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Compile Data Set for Download or QSAR

Found 1437 hits with Last Name = 'cecere' and Initial = 'g'   
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
Integrin alpha-5


(Homo sapiens (Human))
BDBM10484
PNG
(US11091471, Example RO-301 | 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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0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Integrin alpha-5


(Homo sapiens (Human))
BDBM513334
PNG
(US11091471, Example RE-B)
Show SMILES Cc1onc(c1COc1ccc(nn1)C(=O)NC1CCOCC1)-c1ccc(Cl)cn1
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0.400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM513240
PNG
(6-((5-methyl-3-(6-methylpyridazin-3-yl)isoxazol-4-...)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)NC1CCOCC1)-c1ccc(C)nn1
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0.400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643722
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c1n[nH]c2=O |r,t:2|
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0.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM390718
PNG
((S)-1-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES N[C@H]1CCc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2C1 |r|
Show InChI InChI=1S/C17H18ClN3O/c18-13-3-7-15(8-4-13)20-17(22)21-16-6-2-11-9-14(19)5-1-12(11)10-16/h2-4,6-8,10,14H,1,5,9,19H2,(H2,20,21,22)/t14-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Mouse:HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%,...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM390701
PNG
((S)-N-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES N[C@H]1CCc2cc(NC(=O)c3ccc4ccccc4c3)ccc2C1 |r|
Show InChI InChI=1S/C21H20N2O/c22-19-9-7-17-13-20(10-8-16(17)12-19)23-21(24)18-6-5-14-3-1-2-4-15(14)11-18/h1-6,8,10-11,13,19H,7,9,12,22H2,(H,23,24)/t19-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Rat:HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643732
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1,4-dimet...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c(C)nnc12 |r,t:2|
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0.600n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643717
PNG
((4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-4-met...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Br)ccc2-n2cnnc12 |r,t:2|
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0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643728
PNG
((4S)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1,4-d...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Br)ccc2-n2c(C)nnc12 |r,t:2|
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0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643720
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c1nnc2-c1cccnn1 |r,t:2|
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0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643750
PNG
((4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-di...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(I)ccc2-n2c(C)nnc12 |r,t:2|
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0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM513241
PNG
(N-((1S)-1-(hydroxymethyl)butyl)-6-((5-methyl-3-(6-...)
Show SMILES CCC[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2-c2ccc(C)nn2)nc1 |r|
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0.800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM390723
PNG
((S)-6-Amino-N-(3-(trifluoromethoxy)phenyl)-5,6,7,8...)
Show SMILES N[C@H]1CCc2cc(ccc2C1)C(=O)Nc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1S/C18H17F3N2O2/c19-18(20,21)25-16-3-1-2-15(10-16)23-17(24)13-5-4-12-9-14(22)7-6-11(12)8-13/h1-5,8,10,14H,6-7,9,22H2,(H,23,24)/t14-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Rat:HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM283758
PNG
(N-(4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl...)
Show SMILES CCc1n[nH]c(C(=O)Nc2cc(F)c(C=C3CNC3)c(F)c2)c1C |(-5.6,-4.26,;-6.22,-2.84,;-5.3,-1.61,;-5.77,-.14,;-4.53,.76,;-3.28,-.14,;-1.79,.26,;-1.4,1.74,;-.71,-.83,;.78,-.43,;1.18,1.05,;2.67,1.45,;3.07,2.94,;3.76,.36,;5.24,.76,;6.33,-.33,;6.33,-1.87,;7.87,-1.87,;7.87,-.33,;3.36,-1.12,;4.45,-2.21,;1.87,-1.52,;-3.73,-1.64,;-2.83,-2.89,)|
Show InChI InChI=1S/C17H18F2N4O/c1-3-15-9(2)16(23-22-15)17(24)21-11-5-13(18)12(14(19)6-11)4-10-7-20-8-10/h4-6,20H,3,7-8H2,1-2H3,(H,21,24)(H,22,23)
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0.900n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat in...


