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BDBM50144862 6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl ether::6-methyl-2-pyridyl[6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yloxy]methane::CHEMBL68712

SMILES: Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1

InChI Key: InChIKey=OFFQUPKDTOZERU-UHFFFAOYSA-N

Data: 12 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50144862   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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2.60n/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))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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2.90n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha5-beta3-gamma2 receptor subunits expressed in Xenopus oocytes


J Med Chem 47: 2176-9 (2004)


Article DOI: 10.1021/jm031076j
BindingDB Entry DOI: 10.7270/Q2ST7P90
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human alpha5-beta3-gamma2 GABA-A receptor using [3H]-Ro-15-1788 expressed in L(tk-) cells


J Med Chem 47: 3642-57 (2004)


Article DOI: 10.1021/jm0407613
BindingDB Entry DOI: 10.7270/Q2RB7423
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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20n/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-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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23.7n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 using [3H]-Ro-15-1788 expressed in L(tk-) cells


J Med Chem 47: 3642-57 (2004)


Article DOI: 10.1021/jm0407613
BindingDB Entry DOI: 10.7270/Q2RB7423
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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25n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha3-beta3-gamma2 receptor subunits expressed in Xenopus oocytes


J Med Chem 47: 2176-9 (2004)


Article DOI: 10.1021/jm031076j
BindingDB Entry DOI: 10.7270/Q2ST7P90
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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36n/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 alpha2-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-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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44.5n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gamma-aminobutyric-acid A receptor alpha2-beta3-gamma2 using [3H]-Ro-15-1788 expressed in L(tk-) cells


J Med Chem 47: 3642-57 (2004)


Article DOI: 10.1021/jm0407613
BindingDB Entry DOI: 10.7270/Q2RB7423
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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46n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha2-beta3-gamma2 receptor subunits expressed in Xenopus oocytes


J Med Chem 47: 2176-9 (2004)


Article DOI: 10.1021/jm031076j
BindingDB Entry DOI: 10.7270/Q2ST7P90
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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122n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human alpha1-beta3-gamma2 GABA-A receptor using [3H]-Ro-15-1788 expressed in L(tk-) cells


J Med Chem 47: 3642-57 (2004)


Article DOI: 10.1021/jm0407613
BindingDB Entry DOI: 10.7270/Q2RB7423
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
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160n/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 alpha1-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-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50144862
PNG
(6-methyl-2-pyridyl 6-phenyl-4,5,7,8-tetraazatetrac...)
Show SMILES Cc1cccc(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(4.36,-17.37,;3.02,-16.61,;1.69,-17.39,;.36,-16.62,;.36,-15.08,;1.69,-14.31,;1.69,-12.77,;.36,-12,;.36,-10.46,;1.69,-9.69,;1.69,-8.15,;2.83,-7.12,;2.2,-5.7,;.68,-5.88,;.36,-7.38,;-.97,-8.17,;-2.3,-7.38,;-3.08,-8.71,;-1.54,-9.13,;-2.3,-10.46,;-3.63,-9.71,;-3.63,-8.17,;-.97,-9.71,;4.35,-7.43,;5.35,-6.28,;6.87,-6.6,;7.35,-8.06,;6.32,-9.22,;4.81,-8.9,;3.02,-15.08,)|
Show InChI InChI=1S/C24H23N5O/c1-15-6-5-9-19(25-15)14-30-24-21-17-12-10-16(11-13-17)20(21)23-27-26-22(29(23)28-24)18-7-3-2-4-8-18/h2-9,16-17H,10-14H2,1H3
PDB

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Article
PubMed
170n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha1-beta3-gamma2 receptor subunits expressed in Xenopus oocytes


J Med Chem 47: 2176-9 (2004)


Article DOI: 10.1021/jm031076j
BindingDB Entry DOI: 10.7270/Q2ST7P90
More data for this
Ligand-Target Pair