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Compile Data Set for Download or QSAR

Found 1914 hits with Last Name = 'lucas' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162192
PNG
(6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03...)
Show SMILES CCCn1ncnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(-4.6,-4.94,;-3.14,-5.42,;-2,-4.39,;-.53,-4.86,;-.05,-6.31,;1.49,-6.33,;1.96,-4.81,;.72,-3.95,;.72,-2.41,;-.61,-1.64,;-.61,-.12,;.72,.65,;.72,2.2,;1.89,3.26,;1.22,4.62,;-.28,4.48,;-.61,2.97,;-1.95,2.19,;-3.29,2.87,;-4.6,2.19,;-4.6,.65,;-3.27,-.12,;-4.2,1.42,;-2.64,1.42,;-1.95,.65,;3.39,2.96,;3.86,1.51,;5.39,1.21,;6.38,2.36,;5.89,3.82,;4.39,4.13,)|
Show InChI InChI=1S/C23H25N7O/c1-2-12-29-18(24-14-25-29)13-31-23-20-16-10-8-15(9-11-16)19(20)22-27-26-21(30(22)28-23)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3
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0.190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162207
PNG
(3,5-dimethyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazate...)
Show SMILES Cc1cnc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)c(C)c1 |(.42,-8.41,;.42,-6.87,;1.75,-6.1,;1.74,-4.56,;.42,-3.81,;.42,-2.27,;-.9,-1.5,;-.9,.04,;.4,.79,;.4,2.35,;1.57,3.4,;.94,4.76,;-.58,4.6,;-.9,3.11,;-2.24,2.33,;-3.59,3.03,;-2.94,1.58,;-4.52,1.58,;-3.56,.02,;-4.9,.79,;-4.9,2.33,;-2.24,.79,;3.09,3.1,;3.58,1.65,;5.09,1.35,;6.1,2.51,;5.6,3.96,;4.09,4.26,;-.9,-4.56,;-2.24,-3.81,;-.9,-6.1,)|
Show InChI InChI=1S/C25H25N5O/c1-15-12-16(2)20(26-13-15)14-31-25-22-18-10-8-17(9-11-18)21(22)24-28-27-23(30(24)29-25)19-6-4-3-5-7-19/h3-7,12-13,17-18H,8-11,14H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162183
PNG
(1-benzyl-1H-2-imidazolyl[6-phenyl-4,5,7,8-tetraaza...)
Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1nccn1Cc1ccccc1 |(-.27,-2.33,;-1.61,-1.56,;-1.61,-.03,;-.3,.72,;-.3,2.28,;.89,3.33,;.23,4.71,;-1.28,4.55,;-1.61,3.03,;-2.94,2.26,;-4.29,2.96,;-5.6,2.26,;-5.6,.72,;-4.26,-.05,;-5.2,1.49,;-3.63,1.49,;-2.94,.72,;2.39,3.03,;3.39,4.2,;4.9,3.89,;5.4,2.43,;4.39,1.28,;2.87,1.59,;1.05,-1.56,;1.22,-.03,;2.71,.3,;3.5,-1.05,;2.46,-2.2,;2.78,-3.69,;1.64,-4.71,;.19,-4.25,;-.95,-5.3,;-.63,-6.79,;.85,-7.26,;1.97,-6.23,)|
Show InChI InChI=1S/C28H26N6O/c1-3-7-19(8-4-1)17-33-16-15-29-23(33)18-35-28-25-21-13-11-20(12-14-21)24(25)27-31-30-26(34(27)32-28)22-9-5-2-6-10-22/h1-10,15-16,20-21H,11-14,17-18H2
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0.210n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414600
PNG
(CHEMBL570317)
Show SMILES N#Cc1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C21H22N4/c22-14-16-2-1-3-17(12-16)15-25(19-7-9-23-10-8-19)20-4-5-21-18(13-20)6-11-24-21/h1-6,11-13,19,23-24H,7-10,15H2