US Patent US10023559 (2018)


BindingDB Entry DOI: 10.7270/Q2765HCW
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM390716
PNG
((S)-1-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES N[C@H]1CCc2cc(NC(=O)Nc3ccc(cc3)C3CC3)ccc2C1 |r|
Show InChI InChI=1S/C20H23N3O/c21-17-7-3-16-12-19(10-6-15(16)11-17)23-20(24)22-18-8-4-14(5-9-18)13-1-2-13/h4-6,8-10,12-13,17H,1-3,7,11,21H2,(H2,22,23,24)/t17-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Mouse:HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%,...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM390729
PNG
((R)-N-(3-Aminochroman-7-yl)-1-methyl-5-(thiophen-2...)
Show SMILES Cn1nc(cc1-c1cccs1)C(=O)Nc1ccc2C[C@@H](N)COc2c1 |r|
Show InChI InChI=1S/C18H18N4O2S/c1-22-15(17-3-2-6-25-17)9-14(21-22)18(23)20-13-5-4-11-7-12(19)10-24-16(11)8-13/h2-6,8-9,12H,7,10,19H2,1H3,(H,20,23)/t12-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Rat:HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM390723
PNG
((S)-6-Amino-N-(3-(trifluoromethoxy)phenyl)-5,6,7,8...)
Show SMILES N[C@H]1CCc2cc(ccc2C1)C(=O)Nc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1S/C18H17F3N2O2/c19-18(20,21)25-16-3-1-2-15(10-16)23-17(24)13-5-4-12-9-14(22)7-6-11(12)8-13/h1-5,8,10,14H,6-7,9,22H2,(H,23,24)/t14-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Mouse:HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%,...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM390731
PNG
((R)-N-(3-Aminochroman-7-yl)-3,4-difluorobenzamide ...)
Show SMILES N[C@H]1COc2cc(NC(=O)c3ccc(F)c(F)c3)ccc2C1 |r|
Show InChI InChI=1S/C16H14F2N2O2/c17-13-4-2-10(6-14(13)18)16(21)20-12-3-1-9-5-11(19)8-22-15(9)7-12/h1-4,6-7,11H,5,8,19H2,(H,20,21)/t11-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Rat:HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Integrin alpha-5


(Homo sapiens (Human))
BDBM133559
PNG
(US11091471, Example RO-251 | US8846719, 251)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)NC1CCOCC1)-c1ccc(C)cc1
Show InChI InChI=1S/C23H25N3O4/c1-15-3-5-17(6-4-15)22-20(16(2)30-26-22)14-29-21-8-7-18(13-24-21)23(27)25-19-9-11-28-12-10-19/h3-8,13,19H,9-12,14H2,1-2H3,(H,25,27)
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Integrin alpha-5


