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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50038536   
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
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377898
PNG
(CHEMBL256109)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(31.26,-23.84,;29.93,-24.61,;29.93,-26.15,;31.27,-26.92,;31.27,-28.47,;29.93,-29.23,;28.61,-28.46,;28.6,-26.92,;27.27,-26.16,;27.27,-29.22,;27.27,-30.77,;28.6,-31.54,;25.93,-31.53,;25.93,-33.07,;25.11,-34.38,;23.57,-34.34,;22.84,-32.98,;22.77,-35.65,;23.51,-37,;25.05,-37.04,;25.85,-35.73,;27.39,-35.76,;28.93,-35.75,;27.38,-37.3,;27.41,-34.22,;24.61,-30.76,;23.27,-31.53,;24.61,-29.22,;23.28,-28.45,;21.95,-29.22,;21.95,-30.76,;20.61,-28.45,;20.61,-26.91,;21.85,-26,;21.37,-24.54,;19.83,-24.54,;19.36,-26.01,;25.94,-28.45,;25.94,-26.91,)|
Show InChI InChI=1S/C28H30ClF4N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)29)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)30/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377898
PNG
(CHEMBL256109)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(31.26,-23.84,;29.93,-24.61,;29.93,-26.15,;31.27,-26.92,;31.27,-28.47,;29.93,-29.23,;28.61,-28.46,;28.6,-26.92,;27.27,-26.16,;27.27,-29.22,;27.27,-30.77,;28.6,-31.54,;25.93,-31.53,;25.93,-33.07,;25.11,-34.38,;23.57,-34.34,;22.84,-32.98,;22.77,-35.65,;23.51,-37,;25.05,-37.04,;25.85,-35.73,;27.39,-35.76,;28.93,-35.75,;27.38,-37.3,;27.41,-34.22,;24.61,-30.76,;23.27,-31.53,;24.61,-29.22,;23.28,-28.45,;21.95,-29.22,;21.95,-30.76,;20.61,-28.45,;20.61,-26.91,;21.85,-26,;21.37,-24.54,;19.83,-24.54,;19.36,-26.01,;25.94,-28.45,;25.94,-26.91,)|
Show InChI InChI=1S/C28H30ClF4N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)29)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)30/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377895
PNG
(CHEMBL556355)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(CC(CO)NC2CCCC2)c1=O
Show InChI InChI=1S/C28H30ClF4N3O4.ClH/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30;/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3;1H/t18-;/m1./s1
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0.360n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50162007
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.28,(6.65,3.5,;5.31,2.74,;3.98,3.51,;3.98,5.05,;2.64,5.83,;1.31,5.06,;1.31,3.52,;2.64,2.75,;2.64,1.21,;-.02,2.76,;-.02,1.22,;1.3,.46,;-1.35,.46,;-1.35,-1.08,;-.01,-1.85,;1.31,-1.08,;2.64,-.3,;2.64,-1.85,;2.65,-3.39,;1.31,-4.16,;-.02,-3.39,;-1.36,-4.16,;-2.68,1.22,;-4.01,.45,;-2.68,2.76,;-4.01,3.53,;-5.34,2.75,;-5.34,1.21,;-6.68,3.52,;-6.68,5.06,;-8.02,5.83,;-9.36,5.04,;-9.35,3.51,;-8.01,2.75,;-1.35,3.54,;-1.35,5.08,)|
Show InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377900
PNG
