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Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with all data for entry = 50017708   
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-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185513
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccsc1)-c1ccccc1F
Show InChI InChI=1S/C19H14FN7OS/c1-26-16(21-11-23-26)9-28-19-17(12-6-7-29-10-12)15-8-22-24-18(27(15)25-19)13-4-2-3-5-14(13)20/h2-8,10-11H,9H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185495
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccs1)-c1ccccc1F
Show InChI InChI=1S/C19H14FN7OS/c1-26-16(21-11-23-26)10-28-19-17(15-7-4-8-29-15)14-9-22-24-18(27(14)25-19)12-5-2-3-6-13(12)20/h2-9,11H,10H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185506
PNG
(7-(2-fluorophenyl)-3-(furan-2-yl)-2-((2-methyl-2H-...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccco1)-c1ccccc1F
Show InChI InChI=1S/C19H14FN7O2/c1-26-16(21-11-23-26)10-29-19-17(15-7-4-8-28-15)14-9-22-24-18(27(14)25-19)12-5-2-3-6-13(12)20/h2-9,11H,10H2,1H3
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0.110n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185512
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccncc1)-c1ccccc1F
Show InChI InChI=1S/C20H15FN8O/c1-28-17(23-12-25-28)11-30-20-18(13-6-8-22-9-7-13)16-10-24-26-19(29(16)27-20)14-4-2-3-5-15(14)21/h2-10,12H,11H2,1H3
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185508
PNG
(3-(2,5-difluorophenyl)-7-(2-fluorophenyl)-2-((2-me...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cc(F)ccc1F)-c1ccccc1F |(12.48,-5.03,;10.96,-4.81,;9.89,-5.92,;8.5,-5.24,;8.72,-3.71,;10.25,-3.44,;11.02,-2.11,;10.26,-.78,;11.03,.56,;12.57,.71,;12.89,2.22,;14.24,2.99,;14.23,4.54,;12.89,5.31,;11.56,4.53,;11.56,3,;10.41,1.97,;9.07,2.73,;9.08,4.27,;7.74,5.03,;7.74,6.57,;6.41,4.26,;6.42,2.71,;7.76,1.95,;7.77,.41,;15.57,2.22,;15.57,.68,;16.9,-.09,;18.24,.68,;18.23,2.23,;16.9,2.99,;16.89,4.53,)|
Show InChI InChI=1S/C21H14F3N7O/c1-30-18(25-11-27-30)10-32-21-19(14-8-12(22)6-7-16(14)24)17-9-26-28-20(31(17)29-21)13-4-2-3-5-15(13)23/h2-9,11H,10H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185522
PNG
(7-(2-fluorophenyl)-3-(3-fluorophenyl)-2-((2-methyl...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(F)c1)-c1ccccc1F
Show InChI InChI=1S/C21H15F2N7O/c1-29-18(24-12-26-29)11-31-21-19(13-5-4-6-14(22)9-13)17-10-25-27-20(30(17)28-21)15-7-2-3-8-16(15)23/h2-10,12H,11H2,1H3
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0.280n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185514
PNG
(7-cyclopropyl-3-(2-fluorophenyl)-2-((2-methyl-2H-1...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)C1CC1 |(25.8,-32.62,;24.27,-32.39,;23.2,-33.5,;21.82,-32.82,;22.03,-31.3,;23.56,-31.03,;24.33,-29.7,;23.57,-28.36,;24.34,-27.03,;25.88,-26.87,;26.21,-25.37,;27.55,-24.59,;27.54,-23.04,;26.2,-22.28,;24.88,-23.05,;24.87,-24.59,;23.72,-25.62,;22.39,-24.85,;22.39,-23.32,;21.06,-22.55,;19.72,-23.33,;19.73,-24.87,;21.07,-25.63,;21.08,-27.17,;28.88,-25.36,;29.65,-26.69,;30.42,-25.35,)|