(Homo sapiens (Human))
BDBM133580
PNG
(US11091471, Example RO-272 | US8846719, 272)
Show SMILES Cc1onc(c1COc1ccc(cn1)C(=O)NC1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C21H22N4O4/c1-14-17(20(25-29-14)18-4-2-3-9-22-18)13-28-19-6-5-15(12-23-19)21(26)24-16-7-10-27-11-8-16/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H,24,26)
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM390701
PNG
((S)-N-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES N[C@H]1CCc2cc(NC(=O)c3ccc4ccccc4c3)ccc2C1 |r|
Show InChI InChI=1S/C21H20N2O/c22-19-9-7-17-13-20(10-8-16(17)12-19)23-21(24)18-6-5-14-3-1-2-4-15(14)11-18/h1-6,8,10-11,13,19H,7,9,12,22H2,(H,23,24)/t19-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Mouse:HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%,...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM513325
PNG
(6-((5-methyl-3-(6-methylpyridazin-3-yl)isoxazol-4-...)
Show SMILES Cc1onc(c1COc1ccc(nn1)C(=O)NC1CCOCC1)-c1ccc(C)nn1
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TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643749
PNG
(US20240002393, Example 101 | [(4R)-8-bromo-7-chlor...)
Show SMILES Cc1nnc2[C@H](CO)N=C(c3c(F)cccc3F)c3c(Cl)c(Br)ccc3-n12 |r,t:8|
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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM390718
PNG
((S)-1-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES N[C@H]1CCc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2C1 |r|
Show InChI InChI=1S/C17H18ClN3O/c18-13-3-7-15(8-4-13)20-17(22)21-16-6-2-11-9-14(19)5-1-12(11)10-16/h2-4,6-8,10,14H,1,5,9,19H2,(H2,20,21,22)/t14-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Rat:HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM390716
PNG
((S)-1-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES N[C@H]1CCc2cc(NC(=O)Nc3ccc(cc3)C3CC3)ccc2C1 |r|
Show InChI InChI=1S/C20H23N3O/c21-17-7-3-16-12-19(10-6-15(16)11-17)23-20(24)22-18-8-4-14(5-9-18)13-1-2-13/h4-6,8-10,12-13,17H,1-3,7,11,21H2,(H2,22,23,24)/t17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Rat:HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643718
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c1nnc2-c1ccncn1 |r,t:2|
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1.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643719
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c1nnc2-c1cnn(C)c1 |r,t:2|
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1.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM513187
PNG
(5-methyl-6-((5-methyl-3-(6-methylpyridin-3-yl)isox...)
Show SMILES Cc1onc(c1COc1nnc(cc1C)C(N)=O)-c1ccc(C)nc1
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1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM360648
PNG
((R)-1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]i...)
Show SMILES FC(F)(F)c1ccc(NC(=O)Nc2ccc3[C@@H]4CNCCN4CCc3c2)cc1 |r|
Show InChI InChI=1S/C20H21F3N4O/c21-20(22,23)14-1-3-15(4-2-14)25-19(28)26-16-5-6-17-13(11-16)7-9-27-10-8-24-12-18(17)27/h1-6,11,18,24H,7-10,12H2,(H2,25,26,28)/t18-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9828374 (2017)


BindingDB Entry DOI: 10.7270/Q28W3GM2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643715
PNG
((4S)-8-bromo-7-chloro-6-(2-fluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2ccccc2F)c2c(Cl)c(Br)ccc2-n2c1nnc2-c1cccnn1 |r,t:2|
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1.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Homo sapiens (Human))
BDBM513040
PNG
(N-ethyl-6-((5-methyl-3-(6-methyl-3-pyridyl)isoxazo...)
Show SMILES CCNC(=O)c1ccc(OCc2c(C)onc2-c2ccc(C)nc2)nc1
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TBA

Assay Description
Electrophysiological experiments were performed on days 3 to 5 after the micro-injection of mRNA. During the experiment the oocytes were constantly s...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W66PWZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643736
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c1nnc2-c1ccc(C)nn1 |r,t:2|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM283759
PNG
(N-(4-(azetidin-3-ylidenemethyl)-3,5-difluorophenyl...)
Show SMILES Fc1cc(-[#7]-[#6](=O)-c2ccc(Cl)nc2)cc(F)c1\[#6]=[#6]-1/[#6]-[#7]-[#6]-1
Show InChI InChI=1S/C16H12ClF2N3O/c17-15-2-1-10(8-21-15)16(23)22-11-4-13(18)12(14(19)5-11)3-9-6-20-7-9/h1-5,8,20H,6-7H2,(H,22,23)
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1.40n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat in...