(CHEMBL259906)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(1.43,-22.95,;.1,-23.72,;.1,-25.26,;1.44,-26.03,;1.44,-27.57,;.11,-28.34,;-1.22,-27.56,;-1.23,-26.03,;-2.56,-25.26,;-2.55,-28.33,;-2.56,-29.87,;-1.22,-30.64,;-3.89,-30.64,;-3.9,-32.18,;-4.72,-33.49,;-6.25,-33.44,;-6.99,-32.09,;-7.06,-34.76,;-6.32,-36.11,;-4.77,-36.15,;-3.98,-34.83,;-2.44,-34.86,;-.9,-34.86,;-2.45,-36.4,;-2.42,-33.32,;-5.22,-29.87,;-6.56,-30.64,;-5.22,-28.32,;-6.55,-27.56,;-7.88,-28.33,;-7.88,-29.87,;-9.22,-27.56,;-9.22,-26.02,;-7.97,-25.11,;-8.45,-23.64,;-9.99,-23.65,;-10.47,-25.11,;-3.89,-27.55,;-3.89,-26.01,)|
Show InChI InChI=1S/C28H30F5N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)30)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)29/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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0.610n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50161500
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C27H25F2N3O3/c1-17-25(19-10-6-11-20(14-19)35-2)26(33)32(16-24(30)18-8-4-3-5-9-18)27(34)31(17)15-21-22(28)12-7-13-23(21)29/h3-14,24H,15-16,30H2,1-2H3/t24-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377897
PNG
(CHEMBL404180)
Show SMILES CC[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1Cl)NC1CCCC1 |wD:2.36,(-9.28,-47.28,;-7.95,-46.5,;-7.95,-44.96,;-6.62,-44.19,;-5.29,-44.96,;-3.96,-44.19,;-3.96,-42.65,;-2.62,-44.97,;-2.63,-46.51,;-1.29,-47.28,;-3.96,-47.27,;-3.97,-48.81,;-4.79,-50.13,;-6.32,-50.08,;-7.06,-48.73,;-7.13,-51.39,;-6.39,-52.75,;-4.84,-52.78,;-4.05,-51.47,;-2.51,-51.5,;-.97,-51.5,;-2.52,-53.04,;-2.49,-49.96,;-5.29,-46.51,;-6.63,-47.27,;-1.29,-44.2,;.04,-44.97,;1.37,-44.21,;1.37,-42.67,;.03,-41.89,;.03,-40.35,;1.36,-39.58,;-1.3,-42.67,;-2.63,-41.9,;-9.29,-44.2,;-9.29,-42.66,;-8.04,-41.74,;-8.52,-40.28,;-10.06,-40.28,;-10.54,-41.75,)|
Show InChI InChI=1S/C29H32ClF4N3O3/c1-4-18(35-19-9-5-6-10-19)15-37-27(38)25(20-11-7-14-24(40-3)26(20)30)17(2)36(28(37)39)16-21-22(29(32,33)34)12-8-13-23(21)31/h7-8,11-14,18-19,35H,4-6,9-10,15-16H2,1-3H3/t18-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377899
PNG
(CHEMBL401632)
Show SMILES CC[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1F)NC1CCCC1 |wD:2.36,(5.57,-31.33,;6.91,-30.56,;6.9,-29.02,;8.24,-28.25,;9.57,-29.02,;10.89,-28.25,;10.89,-26.71,;12.23,-29.02,;12.23,-30.56,;13.56,-31.34,;10.89,-31.33,;10.89,-32.87,;10.07,-34.18,;8.53,-34.14,;7.8,-32.78,;7.73,-35.45,;8.46,-36.8,;10.01,-36.84,;10.81,-35.52,;12.35,-35.56,;13.88,-35.55,;12.33,-37.1,;12.37,-34.02,;9.56,-30.56,;8.23,-31.33,;13.57,-28.25,;14.89,-29.03,;16.23,-28.26,;16.23,-26.72,;14.89,-25.95,;14.89,-24.41,;16.22,-23.64,;13.56,-26.72,;12.22,-25.95,;5.57,-28.25,;5.57,-26.71,;6.81,-25.8,;6.33,-24.34,;4.79,-24.34,;4.32,-25.8,)|
Show InChI InChI=1S/C29H32F5N3O3/c1-4-18(35-19-9-5-6-10-19)15-37-27(38)25(20-11-7-14-24(40-3)26(20)31)17(2)36(28(37)39)16-21-22(29(32,33)34)12-8-13-23(21)30/h7-8,11-14,18-19,35H,4-6,9-10,15-16H2,1-3H3/t18-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50140103