Show InChI InChI=1S/C18H16FN7O/c1-25-15(20-10-22-25)9-27-18-16(12-4-2-3-5-13(12)19)14-8-21-23-17(11-6-7-11)26(14)24-18/h2-5,8,10-11H,6-7,9H2,1H3
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0.360n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185499
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1)-c1ccccc1F
Show InChI InChI=1S/C21H16FN7O/c1-28-18(23-13-25-28)12-30-21-19(14-7-3-2-4-8-14)17-11-24-26-20(29(17)27-21)15-9-5-6-10-16(15)22/h2-11,13H,12H2,1H3
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0.390n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha1 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185490
PNG
(3,7-bis(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-tria...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1ccccc1F |(7.39,-3.46,;5.93,-2.98,;4.69,-3.9,;3.44,-3,;3.9,-1.53,;5.45,-1.52,;6.23,-.19,;7.77,-.19,;8.54,1.14,;10.08,1.29,;10.4,2.8,;11.75,3.57,;11.74,5.12,;10.4,5.89,;9.07,5.12,;9.07,3.58,;7.92,2.55,;6.58,3.31,;6.59,4.85,;5.25,5.61,;3.92,4.84,;3.93,3.29,;5.27,2.53,;5.28,.99,;13.08,2.8,;13.08,1.26,;14.41,.5,;15.75,1.27,;15.74,2.81,;14.41,3.58,;14.4,5.12,)|
Show InChI InChI=1S/C21H15F2N7O/c1-29-18(24-12-26-29)11-31-21-19(13-6-2-4-8-15(13)22)17-10-25-27-20(30(17)28-21)14-7-3-5-9-16(14)23/h2-10,12H,11H2,1H3
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0.450n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185517
PNG
(7-(2,6-difluorophenyl)-3-(2-fluorophenyl)-2-((2-me...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1c(F)cccc1F |(-5.19,-4.77,;-6.72,-4.54,;-7.79,-5.65,;-9.17,-4.97,;-8.95,-3.45,;-7.43,-3.18,;-6.66,-1.85,;-7.42,-.51,;-6.65,.82,;-5.11,.98,;-4.78,2.48,;-3.44,3.26,;-3.45,4.81,;-4.79,5.57,;-6.11,4.8,;-6.12,3.26,;-7.27,2.23,;-8.6,3,;-8.6,4.53,;-9.93,5.3,;-11.27,4.52,;-11.26,2.98,;-9.92,2.22,;-9.91,.68,;-2.11,2.49,;-.78,3.26,;-.79,4.8,;.55,2.5,;.56,.95,;-.78,.18,;-2.11,.95,;-3.44,.18,)|
Show InChI InChI=1S/C21H14F3N7O/c1-30-17(25-11-27-30)10-32-21-18(12-5-2-3-6-13(12)22)16-9-26-28-20(31(16)29-21)19-14(23)7-4-8-15(19)24/h2-9,11H,10H2,1H3
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0.520n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185507
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(c1)C(F)(F)F)-c1ccccc1F
Show InChI InChI=1S/C22H15F4N7O/c1-32-18(27-12-29-32)11-34-21-19(13-5-4-6-14(9-13)22(24,25)26)17-10-28-30-20(33(17)31-21)15-7-2-3-8-16(15)23/h2-10,12H,11H2,1H3
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0.540n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185523
PNG
(3-(2,6-difluorophenyl)-7-(2-fluorophenyl)-2-((2-me...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1c(F)cccc1F)-c1ccccc1F |(28.95,-3.55,;27.42,-3.33,;26.35,-4.44,;24.97,-3.76,;25.18,-2.23,;26.71,-1.96,;27.48,-.63,;26.72,.7,;27.49,2.04,;29.03,2.19,;29.36,3.7,;30.7,4.47,;30.69,6.02,;29.35,6.79,;28.03,6.02,;28.02,4.48,;26.87,3.45,;25.54,4.21,;24.22,3.43,;24.23,1.89,;22.88,4.19,;22.87,5.74,;24.21,6.51,;25.54,5.75,;26.87,6.52,;32.03,3.7,;32.03,2.16,;33.36,1.39,;34.7,2.17,;34.69,3.71,;33.36,4.48,;33.35,6.02,)|
Show InChI InChI=1S/C21H14F3N7O/c1-30-17(25-11-27-30)10-32-21-19(18-14(23)7-4-8-15(18)24)16-9-26-28-20(31(16)29-21)12-5-2-3-6-13(12)22/h2-9,11H,10H2,1H3