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0.251n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162232
PNG
(3,5-dimethyl-1H-1-pyrazolyl[6-phenyl-4,5,7,8-tetra...)
Show SMILES Cc1cc(C)n(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(5.02,-2.5,;3.48,-2.33,;2.71,-1,;1.2,-1.33,;1.2,.21,;1.05,-2.85,;-.3,-3.62,;-1.63,-2.85,;-1.63,-1.33,;-.3,-.56,;-.3,.98,;.87,2.05,;.23,3.41,;-1.3,3.26,;-1.63,1.77,;-2.96,.98,;-4.29,1.66,;-5.62,.98,;-5.62,-.56,;-4.29,-1.33,;-5.22,.21,;-3.66,.21,;-2.96,-.56,;2.39,1.77,;3.38,2.91,;4.88,2.61,;5.39,1.14,;4.37,-.01,;2.87,.3,;2.46,-3.46,)|
Show InChI InChI=1S/C23H24N6O/c1-14-12-15(2)28(26-14)13-30-23-20-17-10-8-16(9-11-17)19(20)22-25-24-21(29(22)27-23)18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13H2,1-2H3
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0.260n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162184
PNG
(1-ethyl-1H-2-imidazolylmethyl 6-phenyl-4,5,7,8-tet...)
Show SMILES CCn1ccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(1.69,-5.72,;2.83,-4.7,;2.5,-3.18,;3.53,-2.04,;2.76,-.71,;1.24,-1.03,;1.1,-2.57,;-.23,-3.34,;-1.56,-2.57,;-1.56,-1.03,;-.25,-.26,;-.25,1.28,;.92,2.35,;.29,3.7,;-1.24,3.55,;-1.56,2.05,;-2.89,1.28,;-4.24,1.95,;-5.55,1.28,;-5.55,-.26,;-4.22,-1.03,;-5.17,.51,;-3.59,.51,;-2.89,-.26,;2.43,2.05,;2.92,.58,;4.44,.28,;5.44,1.44,;4.95,2.91,;3.44,3.2,)|
Show InChI InChI=1S/C23H24N6O/c1-2-28-13-12-24-18(28)14-30-23-20-16-10-8-15(9-11-16)19(20)22-26-25-21(29(22)27-23)17-6-4-3-5-7-17/h3-7,12-13,15-16H,2,8-11,14H2,1H3
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0.290n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162180
PNG
(9-(3-ethoxy-2-pyridyloxy)-6-phenyl-4,5,7,8-tetraaz...)
Show SMILES CCOc1cccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(-3.36,-6.04,;-3.36,-4.5,;-2,-3.74,;-.67,-4.51,;-.67,-6.04,;.66,-6.81,;2,-6.04,;1.97,-4.51,;.66,-3.75,;.66,-2.22,;-.67,-1.45,;-.67,.09,;.64,.86,;.64,2.41,;1.81,3.48,;1.18,4.83,;-.34,4.69,;-.67,3.18,;-2,2.4,;-3.36,3.09,;-2.7,1.64,;-4.29,1.64,;-3.34,.09,;-4.67,.86,;-4.67,2.4,;-2,.86,;3.33,3.17,;4.33,4.34,;5.85,4.04,;6.34,2.57,;5.34,1.42,;3.82,1.72,)|
Show InChI InChI=1S/C25H25N5O2/c1-2-31-20-9-6-14-26-19(20)15-32-25-22-17-12-10-16(11-13-17)21(22)24-28-27-23(30(24)29-25)18-7-4-3-5-8-18/h3-9,14,16-17H,2,10-13,15H2,1H3
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0.360n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162233
PNG
(1-methyl-1H-1,2,4-triazol-5-yl[6-phenyl-4,5,7,8-te...)
