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Compile Data Set for Download or QSAR

Found 3782 hits with Last Name = 'costa' and Initial = '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
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50432382
PNG
(CHEMBL2348441)
Show SMILES [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc12
Show InChI InChI=1S/C15H11IN6O/c16-12-9-19-21-14-6-11(18-8-10-2-1-5-17-7-10)3-4-13(14)22(23)20-15(12)21/h1-7,9,18H,8H2
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0.450n/an/an/an/an/an/an/an/a



Sintesi e Studio di Eterocicli Biologicamente attivi (HeteroBioLab) Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr


Bioorg Med Chem 21: 2186-98 (2013)


Article DOI: 10.1016/j.bmc.2013.02.027
BindingDB Entry DOI: 10.7270/Q2KD208C
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50205615
PNG
(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(16(17)14-9)8(12)6-13-15/h3-6H,2H2,1H3
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2.60n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122013
PNG
(8-Chloro-5-oxy-benzo[e]pyrazolo[5,1-c][1,2,4]triaz...)
Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)C(=O)OCc1cccs1
Show InChI InChI=1S/C15H9ClN4O3S/c16-9-3-4-12-13(6-9)19-14(18-20(12)22)11(7-17-19)15(21)23-8-10-2-1-5-24-10/h1-7H,8H2
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3n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 45: 5710-20 (2002)


Article DOI: 10.1021/jm020944u
BindingDB Entry DOI: 10.7270/Q2GF0SWM
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50205622
PNG
(8-ethoxy-3-iodo-benzo[e]pyrazolo[5,1-c][1,2,4]tria...)
Show SMILES CCOc1ccc2[n+]([O-])nc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(14-16(9)17)8(12)6-13-15/h3-6H,2H2,1H3
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4.10n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50078032
PNG
(8-Chloro-3-thiophen-3-yl-benzo[e]pyrazolo[5,1-c][1...)
Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)-c1ccsc1
Show InChI InChI=1S/C13H7ClN4OS/c14-9-1-2-11-12(5-9)17-13(16-18(11)19)10(6-15-17)8-3-4-20-7-8/h1-7H
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4.10n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 45: 5710-20 (2002)


Article DOI: 10.1021/jm020944u
BindingDB Entry DOI: 10.7270/Q2GF0SWM
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122842
PNG
(3-Pyridin-2-yl-6-thiophen-3-yl-4H-pyrazolo[1,5-a]p...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1ccccn1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,18H
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7n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50051737
PNG
(2-Hexylsulfanyl-1,9-dihydro-purin-6-one | CHEMBL86...)
Show SMILES CCCCCCSc1nc2nc[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C11H16N4OS/c1-2-3-4-5-6-17-11-14-9-8(10(16)15-11)12-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15,16)
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9.80n/an/an/an/an/an/an/an/a



Università di Modena

Curated by ChEMBL


Assay Description
Inhibitory activity against Xanthine Oxidase


J Med Chem 39: 2529-35 (1996)


Article DOI: 10.1021/jm950876u
BindingDB Entry DOI: 10.7270/Q23R0RZS
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122843
PNG
(6-Thiophen-3-yl-3-(3-trifluoromethyl-phenyl)-4H-py...)
Show SMILES FC(F)(F)c1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C17H10F3N3OS/c18-17(19,20)12-3-1-2-10(6-12)13-8-22-23-15(13)21-7-14(16(23)24)11-4-5-25-9-11/h1-9,22H
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10n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122840
PNG
(3-(3-Bromo-phenyl)-6-thiophen-3-yl-4H-pyrazolo[1,5...)
Show SMILES Brc1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C16H10BrN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H
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10n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
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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11n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122013
PNG
(8-Chloro-5-oxy-benzo[e]pyrazolo[5,1-c][1,2,4]triaz...)
Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)C(=O)OCc1cccs1
Show InChI InChI=1S/C15H9ClN4O3S/c16-9-3-4-12-13(6-9)19-14(18-20(12)22)11(7-17-19)15(21)23-8-10-2-1-5-24-10/h1-7H,8H2
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12n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 45: 5710-20 (2002)