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0.550n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185518
PNG
(3-(2-fluorophenyl)-7-(furan-3-yl)-2-((2-methyl-2H-...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1ccoc1 |(-5.29,-32.68,;-6.81,-32.45,;-7.88,-33.56,;-9.27,-32.88,;-9.05,-31.35,;-7.52,-31.09,;-6.75,-29.76,;-7.51,-28.42,;-6.74,-27.09,;-5.2,-26.93,;-4.88,-25.42,;-3.53,-24.65,;-3.54,-23.1,;-4.88,-22.34,;-6.21,-23.11,;-6.21,-24.65,;-7.36,-25.68,;-8.7,-24.91,;-8.69,-23.38,;-10.03,-22.61,;-11.36,-23.39,;-11.35,-24.93,;-10.01,-25.69,;-10,-27.23,;-2.2,-25.42,;-2.15,-26.95,;-.67,-27.38,;.2,-26.11,;-.75,-24.89,)|
Show InChI InChI=1S/C19H14FN7O2/c1-26-16(21-11-23-26)10-29-19-17(13-4-2-3-5-14(13)20)15-8-22-24-18(27(15)25-19)12-6-7-28-9-12/h2-9,11H,10H2,1H3
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0.610n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185499
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1)-c1ccccc1F
Show InChI InChI=1S/C21H16FN7O/c1-28-18(23-13-25-28)12-30-21-19(14-7-3-2-4-8-14)17-11-24-26-20(29(17)27-21)15-9-5-6-10-16(15)22/h2-11,13H,12H2,1H3
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0.770n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185510
PNG
(3-(2-fluorophenyl)-7-(furan-2-yl)-2-((2-methyl-2H-...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1ccco1 |(33.79,-18.5,;32.27,-18.28,;31.2,-19.38,;29.81,-18.7,;30.03,-17.18,;31.56,-16.91,;32.33,-15.58,;31.57,-14.24,;32.34,-12.91,;33.88,-12.76,;34.21,-11.25,;35.55,-10.48,;35.54,-8.92,;34.2,-8.16,;32.88,-8.93,;32.87,-10.47,;31.72,-11.5,;30.38,-10.73,;30.39,-9.2,;29.06,-8.43,;27.72,-9.21,;27.73,-10.76,;29.07,-11.52,;29.08,-13.06,;36.88,-11.25,;36.93,-12.78,;38.41,-13.21,;39.28,-11.93,;38.33,-10.72,)|
Show InChI InChI=1S/C19H14FN7O2/c1-26-16(21-11-23-26)10-29-19-17(12-5-2-3-6-13(12)20)14-9-22-24-18(27(14)25-19)15-7-4-8-28-15/h2-9,11H,10H2,1H3
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0.850n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185491
PNG
(3-(2-fluorophenyl)-7-(4-fluorophenyl)-2-((2-methyl...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1ccc(F)cc1 |(9.57,-46.7,;8.04,-46.47,;6.97,-47.58,;5.59,-46.9,;5.8,-45.37,;7.33,-45.11,;8.1,-43.78,;7.34,-42.44,;8.11,-41.11,;9.65,-40.95,;9.98,-39.44,;11.32,-38.67,;11.31,-37.12,;9.97,-36.36,;8.65,-37.13,;8.64,-38.67,;7.49,-39.69,;6.16,-38.93,;6.16,-37.4,;4.83,-36.63,;3.49,-37.4,;3.5,-38.95,;4.84,-39.71,;4.85,-41.25,;12.65,-39.44,;12.65,-40.98,;13.98,-41.75,;15.32,-40.98,;16.65,-41.74,;15.31,-39.43,;13.98,-38.67,)|
Show InChI InChI=1S/C21H15F2N7O/c1-29-18(24-12-26-29)11-31-21-19(15-4-2-3-5-16(15)23)17-10-25-27-20(30(17)28-21)13-6-8-14(22)9-7-13/h2-10,12H,11H2,1H3
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0.940n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185497
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccnc1)-c1ccccc1F
Show InChI InChI=1S/C20H15FN8O/c1-28-17(23-12-25-28)11-30-20-18(13-5-4-8-22-9-13)16-10-24-26-19(29(16)27-20)14-6-2-3-7-15(14)21/h2-10,12H,11H2,1H3
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0.980n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185521