Show SMILES Cn1ncnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(-2.26,-4.74,;-.79,-5.21,;-.32,-6.67,;1.22,-6.68,;1.69,-5.16,;.45,-4.32,;.45,-2.78,;-.88,-2.01,;-.88,-.47,;.45,.28,;.45,1.84,;1.62,2.89,;.96,4.26,;-.55,4.12,;-.88,2.61,;-2.21,1.82,;-3.56,2.51,;-4.87,1.82,;-4.87,.28,;-3.54,-.47,;-4.47,1.07,;-2.91,1.07,;-2.21,.28,;3.11,2.59,;3.6,1.14,;5.12,.84,;6.12,2,;5.63,3.45,;4.11,3.77,)|
Show InChI InChI=1S/C21H21N7O/c1-27-16(22-12-23-27)11-29-21-18-14-9-7-13(8-10-14)17(18)20-25-24-19(28(20)26-21)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3
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0.390n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50274953
PNG
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitri...)
Show SMILES N#Cc1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H19N3/c21-13-18-11-16-10-17(6-7-19(16)23-18)20(8-9-22-14-20)12-15-4-2-1-3-5-15/h1-7,10-11,22-23H,8-9,12,14H2
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0.400n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 18: 6062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162190
PNG
(1-methyl-1H-2-imidazolyl[6-phenyl-4,5,7,8-tetraaza...)
Show SMILES Cn1ccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(2.89,-4.89,;2.58,-3.38,;3.59,-2.24,;2.83,-.91,;1.31,-1.22,;1.17,-2.76,;-.18,-3.53,;-1.49,-2.76,;-1.49,-1.22,;-.19,-.47,;-.19,1.09,;.98,2.15,;.35,3.52,;-1.18,3.35,;-1.49,1.84,;-2.84,1.09,;-4.18,1.77,;-5.5,1.09,;-5.5,-.47,;-4.17,-1.22,;-5.11,.3,;-3.54,.3,;-2.84,-.47,;2.5,1.84,;3.51,3,;5,2.71,;5.51,1.24,;4.49,.09,;2.99,.39,)|
Show InChI InChI=1S/C22H22N6O/c1-27-12-11-23-17(27)13-29-22-19-15-9-7-14(8-10-15)18(19)21-25-24-20(28(21)26-22)16-5-3-2-4-6-16/h2-6,11-12,14-15H,7-10,13H2,1H3
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0.450n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162198
PNG
(3-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(-2.24,-4.13,;-.9,-4.88,;-.88,-6.42,;.47,-7.19,;1.8,-6.38,;1.77,-4.85,;.43,-4.09,;.43,-2.57,;-.9,-1.78,;-.9,-.26,;.42,.53,;.42,2.05,;1.59,3.14,;.96,4.48,;-.58,4.33,;-.9,2.82,;-2.23,2.05,;-3.57,2.73,;-4.89,2.05,;-4.89,.53,;-3.56,-.26,;-4.5,1.28,;-2.93,1.28,;-2.23,.53,;3.1,2.82,;4.09,3.98,;5.61,3.7,;6.11,2.22,;5.09,1.07,;3.59,1.37,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-13-25-19(15)14-30-24-21-17-11-9-16(10-12-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-8,13,16-17H,9-12,14H2,1H3
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0.460n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162199
PNG
(9-[3-(2-methoxyethoxy)-2-pyridyloxy]-6-phenyl-4,5,...)
Show SMILES COCCOc1cccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(-4.43,-7.89,;-4.4,-6.35,;-3.07,-5.58,;-3.07,-4.04,;-1.72,-3.29,;-.4,-4.06,;-.4,-5.58,;.93,-6.35,;2.27,-5.58,;2.25,-4.06,;.93,-3.3,;.93,-1.77,;-.4,-1,;-.4,.54,;.92,1.3,;.92,2.85,;2.08,3.91,;1.45,5.27,;-.07,5.13,;-.4,3.62,;-1.72,2.84,;-3.07,3.54,;-2.43,2.08,;-4.01,2.08,;-3.06,.53,;-4.38,1.3,;-4.38,2.84,;-1.72,1.3,;3.6,3.61,;4.09,2.17,;5.6,1.86,;6.61,3.01,;6.12,4.47,;4.6,4.78,)|