US Patent US10023559 (2018)


BindingDB Entry DOI: 10.7270/Q2765HCW
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643743
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c1nnc2-c1ccnc(C)n1 |r,t:2|
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1.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM362724
PNG
(N-(4-Chlorophenyl)-6-[(2S)-morpholin-2-yl]pyridin-...)
Show SMILES Clc1ccc(Nc2ccc(nc2)[C@@H]2CNCCO2)cc1 |r|
Show InChI InChI=1S/C15H16ClN3O/c16-11-1-3-12(4-2-11)19-13-5-6-14(18-9-13)15-10-17-7-8-20-15/h1-6,9,15,17,19H,7-8,10H2/t15-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9840501 (2017)


BindingDB Entry DOI: 10.7270/Q22809WC
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM390710
PNG
((S)-N-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES CCn1nc(C(=O)Nc2ccc3C[C@@H](N)CCc3c2)c(Br)c1OCC(F)F |r|
Show InChI InChI=1S/C18H21BrF2N4O2/c1-2-25-18(27-9-14(20)21)15(19)16(24-25)17(26)23-13-6-4-10-7-12(22)5-3-11(10)8-13/h4,6,8,12,14H,2-3,5,7,9,22H2,1H3,(H,23,26)/t12-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Mouse:HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%,...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM283791
PNG
(1-[4-(azetidin-3-ylidenemethyl)phenyl]-3-[4-(trifl...)
Show SMILES FC(F)(F)c1ccc(-[#7]-[#6](=O)-[#7]-c2ccc(\[#6]=[#6]-3/[#6]-[#7]-[#6]-3)cc2)cc1
Show InChI InChI=1S/C18H16F3N3O/c19-18(20,21)14-3-7-16(8-4-14)24-17(25)23-15-5-1-12(2-6-15)9-13-10-22-11-13/h1-9,22H,10-11H2,(H2,23,24,25)
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1.60n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat in...


US Patent US10023559 (2018)


BindingDB Entry DOI: 10.7270/Q2765HCW
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM362747
PNG
(1-(3-Chlorophenyl)-3-[6-[(2S)-morpholin-2-yl]-3-py...)
Show SMILES Clc1cccc(NC(=O)Nc2ccc(nc2)[C@@H]2CNCCO2)c1 |r|
Show InChI InChI=1S/C16H17ClN4O2/c17-11-2-1-3-12(8-11)20-16(22)21-13-4-5-14(19-9-13)15-10-18-6-7-23-15/h1-5,8-9,15,18H,6-7,10H2,(H2,20,21,22)/t15-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9840501 (2017)


BindingDB Entry DOI: 10.7270/Q22809WC
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM283780
PNG
(1-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-3-[4-(...)
Show SMILES FC(F)(F)c1ccc(NC(=O)Nc2ccc(CC3(F)CNC3)cc2)cc1
Show InChI InChI=1S/C18H17F4N3O/c19-17(10-23-11-17)9-12-1-5-14(6-2-12)24-16(26)25-15-7-3-13(4-8-15)18(20,21)22/h1-8,23H,9-11H2,(H2,24,25,26)
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1.60n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat in...


US Patent US10023559 (2018)


BindingDB Entry DOI: 10.7270/Q2765HCW
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM390713
PNG
(6-Amino-N-(3-(trifluoromethoxy)phenyl)-5,6,7,8-tet...)
Show SMILES NC1CCc2cc(ccc2C1)C(=O)Nc1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C18H17F3N2O2/c19-18(20,21)25-16-3-1-2-15(10-16)23-17(24)13-5-4-12-9-14(22)7-6-11(12)8-13/h1-5,8,10,14H,6-7,9,22H2,(H,23,24)
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Mouse:HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%,...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM362707
PNG
((RS)—N-(4-Chlorophenyl)-6-morpholin-2-yl-pyri...)
Show SMILES Clc1ccc(Nc2ccc(nc2)C2CNCCO2)cc1
Show InChI InChI=1S/C15H16ClN3O/c16-11-1-3-12(4-2-11)19-13-5-6-14(18-9-13)15-10-17-7-8-20-15/h1-6,9,15,17,19H,7-8,10H2
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1.70n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9840501 (2017)