PNG
(3-(3-chlorophenyl)-7-(2-fluorophenyl)-2-((2-methyl...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(Cl)c1)-c1ccccc1F
Show InChI InChI=1S/C21H15ClFN7O/c1-29-18(24-12-26-29)11-31-21-19(13-5-4-6-14(22)9-13)17-10-25-27-20(30(17)28-21)15-7-2-3-8-16(15)23/h2-10,12H,11H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185519
PNG
(3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1cccnc1 |(6.61,-18.95,;5.09,-18.73,;4.02,-19.84,;2.63,-19.16,;2.85,-17.63,;4.38,-17.36,;5.15,-16.03,;4.39,-14.7,;5.16,-13.37,;6.7,-13.21,;7.02,-11.7,;8.37,-10.93,;8.36,-9.38,;7.02,-8.62,;5.7,-9.39,;5.69,-10.92,;4.54,-11.95,;3.2,-11.19,;3.21,-9.65,;1.87,-8.89,;.54,-9.66,;.55,-11.21,;1.89,-11.97,;1.9,-13.51,;9.7,-11.7,;9.7,-13.24,;11.03,-14.01,;12.37,-13.24,;12.36,-11.69,;11.03,-10.93,)|
Show InChI InChI=1S/C20H15FN8O/c1-28-17(23-12-25-28)11-30-20-18(14-6-2-3-7-15(14)21)16-10-24-26-19(29(16)27-20)13-5-4-8-22-9-13/h2-10,12H,11H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185496
PNG
(3-(2-fluorophenyl)-7-(3-fluorophenyl)-2-((2-methyl...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1cccc(F)c1 |(-5.31,-46.95,;-6.83,-46.73,;-7.9,-47.83,;-9.29,-47.15,;-9.07,-45.63,;-7.54,-45.36,;-6.77,-44.03,;-7.53,-42.69,;-6.76,-41.36,;-5.22,-41.21,;-4.89,-39.7,;-3.55,-38.93,;-3.56,-37.37,;-4.9,-36.61,;-6.22,-37.38,;-6.23,-38.92,;-7.38,-39.95,;-8.72,-39.19,;-8.71,-37.65,;-10.05,-36.88,;-11.38,-37.66,;-11.37,-39.21,;-10.03,-39.97,;-10.02,-41.51,;-2.22,-39.69,;-2.22,-41.23,;-.89,-42,;.45,-41.23,;.44,-39.68,;1.77,-38.91,;-.89,-38.92,)|
Show InChI InChI=1S/C21H15F2N7O/c1-29-18(24-12-26-29)11-31-21-19(15-7-2-3-8-16(15)23)17-10-25-27-20(30(17)28-21)13-5-4-6-14(22)9-13/h2-10,12H,11H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185515
PNG
(7-(2,5-difluorophenyl)-3-(2-fluorophenyl)-2-((2-me...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1cc(F)ccc1F |(38.27,-47.4,;36.75,-47.17,;35.67,-48.28,;34.29,-47.6,;34.51,-46.07,;36.03,-45.8,;36.81,-44.47,;36.04,-43.14,;36.82,-41.81,;38.36,-41.65,;38.68,-40.14,;40.02,-39.37,;40.02,-37.82,;38.68,-37.06,;37.35,-37.83,;37.35,-39.37,;36.2,-40.39,;34.86,-39.63,;34.87,-38.09,;33.53,-37.33,;32.2,-38.1,;32.21,-39.65,;33.54,-40.41,;33.56,-41.95,;41.36,-40.14,;41.36,-41.68,;42.69,-42.45,;42.69,-43.99,;44.02,-41.68,;44.02,-40.13,;42.68,-39.37,;42.68,-37.83,)|
Show InChI InChI=1S/C21H14F3N7O/c1-30-18(25-11-27-30)10-32-21-19(13-4-2-3-5-15(13)23)17-9-26-28-20(31(17)29-21)14-8-12(22)6-7-16(14)24/h2-9,11H,10H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185502
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccn1)-c1ccccc1F
Show InChI InChI=1S/C20H15FN8O/c1-28-17(23-12-25-28)11-30-20-18(15-8-4-5-9-22-15)16-10-24-26-19(29(16)27-20)13-6-2-3-7-14(13)21/h2-10,12H,11H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185520
PNG
(3-(2,3-difluorophenyl)-7-(2-fluorophenyl)-2-((2-me...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(F)c1F)-c1ccccc1F |(-3.94,-4.45,;-5.46,-4.23,;-6.53,-5.33,;-7.92,-4.65,;-7.7,-3.13,;-6.17,-2.86,;-5.4,-1.53,;-6.16,-.19,;-5.39,1.14,;-3.85,1.29,;-3.53,2.8,;-2.18,3.57,;-2.19,5.12,;-3.53,5.89,;-4.85,5.12,;-4.86,3.58,;-6.01,2.55,;-7.35,3.31,;-7.34,4.85,;-8.68,5.61,;-10.01,4.84,;-10,3.29,;-11.33,2.51,;-8.66,2.53,;-8.65,.99,;-.85,2.8,;-.85,1.26,;.48,.5,;1.82,1.27,;1.81,2.81,;.48,3.58,;.47,5.12,)|