PNG
((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)|
Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377901
PNG
(CHEMBL259907)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O
Show InChI InChI=1S/C28H31F4N3O3/c1-17(33-20-9-4-5-10-20)15-35-26(36)25(19-8-6-11-21(14-19)38-3)18(2)34(27(35)37)16-22-23(28(30,31)32)12-7-13-24(22)29/h6-8,11-14,17,20,33H,4-5,9-10,15-16H2,1-3H3/t17-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377902
PNG
(CHEMBL407719)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](CO)NC2CCCC2)c1=O |wD:26.30,(17.71,-8.61,;16.38,-9.38,;16.38,-10.92,;17.72,-11.7,;17.72,-13.24,;16.39,-14,;15.06,-13.23,;15.05,-11.69,;13.72,-10.93,;13.72,-13.99,;13.72,-15.54,;15.05,-16.31,;12.39,-16.3,;12.38,-17.84,;11.56,-19.16,;12.3,-20.5,;13.84,-20.53,;11.5,-21.81,;9.96,-21.78,;9.22,-20.42,;10.02,-19.11,;9.29,-17.75,;11.06,-15.53,;9.72,-16.3,;11.06,-13.99,;9.73,-13.22,;8.4,-13.99,;8.4,-15.53,;7.07,-16.31,;7.06,-13.23,;7.06,-11.69,;8.3,-10.77,;7.83,-9.31,;6.29,-9.31,;5.81,-10.78,;12.39,-13.22,;12.39,-11.68,)|
Show InChI InChI=1S/C27H30F3N3O4/c1-16-24(19-9-5-12-23(37-2)25(19)30)26(35)33(13-18(15-34)31-17-7-3-4-8-17)27(36)32(16)14-20-21(28)10-6-11-22(20)29/h5-6,9-12,17-18,31,34H,3-4,7-8,13-15H2,1-2H3/t18-/m1/s1
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4.90n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50166436
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C26H22F3N3O3/c1-35-23-12-5-9-17(24(23)29)18-13-31(14-19-20(27)10-6-11-21(19)28)26(34)32(25(18)33)15-22(30)16-7-3-2-4-8-16/h2-13,22H,14-15,30H2,1H3/t22-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377891
PNG
(CHEMBL401807)
Show SMILES CC[C@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1Cl)NC1CCCC1 |wU:2.36,(.02,-19.97,;1.36,-19.2,;1.37,-17.66,;2.7,-16.9,;4.03,-17.67,;5.36,-16.91,;5.37,-15.37,;6.69,-17.69,;6.68,-19.23,;8.01,-20.01,;5.34,-19.99,;5.33,-21.53,;4.55,-22.87,;3.01,-22.86,;2.24,-21.52,;2.24,-24.19,;3.01,-25.53,;4.56,-25.52,;5.32,-24.19,;6.86,-24.18,;8.4,-24.17,;6.85,-22.64,;6.87,-25.72,;4.02,-19.22,;2.68,-19.98,;8.03,-16.93,;9.35,-17.71,;10.69,-16.95,;10.7,-15.41,;9.37,-14.63,;9.37,-13.09,;10.71,-12.33,;8.03,-15.4,;6.7,-14.62,;.03,-16.89,;.04,-15.35,;1.29,-14.44,;.82,-12.98,;-.72,-12.97,;-1.2,-14.43,)|
Show InChI InChI=1S/C29H32ClF4N3O3/c1-4-18(35-19-9-5-6-10-19)15-37-27(38)25(20-11-7-14-24(40-3)26(20)30)17(2)36(28(37)39)16-21-22(29(32,33)34)12-8-13-23(21)31/h7-8,11-14,18-19,35H,4-6,9-10,15-16H2,1-3H3/t18-/m1/s1
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7.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377892
PNG
(CHEMBL257599)