BindingDB Entry DOI: 10.7270/Q22809WC
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM362708
PNG
((RS)—N-(4-Bromophenyl)-6-morpholin-2-yl-pyrid...)
Show SMILES Brc1ccc(Nc2ccc(nc2)C2CNCCO2)cc1
Show InChI InChI=1S/C15H16BrN3O/c16-11-1-3-12(4-2-11)19-13-5-6-14(18-9-13)15-10-17-7-8-20-15/h1-6,9,15,17,19H,7-8,10H2
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1.80n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9840501 (2017)


BindingDB Entry DOI: 10.7270/Q22809WC
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM390727
PNG
((R)-N-(3-Aminochroman-7-yl)-4-(2-methylthiazol-4-y...)
Show SMILES Cc1nc(cs1)-c1ccc(cc1)C(=O)Nc1ccc2C[C@@H](N)COc2c1 |r|
Show InChI InChI=1S/C20H19N3O2S/c1-12-22-18(11-26-12)13-2-4-14(5-3-13)20(24)23-17-7-6-15-8-16(21)10-25-19(15)9-17/h2-7,9,11,16H,8,10,21H2,1H3,(H,23,24)/t16-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Rat:HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643740
PNG
((4S)-7-chloro-6-(2,6-difluorophenyl)-1,4-dimethyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(ccc2-n2c(C)nnc12)C(F)(F)F |r,t:2|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM390700
PNG
((S)-N-(6-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-...)
Show SMILES N[C@H]1CCc2cc(NC(=O)c3ccc(F)c(F)c3)ccc2C1 |r|
Show InChI InChI=1S/C17H16F2N2O/c18-15-6-3-12(9-16(15)19)17(22)21-14-5-2-10-7-13(20)4-1-11(10)8-14/h2-3,5-6,8-9,13H,1,4,7,20H2,(H,21,22)/t13-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
Mouse:HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%,...


Bioorg Med Chem Lett 19: 1168-72 (2009)


BindingDB Entry DOI: 10.7270/Q2V1275M
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM362726
PNG
(N-(5-Chloro-2-pyridyl)-6-[(2S)-morpholin-2-yl]pyri...)
Show SMILES Clc1ccc(Nc2ccc(nc2)[C@@H]2CNCCO2)nc1 |r|
Show InChI InChI=1S/C14H15ClN4O/c15-10-1-4-14(18-7-10)19-11-2-3-12(17-8-11)13-9-16-5-6-20-13/h1-4,7-8,13,16H,5-6,9H2,(H,18,19)/t13-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9840501 (2017)


BindingDB Entry DOI: 10.7270/Q22809WC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643726
PNG
((4S)-7-bromo-8-chloro-6-(2,6-difluorophenyl)-4-met...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Br)c(Cl)ccc2-n2c1nnc2-c1cccnn1 |r,t:2|
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2n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643742
PNG
((4S)-7,8-dichloro-6-(2,6-difluorophenyl)-4-methyl-...)
Show SMILES C[C@@H]1N=C(c2c(F)cccc2F)c2c(Cl)c(Cl)ccc2-n2c1nnc2-c1cc(C)ncn1 |r,t:2|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM362727
PNG
(N-(5-Bromo-2-pyridyl)-6-[(2S)-morpholin-2-yl]pyrid...)
Show SMILES Brc1ccc(Nc2ccc(nc2)[C@@H]2CNCCO2)nc1 |r|
Show InChI InChI=1S/C14H15BrN4O/c15-10-1-4-14(18-7-10)19-11-2-3-12(17-8-11)13-9-16-5-6-20-13/h1-4,7-8,13,16H,5-6,9H2,(H,18,19)/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9840501 (2017)


BindingDB Entry DOI: 10.7270/Q22809WC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-1


(Homo sapiens (Human))
BDBM643755
PNG
((4S)-7-chloro-6-(2,6-difluorophenyl)-1-ethyl-4-met...)
Show SMILES CCc1nnc2[C@H](C)N=C(c3c(F)cccc3F)c3c(Cl)c(ccc3-n12)C(F)(F)F |r,t:8|
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
2n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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