Show InChI InChI=1S/C21H14F3N7O/c1-30-17(25-11-27-30)10-32-21-18(13-6-4-8-15(23)19(13)24)16-9-26-28-20(31(16)29-21)12-5-2-3-7-14(12)22/h2-9,11H,10H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185509
PNG
(3-(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazo...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(c1)C#N)-c1ccccc1F
Show InChI InChI=1S/C22H15FN8O/c1-30-19(25-13-27-30)12-32-22-20(15-6-4-5-14(9-15)10-24)18-11-26-28-21(31(18)29-22)16-7-2-3-8-17(16)23/h2-9,11,13H,12H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185511
PNG
(2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phen...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1)-c1cccs1
Show InChI InChI=1S/C19H15N7OS/c1-25-16(20-12-22-25)11-27-19-17(13-6-3-2-4-7-13)14-10-21-23-18(26(14)24-19)15-8-5-9-28-15/h2-10,12H,11H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185501
PNG
(7-(2,4-difluorophenyl)-3-(2-fluorophenyl)-2-((2-me...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1ccc(F)cc1F |(24.1,-46.81,;22.58,-46.59,;21.5,-47.7,;20.12,-47.02,;20.34,-45.49,;21.87,-45.22,;22.64,-43.89,;21.88,-42.56,;22.65,-41.22,;24.19,-41.07,;24.51,-39.56,;25.86,-38.79,;25.85,-37.24,;24.51,-36.47,;23.18,-37.25,;23.18,-38.78,;22.03,-39.81,;20.69,-39.05,;20.7,-37.51,;19.36,-36.75,;18.03,-37.52,;18.04,-39.07,;19.37,-39.83,;19.39,-41.37,;27.19,-39.56,;27.19,-41.1,;28.52,-41.87,;29.86,-41.1,;31.19,-41.86,;29.85,-39.55,;28.52,-38.79,;28.51,-37.25,)|
Show InChI InChI=1S/C21H14F3N7O/c1-30-18(25-11-27-30)10-32-21-19(13-4-2-3-5-15(13)23)17-9-26-28-20(31(17)29-21)14-7-6-12(22)8-16(14)24/h2-9,11H,10H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185493
PNG
(3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1c(F)cc(F)cc1F |(27.05,-5.08,;25.52,-4.86,;24.45,-5.97,;23.07,-5.29,;23.28,-3.76,;24.81,-3.49,;25.58,-2.16,;24.82,-.83,;25.59,.5,;27.13,.66,;27.46,2.17,;28.8,2.94,;28.79,4.49,;27.45,5.25,;26.13,4.48,;26.12,2.94,;24.97,1.92,;23.64,2.68,;23.64,4.22,;22.31,4.98,;20.97,4.21,;20.98,2.66,;22.32,1.9,;22.33,.36,;30.13,2.17,;31.46,2.94,;31.45,4.48,;32.79,2.18,;32.8,.63,;34.13,-.13,;31.46,-.14,;30.13,.63,;28.8,-.14,)|
Show InChI InChI=1S/C21H13F4N7O/c1-31-17(26-10-28-31)9-33-21-18(12-4-2-3-5-13(12)23)16-8-27-29-20(32(16)30-21)19-14(24)6-11(22)7-15(19)25/h2-8,10H,9H2,1H3
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2.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185503
PNG
(3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1c(F)ccc(F)c1F |(9.03,-4.57,;7.5,-4.35,;6.43,-5.45,;5.05,-4.77,;5.27,-3.25,;6.79,-2.98,;7.56,-1.65,;6.8,-.31,;7.57,1.02,;9.11,1.17,;9.44,2.68,;10.78,3.45,;10.77,5,;9.43,5.77,;8.11,5,;8.1,3.46,;6.95,2.43,;5.62,3.19,;5.62,4.73,;4.29,5.49,;2.95,4.72,;2.96,3.17,;4.3,2.41,;4.31,.87,;12.11,2.68,;12.11,1.14,;10.78,.38,;13.44,.38,;14.78,1.15,;14.77,2.69,;16.1,3.47,;13.44,3.46,;13.43,5,)|
Show InChI InChI=1S/C21H13F4N7O/c1-31-16(26-10-28-31)9-33-21-17(11-4-2-3-5-12(11)22)15-8-27-29-20(32(15)30-21)18-13(23)6-7-14(24)19(18)25/h2-8,10H,9H2,1H3