Show InChI InChI=1S/C26H27N5O3/c1-32-14-15-33-21-8-5-13-27-20(21)16-34-26-23-18-11-9-17(10-12-18)22(23)25-29-28-24(31(25)30-26)19-6-3-2-4-7-19/h2-8,13,17-18H,9-12,14-16H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.501n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162173
PNG
(6-(2-fluorophenyl)-4,5,7,8-tetraazatetracyclo[9.2....)
Show SMILES Fc1ccccc1-c1nnc2c3C4CCC(CC4)c3c(OCc3ccccn3)nn12 |(2.22,.02,;3.31,1.11,;4.79,.72,;5.88,1.8,;5.47,3.29,;3.97,3.69,;2.92,2.59,;1.43,2.99,;.82,4.39,;-.7,4.24,;-1.04,2.73,;-2.36,1.96,;-3.71,2.64,;-3.06,1.21,;-4.64,1.21,;-3.69,-.35,;-5.03,.42,;-5.03,1.96,;-2.36,.42,;-1.04,-.35,;-1.04,-1.89,;.3,-2.66,;.3,-4.2,;-1.04,-4.95,;-1.04,-6.49,;.29,-7.26,;1.63,-6.49,;1.62,-4.95,;.29,.42,;.29,1.96,)|
Show InChI InChI=1S/C23H20FN5O/c24-18-7-2-1-6-17(18)21-26-27-22-19-14-8-10-15(11-9-14)20(19)23(28-29(21)22)30-13-16-5-3-4-12-25-16/h1-7,12,14-15H,8-11,13H2
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0.540n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162223
PNG
(2-[6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10...)
Show SMILES N#Cc1cccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(-3.45,-3.2,;-2.12,-3.97,;-.79,-4.74,;-.79,-6.28,;.54,-7.06,;1.87,-6.28,;1.87,-4.74,;.54,-3.99,;.54,-2.46,;-.79,-1.68,;-.79,-.15,;.54,.61,;.54,2.17,;1.7,3.22,;1.07,4.59,;-.46,4.43,;-.79,2.93,;-2.12,2.15,;-3.45,2.84,;-2.82,1.39,;-4.39,1.39,;-3.45,-.15,;-4.78,.61,;-4.78,2.15,;-2.12,.61,;3.22,2.92,;3.71,1.46,;5.21,1.16,;6.23,2.33,;5.73,3.78,;4.21,4.08,)|
Show InChI InChI=1S/C24H20N6O/c25-13-18-7-4-12-26-19(18)14-31-24-21-16-10-8-15(9-11-16)20(21)23-28-27-22(30(23)29-24)17-5-2-1-3-6-17/h1-7,12,15-16H,8-11,14H2
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0.540n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162256
PNG
(6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03...)
Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1ccncn1 |(.36,-2.71,;-.97,-1.94,;-.97,-.41,;.34,.37,;.34,1.91,;1.52,2.98,;.89,4.34,;-.65,4.2,;-.97,2.69,;-2.31,1.91,;-3.65,2.59,;-4.97,1.91,;-4.97,.37,;-3.64,-.41,;-4.58,1.15,;-3.01,1.15,;-2.31,.37,;3.02,2.68,;4.03,3.85,;5.55,3.55,;6.06,2.08,;5.03,.93,;3.52,1.23,;.36,-4.24,;-.97,-5.01,;-.97,-6.53,;.36,-7.3,;1.69,-6.53,;1.68,-5.01,)|
Show InChI InChI=1S/C22H20N6O/c1-2-4-16(5-3-1)20-25-26-21-18-14-6-8-15(9-7-14)19(18)22(27-28(20)21)29-12-17-10-11-23-13-24-17/h1-5,10-11,13-15H,6-9,12H2
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0.555n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


