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Compile Data Set for Download or QSAR

Found 58 hits Enz. Inhib. hit(s) with Target = 'GABA A receptor alpha-3/beta-2/gamma-2' AND taxid = 9606   
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 A receptor alpha-3/beta-2/gamma-2


(HUMAN)
BDBM50142570
PNG
(9-(4-Methyl-thiazol-2-yl)-11-pyridin-4-yl-6,7-dihy...)
Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c2-c3cnccc3CCCn2c1=O
Show InChI InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3
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PubMed
0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


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


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


(HUMAN)
BDBM26263
PNG
(Anexate | CHEMBL407 | FLUMAZENIL | Ro15-1788 | Rom...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(F)ccc-21
Show InChI InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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PubMed
0.620n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(HUMAN)
BDBM50179998
PNG
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)
Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F
Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


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


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


(HUMAN)
BDBM26263
PNG
(Anexate | CHEMBL407 | FLUMAZENIL | Ro15-1788 | Rom...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(F)ccc-21
Show InChI InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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PubMed
0.720n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(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)


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


(HUMAN)
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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PubMed
1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50019213
PNG
(1,3-dihydro-7-nitro-5-(2-chlorophenyl)-2H-1,4.benz...)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
Show InChI InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
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PubMed
2n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(HUMAN)
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12
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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PubMed
3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(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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4.10n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(HUMAN)
BDBM23183
PNG
(5-(aminomethyl)-1,2-oxazol-3-ol | Agarin | CHEMBL2...)
Show SMILES NCc1cc(=O)[nH]o1
Show InChI InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
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5.75n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM23183
PNG
(5-(aminomethyl)-1,2-oxazol-3-ol | Agarin | CHEMBL2...)
Show SMILES NCc1cc(=O)[nH]o1
Show InChI InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
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6.10n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50017309
PNG
(7-Chloro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-m...)
Show SMILES CC(C)c1nc(no1)-c1ncn-2c1CN(C)C(=O)c1c(Cl)cccc-21
Show InChI InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3
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6.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


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



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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7.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(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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PubMed
9.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM81951
PNG
(CAS_104999 | DMCM | NSC_104999)
Show SMILES CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)OC
Show InChI InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
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10.6n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(HUMAN)
BDBM25878
PNG
(5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1H...)
Show SMILES CN1c2ccc(cc2C(=NCC1=O)c1ccccc1F)[N+]([O-])=O
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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15.7n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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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17n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(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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18.7n/an/an/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


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


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


(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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25n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


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


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


(HUMAN)
BDBM50000687
PNG
(2-(3-Carboxy-propyl)-6-(4-methoxy-phenyl)-2H-pyrid...)
Show SMILES COc1ccc(cc1)-c1ccc(=[NH2+])n(CCCC(O)=O)n1
Show InChI InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1
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PubMed
34.7n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM85196
PNG
(CAS_5448 | NSC_5448 | Thiomuscimol)
Show SMILES NCc1cc(=O)[nH]s1
Show InChI InChI=1S/C4H6N2OS/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
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PubMed
37.1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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50.1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50087272
PNG
(CHEMBL34155 | P4S | Piperidine-4-sulfonic acid | P...)
Show SMILES OS(=O)(=O)C1CCNCC1
Show InChI InChI=1S/C5H11NO3S/c7-10(8,9)5-1-3-6-4-2-5/h5-6H,1-4H2,(H,7,8,9)
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PubMed
107n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM82002
PNG
(CAS_64603-91-4 | NSC_3448 | THIP)
Show SMILES O=c1[nH]oc2CNCCc12
Show InChI InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
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166n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50244262
PNG
(CHEMBL471978 | ethyl 7-ethynyl-4-methyl-5-oxo-4,5-...)
Show SMILES CCOC(=O)c1ncn2c1n(C)c(=O)c1cc(ccc21)C#C
Show InChI InChI=1S/C16H13N3O3/c1-4-10-6-7-12-11(8-10)15(20)18(3)14-13(16(21)22-5-2)17-9-19(12)14/h1,6-9H,5H2,2-3H3
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198n/an/an/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


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


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


(HUMAN)
BDBM81952
PNG
(2-Oxoquazepam | CAS_93250 | NSC_93250)
Show SMILES Fc1ccccc1C1=NCC(=O)N(CC(F)(F)F)c2ccc(Cl)cc12
Show InChI InChI=1S/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
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PubMed
205n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(HUMAN)
BDBM50244261
PNG
(5-Methyl-6-oxo-8-trimethylsilanylethynyl-3a,4,5,6-...)
Show SMILES CN1CC2N(CN=C2C(=O)OC(C)(C)C)c2ccc(cc2C1=O)C#C[Si](C)(C)C
Show InChI InChI=1S/C22H29N3O3Si/c1-22(2,3)28-21(27)19-18-13-24(4)20(26)16-12-15(10-11-29(5,6)7)8-9-17(16)25(18)14-23-19/h8-9,12,18H,13-14H2,1-7H3
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255n/an/an/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