Article DOI: 10.1021/jm020944u
BindingDB Entry DOI: 10.7270/Q2GF0SWM
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
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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12n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50205615
PNG
(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(16(17)14-9)8(12)6-13-15/h3-6H,2H2,1H3
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12.3n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50205616
PNG
(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2nnc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O/c1-2-17-7-3-4-9-10(5-7)16-11(15-14-9)8(12)6-13-16/h3-6H,2H2,1H3
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13.8n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha1beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
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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13.9n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 45: 5710-20 (2002)


Article DOI: 10.1021/jm020944u
BindingDB Entry DOI: 10.7270/Q2GF0SWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
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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14n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 45: 5710-20 (2002)


Article DOI: 10.1021/jm020944u
BindingDB Entry DOI: 10.7270/Q2GF0SWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
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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14n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
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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14n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
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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15n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-2/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
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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20n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha2-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122840
PNG
(3-(3-Bromo-phenyl)-6-thiophen-3-yl-4H-pyrazolo[1,5...)
Show SMILES Brc1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C16H10BrN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H
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22n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122841
PNG
(3-(3H-1lambda*4*-Thiophen-3-yl)-6-thiophen-3-yl-4H...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1ccsc1)-c1ccsc1
Show InChI InChI=1S/C14H9N3OS2/c18-14-12(10-2-4-20-8-10)5-15-13-11(6-16-17(13)14)9-1-3-19-7-9/h1-8,16H
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23n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50432381
PNG
(CHEMBL2348446)
Show SMILES Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccncc3)cc21
Show InChI InChI=1S/C16H13N5O2/c1-11-9-18-20-15-8-13(23-10-12-4-6-17-7-5-12)2-3-14(15)21(22)19-16(11)20/h2-9H,10H2,1H3
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23n/an/an/an/an/an/an/an/a



Sintesi e Studio di Eterocicli Biologicamente attivi (HeteroBioLab) Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr


Bioorg Med Chem 21: 2186-98 (2013)


Article DOI: 10.1016/j.bmc.2013.02.027
BindingDB Entry DOI: 10.7270/Q2KD208C
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122847
PNG
(3-Pyridin-3-yl-6-thiophen-3-yl-4H-pyrazolo[1,5-a]p...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1cccnc1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-13(11-3-5-21-9-11)7-17-14-12(8-18-19(14)15)10-2-1-4-16-6-10/h1-9,18H
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25n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
Dihydrodipicolinate reductase (DHPR)


(Escherichia coli)
BDBM59098
PNG
(Bi-ligand, 1)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17)/p-1/b9-4-
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26n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
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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26.7n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
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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26.7n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 45: 5710-20 (2002)


Article DOI: 10.1021/jm020944u
BindingDB Entry DOI: 10.7270/Q2GF0SWM
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50078032
PNG
(8-Chloro-3-thiophen-3-yl-benzo[e]pyrazolo[5,1-c][1...)
Show SMILES [O-][n+]1nc2c(cnn2c2cc(Cl)ccc12)-c1ccsc1
Show InChI InChI=1S/C13H7ClN4OS/c14-9-1-2-11-12(5-9)17-13(16-18(11)19)10(6-15-17)8-3-4-20-7-8/h1-7H
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33n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 45: 5710-20 (2002)


Article DOI: 10.1021/jm020944u
BindingDB Entry DOI: 10.7270/Q2GF0SWM
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50205622
PNG
(8-ethoxy-3-iodo-benzo[e]pyrazolo[5,1-c][1,2,4]tria...)
Show SMILES CCOc1ccc2[n+]([O-])nc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(14-16(9)17)8(12)6-13-15/h3-6H,2H2,1H3
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34n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
D-lactate dehydrogenase