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



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162238
PNG
(9-(3-methoxy-2-pyridyloxy)-6-phenyl-4,5,7,8-tetraa...)
Show SMILES COc1cccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1 |(-3.46,-4.68,;-2.12,-3.94,;-.79,-4.71,;-.79,-6.23,;.56,-7,;1.88,-6.23,;1.87,-4.71,;.56,-3.94,;.56,-2.42,;-.79,-1.64,;-.79,-.1,;.54,.67,;.54,2.21,;1.71,3.29,;1.08,4.65,;-.46,4.49,;-.79,2.98,;-2.12,2.21,;-3.46,2.89,;-2.81,1.44,;-4.4,1.44,;-3.45,-.1,;-4.79,.67,;-4.79,2.21,;-2.12,.67,;3.23,2.98,;3.72,1.54,;5.24,1.23,;6.24,2.38,;5.74,3.85,;4.22,4.15,)|
Show InChI InChI=1S/C24H23N5O2/c1-30-19-8-5-13-25-18(19)14-31-24-21-16-11-9-15(10-12-16)20(21)23-27-26-22(29(23)28-24)17-6-3-2-4-7-17/h2-8,13,15-16H,9-12,14H2,1H3
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0.650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162179
PNG
(1-isoquinolyl 6-phenyl-4,5,7,8-tetraazatetracyclo[...)
Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1nccc2ccccc12 |(-.09,-2.02,;-1.42,-1.25,;-1.42,.3,;-.11,1.07,;-.11,2.61,;1.08,3.69,;.44,5.04,;-1.09,4.9,;-1.42,3.38,;-2.75,2.61,;-4.11,3.3,;-3.45,1.84,;-5.04,1.84,;-4.08,.3,;-5.42,1.07,;-5.42,2.61,;-2.75,1.07,;2.58,3.38,;3.59,4.55,;5.11,4.25,;5.61,2.77,;4.59,1.63,;3.07,1.93,;-.09,-3.54,;-1.42,-4.31,;-1.42,-5.83,;-.09,-6.6,;1.25,-5.83,;2.57,-6.58,;3.89,-5.81,;3.87,-4.29,;2.56,-3.54,;1.22,-4.31,)|
Show InChI InChI=1S/C27H23N5O/c1-2-7-20(8-3-1)25-29-30-26-23-18-10-12-19(13-11-18)24(23)27(31-32(25)26)33-16-22-21-9-5-4-6-17(21)14-15-28-22/h1-9,14-15,18-19H,10-13,16H2
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0.690n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM133518
PNG
(US8846719, 208)
Show SMILES CC[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2-c2ccccc2)nc1
Show InChI InChI=1S/C21H23N3O4/c1-3-17(12-25)23-21(26)16-9-10-19(22-11-16)27-13-18-14(2)28-24-20(18)15-7-5-4-6-8-15/h4-11,17,25H,3,12-13H2,1-2H3,(H,23,26)/t17-/m0/s1
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0.700 -48.6n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


(Homo sapiens (Human))
BDBM133507
PNG
(US8846719, 196)
Show SMILES C[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2-c2ccccc2)nc1
Show InChI InChI=1S/C20H21N3O4/c1-13(11-24)22-20(25)16-8-9-18(21-10-16)26-12-17-14(2)27-23-19(17)15-6-4-3-5-7-15/h3-10,13,24H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
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0.700 -48.6n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


(Homo sapiens (Human))
BDBM133433
PNG
(US8846719, 119)
Show SMILES CC(C)NC(=O)c1ccc(OCc2c(C)onc2-c2ccc(Cl)cc2)nc1
Show InChI InChI=1S/C20H20ClN3O3/c1-12(2)23-20(25)15-6-9-18(22-10-15)26-11-17-13(3)27-24-19(17)14-4-7-16(21)8-5-14/h4-10,12H,11H2,1-3H3,(H,23,25)
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0.700 -48.6n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