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


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


(HUMAN)
BDBM50034820
PNG
(8-Chloro-3-methoxymethyl-5-methyl-4,5-dihydro-2,5,...)
Show SMILES COCc1ncn-2c1CN(C)C(=O)c1cc(Cl)ccc-21
Show InChI InChI=1S/C14H14ClN3O2/c1-17-6-13-11(7-20-2)16-8-18(13)12-4-3-9(15)5-10(12)14(17)19/h3-5,8H,6-7H2,1-2H3
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>300n/an/an/an/an/an/an/an/a



Moltech Corporation

Curated by ChEMBL


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


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


(HUMAN)
BDBM50032951
PNG
(5-(piperidin-4-yl)isothiazol-3-ol | 5-Piperidin-4-...)
Show SMILES O=c1cc(s[nH]1)C1CCNCC1
Show InChI InChI=1S/C8H12N2OS/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)
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PubMed
1.45E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50026756
PNG
(3-Methyl-6-(3-trifluoromethyl-phenyl)-[1,2,4]triaz...)
Show SMILES Cc1nnc2ccc(nn12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
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PubMed
1.62E+3n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(HUMAN)
BDBM50026756
PNG
(3-Methyl-6-(3-trifluoromethyl-phenyl)-[1,2,4]triaz...)
Show SMILES Cc1nnc2ccc(nn12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
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PubMed
1.79E+3n/an/an/an/an/an/an/an/a



Universität Heidelberg

Curated by PDSP Ki Database




Science 245: 1389-92 (1989)

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


(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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PubMed
2.15E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50000693
PNG
((R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxol...)
Show SMILES CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21
Show InChI InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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2.82E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50026756
PNG
(3-Methyl-6-(3-trifluoromethyl-phenyl)-[1,2,4]triaz...)
Show SMILES Cc1nnc2ccc(nn12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
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3.14E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