(Escherichia coli)
BDBM59099
PNG
(Bi-ligand, 2)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CCCCC(=O)NCc3ccc(Cl)c(Cl)c3)C2=O)cc1O
Show InChI InChI=1S/C22H20Cl2N2O4S2/c23-15-6-4-14(9-16(15)24)12-25-20(29)3-1-2-8-26-21(30)19(32-22(26)31)11-13-5-7-17(27)18(28)10-13/h4-7,9-11,27-28H,1-3,8,12H2,(H,25,29)/b19-11-
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42n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122845
PNG
(3-(3-Methoxy-phenyl)-6-thiophen-3-yl-4H-pyrazolo[1...)
Show SMILES COc1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C17H13N3O2S/c1-22-13-4-2-3-11(7-13)14-9-19-20-16(14)18-8-15(17(20)21)12-5-6-23-10-12/h2-10,19H,1H3
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43n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122848
PNG
(3-Naphthalen-1-yl-6-thiophen-3-yl-4H-pyrazolo[1,5-...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1cccc2ccccc12)-c1ccsc1
Show InChI InChI=1S/C20H13N3OS/c24-20-17(14-8-9-25-12-14)10-21-19-18(11-22-23(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,22H
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47n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122843
PNG
(6-Thiophen-3-yl-3-(3-trifluoromethyl-phenyl)-4H-py...)
Show SMILES FC(F)(F)c1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C17H10F3N3OS/c18-17(19,20)12-3-1-2-10(6-12)13-8-22-23-15(13)21-7-14(16(23)24)11-4-5-25-9-11/h1-9,22H
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89n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
Dihydrodipicolinate reductase (DHPR)


(Escherichia coli)
BDBM59101
PNG
(Bi-ligand, 4)
Show SMILES Oc1ccc(\C=C2/SC(=S)N(CC(=O)NCCSc3cc(nc(c3)C([O-])=O)C([O-])=O)C2=O)cc1O
Show InChI InChI=1S/C21H17N3O8S3/c25-14-2-1-10(5-15(14)26)6-16-18(28)24(21(33)35-16)9-17(27)22-3-4-34-11-7-12(19(29)30)23-13(8-11)20(31)32/h1-2,5-8,25-26H,3-4,9H2,(H,22,27)(H,29,30)(H,31,32)/p-2/b16-6-
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100n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122840
PNG
(3-(3-Bromo-phenyl)-6-thiophen-3-yl-4H-pyrazolo[1,5...)
Show SMILES Brc1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C16H10BrN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H
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111n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50205616
PNG
(3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine...)
Show SMILES CCOc1ccc2nnc3c(I)cnn3c2c1
Show InChI InChI=1S/C11H9IN4O/c1-2-17-7-3-4-9-10(5-7)16-11(15-14-9)8(12)6-13-16/h3-6H,2H2,1H3
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133n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from rat recombinant GABAalpha3beta2gamma2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 2573-86 (2007)


Article DOI: 10.1016/j.bmc.2007.01.053
BindingDB Entry DOI: 10.7270/Q2ZP45TJ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50051727
PNG
(2-Pentylsulfanyl-1,9-dihydro-purin-6-one | CHEMBL8...)
Show SMILES CCCCCSc1nc2nc[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C10H14N4OS/c1-2-3-4-5-16-10-13-8-7(9(15)14-10)11-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14,15)
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155n/an/an/an/an/an/an/an/a



Università di Modena

Curated by ChEMBL


Assay Description
Inhibitory activity against Xanthine Oxidase


J Med Chem 39: 2529-35 (1996)


Article DOI: 10.1021/jm950876u
BindingDB Entry DOI: 10.7270/Q23R0RZS
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
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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156n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha2-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122848
PNG
(3-Naphthalen-1-yl-6-thiophen-3-yl-4H-pyrazolo[1,5-...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1cccc2ccccc12)-c1ccsc1
Show InChI InChI=1S/C20H13N3OS/c24-20-17(14-8-9-25-12-14)10-21-19-18(11-22-23(19)20)16-7-3-5-13-4-1-2-6-15(13)16/h1-12,22H
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156n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50051734
PNG
(2-Hexylsulfanyl-8-hydroxy-1,9-dihydro-purin-6-one ...)
Show SMILES CCCCCCSc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C11H16N4O2S/c1-2-3-4-5-6-18-11-14-8-7(9(16)15-11)12-10(17)13-8/h2-6H2,1H3,(H3,12,13,14,15,16,17)
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160n/an/an/an/an/an/an/an/a



Università di Modena

Curated by ChEMBL


Assay Description
Inhibitory activity against Xanthine Oxidase


J Med Chem 39: 2529-35 (1996)


Article DOI: 10.1021/jm950876u
BindingDB Entry DOI: 10.7270/Q23R0RZS
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50051711
PNG
(2-Butylsulfanyl-1,9-dihydro-purin-6-one | CHEMBL84...)
Show SMILES CCCCSc1nc2nc[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C9H12N4OS/c1-2-3-4-15-9-12-7-6(8(14)13-9)10-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13,14)
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176n/an/an/an/an/an/an/an/a