Show SMILES CC[C@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1F)NC1CCCC1 |wU:2.36,(25.73,-5.25,;27.07,-4.49,;27.08,-2.95,;28.41,-2.19,;29.75,-2.96,;31.07,-2.2,;31.08,-.66,;32.41,-2.98,;32.4,-4.52,;33.73,-5.3,;31.06,-5.28,;31.05,-6.82,;30.26,-8.16,;28.72,-8.15,;27.95,-6.82,;27.95,-9.48,;28.72,-10.82,;30.27,-10.81,;31.03,-9.48,;32.57,-9.47,;34.11,-9.47,;32.57,-7.93,;32.58,-11.01,;29.73,-4.51,;28.39,-5.27,;33.74,-2.22,;35.07,-3,;36.41,-2.24,;36.42,-.7,;35.08,.08,;35.08,1.62,;36.42,2.38,;33.75,-.69,;32.41,.08,;25.75,-2.18,;25.75,-.64,;27,.27,;26.53,1.73,;24.99,1.74,;24.51,.27,)|
Show InChI InChI=1S/C29H32F5N3O3/c1-4-18(35-19-9-5-6-10-19)15-37-27(38)25(20-11-7-14-24(40-3)26(20)31)17(2)36(28(37)39)16-21-22(29(32,33)34)12-8-13-23(21)30/h7-8,11-14,18-19,35H,4-6,9-10,15-16H2,1-3H3/t18-/m1/s1
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20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377893
PNG
(CHEMBL403081)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@@H](C)NC2CCCC2)c1=O |wU:29.31,(18.88,4.4,;17.55,3.63,;17.54,2.09,;18.88,1.31,;18.87,-.23,;17.53,-.99,;16.21,-.21,;16.21,1.33,;14.88,2.1,;14.87,-.97,;14.86,-2.51,;16.19,-3.29,;13.52,-3.27,;13.51,-4.81,;12.72,-6.14,;11.18,-6.14,;10.42,-4.8,;10.41,-7.47,;11.19,-8.8,;12.73,-8.8,;13.49,-7.46,;15.03,-7.46,;16.57,-7.45,;15.03,-5.92,;15.04,-9,;12.19,-2.49,;10.85,-3.25,;12.21,-.95,;10.88,-.17,;9.54,-.94,;9.53,-2.48,;8.21,-.17,;8.21,1.37,;9.46,2.28,;8.99,3.75,;7.45,3.75,;6.97,2.29,;13.54,-.18,;13.54,1.35,)|
Show InChI InChI=1S/C28H30F5N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)30)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)29/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m1/s1
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33n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377894
PNG
(CHEMBL255242)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C)NC2CCCC2)c1=O |wU:26.28,(3.89,4.41,;2.56,3.64,;2.56,2.1,;3.9,1.32,;3.9,-.22,;2.56,-.98,;1.24,-.21,;1.23,1.33,;-.1,2.09,;-.1,-.97,;-.1,-2.52,;1.23,-3.29,;-1.44,-3.28,;-1.44,-4.82,;-2.26,-6.14,;-1.52,-7.48,;.02,-7.51,;-2.32,-8.79,;-3.86,-8.76,;-4.6,-7.4,;-3.8,-6.09,;-4.53,-4.73,;-2.76,-2.51,;-4.1,-3.28,;-2.76,-.97,;-4.09,-.2,;-5.42,-.97,;-5.42,-2.51,;-6.76,-.21,;-6.76,1.33,;-5.52,2.25,;-6,3.71,;-7.54,3.71,;-8.01,2.24,;-1.43,-.2,;-1.43,1.34,)|
Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m1/s1
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68n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377896
PNG
(CHEMBL403234)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](CO)NC2CCCC2)c1=O |wD:29.33,(30.31,-45.9,;30.31,-44.36,;28.98,-43.59,;28.99,-42.04,;27.64,-41.27,;26.32,-42.04,;26.32,-43.58,;27.65,-44.35,;27.64,-45.89,;24.99,-44.34,;24.98,-45.89,;26.32,-46.66,;23.65,-46.65,;23.64,-48.19,;22.83,-49.5,;21.29,-49.46,;20.55,-48.1,;20.48,-50.77,;21.22,-52.12,;22.77,-52.16,;23.56,-50.85,;25.1,-50.88,;26.64,-50.87,;25.09,-52.42,;25.12,-49.34,;22.32,-45.88,;20.99,-46.65,;22.33,-44.34,;20.99,-43.57,;19.66,-44.34,;19.66,-45.88,;18.33,-46.65,;18.32,-43.57,;18.32,-42.03,;19.57,-41.12,;19.09,-39.66,;17.55,-39.66,;17.07,-41.13,;23.65,-43.57,;23.65,-42.03,)|