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


(HUMAN)
BDBM50120801
PNG
(2-(2-Fluoro-phenyl)-8-pyrimidin-2-yl-6,7,8,9-tetra...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(CCc1[nH]c2=O)c1ncccn1
Show InChI InChI=1S/C19H15FN6O/c20-14-5-2-1-4-12(14)16-11-26-17(23-16)13-10-25(18-21-7-3-8-22-18)9-6-15(13)24-19(26)27/h1-5,7-8,11H,6,9-10H2,(H,24,27)
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n/an/an/an/a 117n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120795
PNG
(2-(2-Fluoro-phenyl)-8-(2-methyl-benzoyl)-6,7,8,9-t...)
Show SMILES Cc1ccccc1C(=O)N1CCc2[nH]c(=O)n3cc(nc3c2C1)-c1ccccc1F
Show InChI InChI=1S/C23H19FN4O2/c1-14-6-2-3-7-15(14)22(29)27-11-10-19-17(12-27)21-25-20(13-28(21)23(30)26-19)16-8-4-5-9-18(16)24/h2-9,13H,10-12H2,1H3,(H,26,30)
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n/an/an/an/a 119n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120791
PNG
(8-Cyclohexylmethyl-2-(2-fluoro-phenyl)-6,7,8,9-tet...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(CC3CCCCC3)CCc1[nH]c2=O
Show InChI InChI=1S/C22H25FN4O/c23-18-9-5-4-8-16(18)20-14-27-21(24-20)17-13-26(11-10-19(17)25-22(27)28)12-15-6-2-1-3-7-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,25,28)
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n/an/an/an/a 213n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120794
PNG
(2-(2-Fluoro-phenyl)-8-thiophen-2-ylmethyl-6,7,8,9-...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cccs3)CCc1[nH]c2=O
Show InChI InChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26)
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n/an/an/an/a 367n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120792
PNG
(8-Benzyl-2-p-tolyl-6,7,8,9-tetrahydro-5H-1,3a,5,8-...)
Show SMILES Cc1ccc(cc1)-c1cn2c(n1)c1CN(Cc3ccccc3)CCc1[nH]c2=O
Show InChI InChI=1S/C23H22N4O/c1-16-7-9-18(10-8-16)21-15-27-22(24-21)19-14-26(12-11-20(19)25-23(27)28)13-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,25,28)
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n/an/an/an/a 3.83E+3n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120797
PNG
(8-Ethyl-2-(2-fluoro-phenyl)-6,7,8,9-tetrahydro-5H-...)
Show SMILES CCN1CCc2[nH]c(=O)n3cc(nc3c2C1)-c1ccccc1F
Show InChI InChI=1S/C17H17FN4O/c1-2-21-8-7-14-12(9-21)16-19-15(10-22(16)17(23)20-14)11-5-3-4-6-13(11)18/h3-6,10H,2,7-9H2,1H3,(H,20,23)
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n/an/an/an/a 935n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120798
PNG
(2-(2-Fluoro-phenyl)-8-(3H-imidazol-4-ylmethyl)-6,7...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cnc[nH]3)CCc1[nH]c2=O
Show InChI InChI=1S/C19H17FN6O/c20-15-4-2-1-3-13(15)17-10-26-18(23-17)14-9-25(8-12-7-21-11-22-12)6-5-16(14)24-19(26)27/h1-4,7,10-11H,5-6,8-9H2,(H,21,22)(H,24,27)
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n/an/an/an/a 425n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120782
PNG
(2-(2-Fluoro-phenyl)-8-pyridin-3-ylmethyl-6,7,8,9-t...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cccnc3)CCc1[nH]c2=O
Show InChI InChI=1S/C21H18FN5O/c22-17-6-2-1-5-15(17)19-13-27-20(24-19)16-12-26(9-7-18(16)25-21(27)28)11-14-4-3-8-23-10-14/h1-6,8,10,13H,7,9,11-12H2,(H,25,28)
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n/an/an/an/a 23n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120774
PNG
(2-(2-Fluoro-phenyl)-8-(4-methoxy-benzoyl)-6,7,8,9-...)
Show SMILES COc1ccc(cc1)C(=O)N1CCc2[nH]c(=O)n3cc(nc3c2C1)-c1ccccc1F
Show InChI InChI=1S/C23H19FN4O3/c1-31-15-8-6-14(7-9-15)22(29)27-11-10-19-17(12-27)21-25-20(13-28(21)23(30)26-19)16-4-2-3-5-18(16)24/h2-9,13H,10-12H2,1H3,(H,26,30)
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n/an/an/an/a 375n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120788
PNG
(8-Butyl-2-(2-fluoro-phenyl)-6,7,8,9-tetrahydro-5H-...)
Show SMILES CCCCN1CCc2[nH]c(=O)n3cc(nc3c2C1)-c1ccccc1F
Show InChI InChI=1S/C19H21FN4O/c1-2-3-9-23-10-8-16-14(11-23)18-21-17(12-24(18)19(25)22-16)13-6-4-5-7-15(13)20/h4-7,12H,2-3,8-11H2,1H3,(H,22,25)
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n/an/an/an/a 394n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120793
PNG
(8-Cyclopropylmethyl-2-(2-fluoro-phenyl)-6,7,8,9-te...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(CC3CC3)CCc1[nH]c2=O
Show InChI InChI=1S/C19H19FN4O/c20-15-4-2-1-3-13(15)17-11-24-18(21-17)14-10-23(9-12-5-6-12)8-7-16(14)22-19(24)25/h1-4,11-12H,5-10H2,(H,22,25)
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n/an/an/an/a 424n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120783
PNG
(8-Benzyl-2-(2-fluoro-phenyl)-6,7,8,9-tetrahydro-5H...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3ccccc3)CCc1[nH]c2=O
Show InChI InChI=1S/C22H19FN4O/c23-18-9-5-4-8-16(18)20-14-27-21(24-20)17-13-26(11-10-19(17)25-22(27)28)12-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,28)
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n/an/an/an/a 20n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120776
PNG
(8-Benzyl-2-(2,4-difluoro-phenyl)-6,7,8,9-tetrahydr...)
Show SMILES Fc1ccc(-c2cn3c(n2)c2CN(Cc4ccccc4)CCc2[nH]c3=O)c(F)c1
Show InChI InChI=1S/C22H18F2N4O/c23-15-6-7-16(18(24)10-15)20-13-28-21(25-20)17-12-27(9-8-19(17)26-22(28)29)11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2,(H,26,29)
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n/an/an/an/a 500n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(HUMAN)
BDBM50120799
PNG
(8-(3,4-Difluoro-benzoyl)-2-(2-fluoro-phenyl)-6,7,8...)
Show SMILES Fc1ccc(cc1F)C(=O)N1CCc2[nH]c(=O)n3cc(nc3c2C1)-c1ccccc1F
Show InChI InChI=1S/C22H15F3N4O2/c23-15-4-2-1-3-13(15)19-11-29-20(26-19)14-10-28(8-7-18(14)27-22(29)31)21(30)12-5-6-16(24)17(25)9-12/h1-6,9,11H,7-8,10H2,(H,27,31)
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n/an/an/an/a 148n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

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


(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/an/an/a>3.00E+3n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


J Med Chem 45: 5043-51 (2002)

More data for this
Ligand-Target Pair
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