6c induced constriction of rat tracheal rings (ETB r...


Bioorg Med Chem Lett 7: 2277-2282 (1997)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337277
PNG
(2-(4-chlorophenyl)-3-(cyclopropylmethoxy)-8-(1H-im...)
Show SMILES Clc1ccc(cc1)-n1nc2c(cnc3ccc(cc23)-n2ccnc2)c1OCC1CC1
Show InChI InChI=1S/C23H18ClN5O/c24-16-3-5-17(6-4-16)29-23(30-13-15-1-2-15)20-12-26-21-8-7-18(28-10-9-25-14-28)11-19(21)22(20)27-29/h3-12,14-15H,1-2,13H2
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n/an/a 134n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50097413
PNG
(CHEMBL3586473)
Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12
Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)
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n/an/a 150n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)


ACS Med Chem Lett 6: 630-4 (2015)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337269
PNG
(3-(4-chlorobenzyloxy)-2-(4-chlorophenyl)-6,7,8,9-t...)
Show SMILES Clc1ccc(COc2n(nc3c4CCCCc4ncc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H19Cl2N3O/c24-16-7-5-15(6-8-16)14-29-23-20-13-26-21-4-2-1-3-19(21)22(20)27-28(23)18-11-9-17(25)10-12-18/h5-13H,1-4,14H2
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n/an/a 157n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337266
PNG
(3-(2-chlorobenzyloxy)-2-(4-chlorophenyl)-2,6,7,8,9...)
Show SMILES Clc1ccc(cc1)-n1nc2c3CCCCCc3ncc2c1OCc1ccccc1Cl
Show InChI InChI=1S/C24H21Cl2N3O/c25-17-10-12-18(13-11-17)29-24(30-15-16-6-4-5-8-21(16)26)20-14-27-22-9-3-1-2-7-19(22)23(20)28-29/h4-6,8,10-14H,1-3,7,9,15H2
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n/an/a 242n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 330n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)


ACS Med Chem Lett 6: 630-4 (2015)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50244157
PNG
(CHEMBL458317 | N-(4-chlorophenyl)-5-(2-(methylthio...)
Show SMILES CSc1nccc(n1)-c1ccc(s1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClN3O2S3/c1-22-15-17-9-8-12(18-15)13-6-7-14(23-13)24(20,21)19-11-4-2-10(16)3-5-11/h2-9,19H,1H3
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n/an/a 470n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 490n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)


ACS Med Chem Lett 6: 630-4 (2015)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50244155
PNG
(1-(4-chlorobenzoyl)-3-(methylthio)-hexahydrobenzo[...)
Show SMILES CSC1SC(C2CCCC(=O)C12)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClO2S2/c1-20-16-13-11(3-2-4-12(13)18)15(21-16)14(19)9-5-7-10(17)8-6-9/h5-8,11,13,15-16H,2-4H2,1H3
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n/an/a 580n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50244154
PNG
(1-(4-chlorobenzoyl)-6,6-dimethyl-3-(methylthio)-he...)
Show SMILES CSC1SC(C2CC(C)(C)CC(=O)C12)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H21ClO2S2/c1-18(2)8-12-14(13(20)9-18)17(22-3)23-16(12)15(21)10-4-6-11(19)7-5-10/h4-7,12,14,16-17H,8-9H2,1-3H3
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n/an/a 580n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50244192
PNG
((3-aminobenzo[b]thiophen-2-yl)(4-chlorophenyl)meth...)
Show SMILES Nc1c(sc2ccccc12)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClNOS/c16-10-7-5-9(6-8-10)14(18)15-13(17)11-3-1-2-4-12(11)19-15/h1-8H,17H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50337276
PNG
(3-(2-chlorophenoxy)-2-(4-chlorophenyl)-6,7,8,9-tet...)
Show SMILES Clc1ccc(cc1)-n1nc2c3CCCCc3ncc2c1Oc1ccccc1Cl
Show InChI InChI=1S/C22H17Cl2N3O/c23-14-9-11-15(12-10-14)27-22(28-20-8-4-2-6-18(20)24)17-13-25-19-7-3-1-5-16(19)21(17)26-27/h2,4,6,8-13H,1,3,5,7H2
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n/an/a>3.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells


Bioorg Med Chem Lett 21: 1523-6 (2011)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
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
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n/an/a 3.80E+3n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)

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
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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


J Med Chem 55: 6554-65 (2012)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50184953
PNG
(A-33903 | CHEMBL204738 | N-(2-oxo-5-phenyl-2,3-dih...)
Show SMILES CC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
Show InChI InChI=1S/C17H15N3O2/c1-11(21)18-16-17(22)19-14-10-6-5-9-13(14)15(20-16)12-7-3-2-4-8-12/h2-10,16H,1H3,(H,18,21)(H,19,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50244156
PNG
(6,6-dimethyl-3-(methylthio)-1-(3-nitrobenzoyl)-hex...)
Show SMILES CSC1SC(C2CC(C)(C)CC(=O)C12)C(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H21NO4S2/c1-18(2)8-12-14(13(20)9-18)17(24-3)25-16(12)15(21)10-5-4-6-11(7-10)19(22)23/h4-7,12,14,16-17H,8-9H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50244193
PNG
(4-bromo-3,5-dimethyl-1-((4-(3-nitrophenyl)thiazol-...)
Show SMILES Cc1nn(Cc2nc(cs2)-c2cccc(c2)[N+]([O-])=O)c(C)c1Br
Show InChI InChI=1S/C15H13BrN4O2S/c1-9-15(16)10(2)19(18-9)7-14-17-13(8-23-14)11-4-3-5-12(6-11)20(21)22/h3-6,8H,7H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50019266
PNG
(1-Methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepi...)
Show SMILES CN1c2ccccc2C(=NCC1=O)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system


J Med Chem 51: 3788-803 (2008)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research



Assay Description
All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].


Nat Chem Biol 13: 381-388 (2017)

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)
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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


J Med Chem 55: 6554-65 (2012)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM255474
PNG
(US9481688, 1 | US9481688, 3)
Show SMILES Cc1ccc2N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c3cc(Cl)sc3Oc2c1
Show InChI InChI=1S/C21H24ClN3O3S/c1-13-4-5-15-16(10-13)28-19-14(11-17(22)29-19)18(23-15)25-8-6-24(7-9-25)12-21(2,3)20(26)27/h4-5,10-11H,6-9,12H2,1-3H3,(H,26,27)
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US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Activity of compounds on native GABAA receptors is evaluated by monitoring calcium fluxes using a 96 well format FLIPR system (Fluorometric Imaging P...


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
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
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n/an/a 1.20E+5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)

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
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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


J Med Chem 55: 6554-65 (2012)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
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)
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n/an/a 1.00E+6n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)

More data for this
Ligand-Target Pair