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2.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185505
PNG
(3-(2-fluoro-phenyl)-2-(2-methyl-2H-[1,2,4]triazol-...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-[n+]1ccncc1 |(19.11,-18.43,;17.59,-18.21,;16.52,-19.32,;15.14,-18.64,;15.35,-17.11,;16.88,-16.84,;17.65,-15.51,;16.89,-14.18,;17.66,-12.84,;19.2,-12.69,;19.53,-11.18,;20.87,-10.41,;20.86,-8.86,;19.52,-8.09,;18.2,-8.86,;18.19,-10.4,;17.04,-11.43,;15.7,-10.67,;15.71,-9.13,;14.38,-8.37,;13.04,-9.14,;13.05,-10.69,;14.39,-11.45,;14.4,-12.99,;22.2,-11.18,;22.2,-12.72,;23.53,-13.49,;24.87,-12.72,;24.86,-11.17,;23.53,-10.4,)|
Show InChI InChI=1S/C19H15FN9O/c1-27-16(22-12-24-27)11-30-18-17(13-4-2-3-5-14(13)20)15-10-23-25-19(29(15)26-18)28-8-6-21-7-9-28/h2-10,12H,11H2,1H3/q+1
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2.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185494
PNG
(7-(2-fluorophenyl)-3-(4-fluorophenyl)-2-((2-methyl...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccc(F)cc1)-c1ccccc1F
Show InChI InChI=1S/C21H15F2N7O/c1-29-18(24-12-26-29)11-31-21-19(13-6-8-14(22)9-7-13)17-10-25-27-20(30(17)28-21)15-4-2-3-5-16(15)23/h2-10,12H,11H2,1H3
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6.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185500
PNG
((3-(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triaz...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(CO)c1)-c1ccccc1F
Show InChI InChI=1S/C22H18FN7O2/c1-29-19(24-13-26-29)12-32-22-20(15-6-4-5-14(9-15)11-31)18-10-25-27-21(30(18)28-22)16-7-2-3-8-17(16)23/h2-10,13,31H,11-12H2,1H3
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6.60n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185487
PNG
(3-(2-chlorophenyl)-7-(2-fluorophenyl)-2-((2-methyl...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1Cl)-c1ccccc1F |(24.31,-2.56,;22.84,-2.09,;21.6,-3,;20.35,-2.1,;20.82,-.63,;22.37,-.62,;23.14,.71,;24.68,.7,;25.46,2.04,;26.99,2.19,;27.32,3.7,;28.66,4.47,;28.66,6.02,;27.31,6.79,;25.99,6.01,;25.98,4.48,;24.83,3.45,;23.5,4.21,;23.5,5.75,;22.17,6.51,;20.83,5.74,;20.84,4.19,;22.18,3.43,;22.19,1.89,;30,3.7,;29.99,2.16,;31.33,1.39,;32.66,2.17,;32.65,3.71,;31.32,4.47,;31.31,6.01,)|
Show InChI InChI=1S/C21H15ClFN7O/c1-29-18(24-12-26-29)11-31-21-19(13-6-2-4-8-15(13)22)17-10-25-27-20(30(17)28-21)14-7-3-5-9-16(14)23/h2-10,12H,11H2,1H3
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8.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185489
PNG
(3-(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazo...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(N)c1)-c1ccccc1F
Show InChI InChI=1S/C21H17FN8O/c1-29-18(24-12-26-29)11-31-21-19(13-5-4-6-14(23)9-13)17-10-25-27-20(30(17)28-21)15-7-2-3-8-16(15)22/h2-10,12H,11,23H2,1H3
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14n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185504
PNG