(Homo sapiens (Human))
BDBM133422
PNG
(US8846719, 107)
Show SMILES CC(C)NC(=O)c1ccc(OCc2c(C)onc2-c2ccc(F)cc2)nc1
Show InChI InChI=1S/C20H20FN3O3/c1-12(2)23-20(25)15-6-9-18(22-10-15)26-11-17-13(3)27-24-19(17)14-4-7-16(21)8-5-14/h4-10,12H,11H2,1-3H3,(H,23,25)
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0.700 -48.6n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


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


(Homo sapiens (Human))
BDBM133567
PNG
(US8846719, 259)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)N[C@@H]1CCC[C@H]1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClN3O4/c1-13-17(21(26-30-13)14-5-8-16(23)9-6-14)12-29-20-10-7-15(11-24-20)22(28)25-18-3-2-4-19(18)27/h5-11,18-19,27H,2-4,12H2,1H3,(H,25,28)/t18-,19-/m1/s1
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US Patent
0.700 -48.6n/an/an/an/an/a7.54



Roche Palo Alto LLC

US Patent


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


US Patent US8846719 (2014)


BindingDB Entry DOI: 10.7270/Q2V986RV
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162207
PNG
(3,5-dimethyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazate...)
Show SMILES Cc1cnc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)c(C)c1 |(.42,-8.41,;.42,-6.87,;1.75,-6.1,;1.74,-4.56,;.42,-3.81,;.42,-2.27,;-.9,-1.5,;-.9,.04,;.4,.79,;.4,2.35,;1.57,3.4,;.94,4.76,;-.58,4.6,;-.9,3.11,;-2.24,2.33,;-3.59,3.03,;-2.94,1.58,;-4.52,1.58,;-3.56,.02,;-4.9,.79,;-4.9,2.33,;-2.24,.79,;3.09,3.1,;3.58,1.65,;5.09,1.35,;6.1,2.51,;5.6,3.96,;4.09,4.26,;-.9,-4.56,;-2.24,-3.81,;-.9,-6.1,)|
Show InChI InChI=1S/C25H25N5O/c1-15-12-16(2)20(26-13-15)14-31-25-22-18-10-8-17(9-11-18)21(22)24-28-27-23(30(24)29-25)19-6-4-3-5-7-19/h3-7,12-13,17-18H,8-11,14H2,1-2H3
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Article
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0.710n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162208
PNG
(9-(3-cyclopropylmethoxy-2-pyridyloxy)-6-phenyl-4,5...)
Show SMILES C(Oc1cccnc1COc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)C1CC1 |(-2.97,-4.38,;-1.62,-3.62,;-.29,-4.38,;-.29,-5.92,;1.03,-6.7,;2.36,-5.92,;2.36,-4.38,;1.03,-3.62,;1.03,-2.08,;-.29,-1.31,;-.29,.22,;1.03,.97,;1.03,2.53,;2.17,3.58,;1.57,4.93,;.03,4.79,;-.29,3.28,;-1.61,2.51,;-2.95,3.2,;-2.32,1.76,;-3.88,1.76,;-2.95,.2,;-4.28,.97,;-4.28,2.51,;-1.61,.97,;3.69,3.28,;4.69,4.44,;6.21,4.16,;6.7,2.69,;5.69,1.53,;4.17,1.83,;-4.28,-3.62,;-5.07,-2.27,;-5.83,-3.61,)|
Show InChI InChI=1S/C27H27N5O2/c1-2-5-20(6-3-1)25-29-30-26-23-18-10-12-19(13-11-18)24(23)27(31-32(25)26)34-16-21-22(7-4-14-28-21)33-15-17-8-9-17/h1-7,14,17-19H,8-13,15-16H2
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Article
PubMed
0.75n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
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