Università di Modena

Curated by ChEMBL


Assay Description
Inhibitory activity against Xanthine Oxidase


J Med Chem 39: 2529-35 (1996)


Article DOI: 10.1021/jm950876u
BindingDB Entry DOI: 10.7270/Q23R0RZS
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122841
PNG
(3-(3H-1lambda*4*-Thiophen-3-yl)-6-thiophen-3-yl-4H...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1ccsc1)-c1ccsc1
Show InChI InChI=1S/C14H9N3OS2/c18-14-12(10-2-4-20-8-10)5-15-13-11(6-16-17(13)14)9-1-3-19-7-9/h1-8,16H
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196n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122841
PNG
(3-(3H-1lambda*4*-Thiophen-3-yl)-6-thiophen-3-yl-4H...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1ccsc1)-c1ccsc1
Show InChI InChI=1S/C14H9N3OS2/c18-14-12(10-2-4-20-8-10)5-15-13-11(6-16-17(13)14)9-1-3-19-7-9/h1-8,16H
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200n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha2-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM59100
PNG
(Bi-ligand, 3)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)CN3C(=S)S\C(=C/c4ccc(O)c(O)c4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20N2O5S2/c1-15-2-7-18(8-3-15)32-19-9-5-17(6-10-19)26-23(30)14-27-24(31)22(34-25(27)33)13-16-4-11-20(28)21(29)12-16/h2-13,28-29H,14H2,1H3,(H,26,30)/b22-13-
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202n/an/an/an/an/an/a7.4n/a



Triad Therapeutics, Inc



Assay Description
All reactions were monitored spectrophotometrically at 340 nm by using initial rates from the first 5% of reaction.


Chem Biol 11: 185-94 (2004)


Article DOI: 10.1016/j.chembiol.2004.02.012
BindingDB Entry DOI: 10.7270/Q2K9360M
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122843
PNG
(6-Thiophen-3-yl-3-(3-trifluoromethyl-phenyl)-4H-py...)
Show SMILES FC(F)(F)c1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C17H10F3N3OS/c18-17(19,20)12-3-1-2-10(6-12)13-8-22-23-15(13)21-7-14(16(23)24)11-4-5-25-9-11/h1-9,22H
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207n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122847
PNG
(3-Pyridin-3-yl-6-thiophen-3-yl-4H-pyrazolo[1,5-a]p...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1cccnc1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-13(11-3-5-21-9-11)7-17-14-12(8-18-19(14)15)10-2-1-4-16-6-10/h1-9,18H
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210n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50122841
PNG
(3-(3H-1lambda*4*-Thiophen-3-yl)-6-thiophen-3-yl-4H...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1ccsc1)-c1ccsc1
Show InChI InChI=1S/C14H9N3OS2/c18-14-12(10-2-4-20-8-10)5-15-13-11(6-16-17(13)14)9-1-3-19-7-9/h1-8,16H
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223n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50051714
PNG
(CHEMBL85737 | N-(5-Carbamoyl-3H-imidazol-4-yl)-oxa...)
Show SMILES CCCCCCOC(=O)C(=O)Nc1nc[nH]c1C(N)=O
Show InChI InChI=1S/C12H18N4O4/c1-2-3-4-5-6-20-12(19)11(18)16-10-8(9(13)17)14-7-15-10/h7H,2-6H2,1H3,(H2,13,17)(H,14,15)(H,16,18)
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260n/an/an/an/an/an/an/an/a



Università di Modena

Curated by ChEMBL


Assay Description
Inhibitory activity against Xanthine Oxidase


J Med Chem 39: 2529-35 (1996)


Article DOI: 10.1021/jm950876u
BindingDB Entry DOI: 10.7270/Q23R0RZS
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122840
PNG
(3-(3-Bromo-phenyl)-6-thiophen-3-yl-4H-pyrazolo[1,5...)
Show SMILES Brc1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C16H10BrN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H
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291n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha2-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122847
PNG
(3-Pyridin-3-yl-6-thiophen-3-yl-4H-pyrazolo[1,5-a]p...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1cccnc1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-13(11-3-5-21-9-11)7-17-14-12(8-18-19(14)15)10-2-1-4-16-6-10/h1-9,18H
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315n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha2-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
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