(7-(2-chlorophenyl)-3-(2-fluorophenyl)-2-((2-methyl...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1F)-c1ccccc1Cl |(-6.02,-19.33,;-7.55,-19.11,;-8.62,-20.21,;-10,-19.53,;-9.79,-18.01,;-8.26,-17.74,;-7.49,-16.41,;-8.25,-15.07,;-7.48,-13.74,;-5.94,-13.59,;-5.61,-12.08,;-4.27,-11.31,;-4.28,-9.76,;-5.62,-8.99,;-6.94,-9.76,;-6.95,-11.3,;-8.1,-12.33,;-9.43,-11.57,;-9.43,-10.03,;-10.76,-9.26,;-12.1,-10.04,;-12.09,-11.59,;-10.75,-12.35,;-10.74,-13.89,;-2.94,-12.08,;-2.94,-13.62,;-1.61,-14.38,;-.27,-13.61,;-.28,-12.06,;-1.61,-11.3,;-1.62,-9.76,)|
Show InChI InChI=1S/C21H15ClFN7O/c1-29-18(24-12-26-29)11-31-21-19(14-7-3-5-9-16(14)23)17-10-25-27-20(30(17)28-21)13-6-2-4-8-15(13)22/h2-10,12H,11H2,1H3
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21n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185516
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cc1ccccc1-c1c(OCc2ncnn2C)nn2c(nncc12)-c1ccccc1F |(-10.21,-12.07,;-10.22,-10.53,;-11.56,-9.77,;-11.57,-8.23,;-10.23,-7.45,;-8.9,-8.22,;-8.9,-9.75,;-7.57,-10.52,;-6.95,-11.93,;-7.72,-13.26,;-9.26,-13.25,;-10.04,-14.58,;-11.58,-14.6,;-12.05,-16.06,;-10.8,-16.96,;-9.56,-16.05,;-8.09,-16.52,;-5.41,-11.77,;-5.08,-10.26,;-3.74,-9.49,;-3.75,-7.94,;-5.09,-7.18,;-6.41,-7.95,;-6.42,-9.49,;-2.41,-10.26,;-2.41,-11.8,;-1.08,-12.57,;.26,-11.8,;.25,-10.25,;-1.08,-9.49,;-1.09,-7.95,)|
Show InChI InChI=1S/C22H18FN7O/c1-14-7-3-4-8-15(14)20-18-11-25-27-21(16-9-5-6-10-17(16)23)30(18)28-22(20)31-12-19-24-13-26-29(19)2/h3-11,13H,12H2,1-2H3
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23n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185498
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cncnc1)-c1ccccc1F
Show InChI InChI=1S/C19H14FN9O/c1-28-16(23-11-25-28)9-30-19-17(12-6-21-10-22-7-12)15-8-24-26-18(29(15)27-19)13-4-2-3-5-14(13)20/h2-8,10-11H,9H2,1H3
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>33n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185492
PNG
(3-(3,5-difluorophenyl)-7-(2-fluorophenyl)-2-((2-me...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cc(F)cc(F)c1)-c1ccccc1F
Show InChI InChI=1S/C21H14F3N7O/c1-30-18(25-11-27-30)10-32-21-19(12-6-13(22)8-14(23)7-12)17-9-26-28-20(31(17)29-21)15-4-2-3-5-16(15)24/h2-9,11H,10H2,1H3
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>33n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50185488
PNG
(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...)
Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccccc1C(F)(F)F)-c1ccccc1F |(10.14,-16.42,;8.61,-16.2,;7.54,-17.3,;6.16,-16.62,;6.38,-15.1,;7.9,-14.83,;8.68,-13.5,;7.91,-12.16,;8.69,-10.83,;10.22,-10.68,;10.55,-9.17,;11.89,-8.4,;11.89,-6.85,;10.55,-6.08,;9.22,-6.85,;9.22,-8.39,;8.06,-9.42,;6.73,-8.66,;6.73,-7.12,;5.4,-6.36,;4.07,-7.13,;4.08,-8.68,;5.41,-9.44,;5.43,-10.98,;5.42,-12.51,;6.97,-10.97,;3.89,-10.99,;13.23,-9.17,;13.22,-10.71,;14.56,-11.47,;15.89,-10.7,;15.88,-9.15,;14.55,-8.39,;14.54,-6.85,)|
Show InChI InChI=1S/C22H15F4N7O/c1-32-18(27-12-29-32)11-34-21-19(13-6-2-4-8-15(13)22(24,25)26)17-10-28-30-20(33(17)31-21)14-7-3-5-9-16(14)23/h2-10,12H,11H2,1H3
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>33n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 3550-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.081
BindingDB Entry DOI: 10.7270/Q21J99CH
More data for this
Ligand-Target Pair