Show InChI InChI=1S/C28H30ClF4N3O4/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3/t18-/m1/s1
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190n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377896
PNG
(CHEMBL403234)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](CO)NC2CCCC2)c1=O |wD:29.33,(30.31,-45.9,;30.31,-44.36,;28.98,-43.59,;28.99,-42.04,;27.64,-41.27,;26.32,-42.04,;26.32,-43.58,;27.65,-44.35,;27.64,-45.89,;24.99,-44.34,;24.98,-45.89,;26.32,-46.66,;23.65,-46.65,;23.64,-48.19,;22.83,-49.5,;21.29,-49.46,;20.55,-48.1,;20.48,-50.77,;21.22,-52.12,;22.77,-52.16,;23.56,-50.85,;25.1,-50.88,;26.64,-50.87,;25.09,-52.42,;25.12,-49.34,;22.32,-45.88,;20.99,-46.65,;22.33,-44.34,;20.99,-43.57,;19.66,-44.34,;19.66,-45.88,;18.33,-46.65,;18.32,-43.57,;18.32,-42.03,;19.57,-41.12,;19.09,-39.66,;17.55,-39.66,;17.07,-41.13,;23.65,-43.57,;23.65,-42.03,)|
Show InChI InChI=1S/C28H30ClF4N3O4/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3/t18-/m1/s1
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190n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377898
PNG
(CHEMBL256109)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(31.26,-23.84,;29.93,-24.61,;29.93,-26.15,;31.27,-26.92,;31.27,-28.47,;29.93,-29.23,;28.61,-28.46,;28.6,-26.92,;27.27,-26.16,;27.27,-29.22,;27.27,-30.77,;28.6,-31.54,;25.93,-31.53,;25.93,-33.07,;25.11,-34.38,;23.57,-34.34,;22.84,-32.98,;22.77,-35.65,;23.51,-37,;25.05,-37.04,;25.85,-35.73,;27.39,-35.76,;28.93,-35.75,;27.38,-37.3,;27.41,-34.22,;24.61,-30.76,;23.27,-31.53,;24.61,-29.22,;23.28,-28.45,;21.95,-29.22,;21.95,-30.76,;20.61,-28.45,;20.61,-26.91,;21.85,-26,;21.37,-24.54,;19.83,-24.54,;19.36,-26.01,;25.94,-28.45,;25.94,-26.91,)|
Show InChI InChI=1S/C28H30ClF4N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)29)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)30/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377898
PNG
(CHEMBL256109)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(31.26,-23.84,;29.93,-24.61,;29.93,-26.15,;31.27,-26.92,;31.27,-28.47,;29.93,-29.23,;28.61,-28.46,;28.6,-26.92,;27.27,-26.16,;27.27,-29.22,;27.27,-30.77,;28.6,-31.54,;25.93,-31.53,;25.93,-33.07,;25.11,-34.38,;23.57,-34.34,;22.84,-32.98,;22.77,-35.65,;23.51,-37,;25.05,-37.04,;25.85,-35.73,;27.39,-35.76,;28.93,-35.75,;27.38,-37.3,;27.41,-34.22,;24.61,-30.76,;23.27,-31.53,;24.61,-29.22,;23.28,-28.45,;21.95,-29.22,;21.95,-30.76,;20.61,-28.45,;20.61,-26.91,;21.85,-26,;21.37,-24.54,;19.83,-24.54,;19.36,-26.01,;25.94,-28.45,;25.94,-26.91,)|
Show InChI InChI=1S/C28H30ClF4N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)29)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)30/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377895
PNG
(CHEMBL556355)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(CC(CO)NC2CCCC2)c1=O
Show InChI InChI=1S/C28H30ClF4N3O4.ClH/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30;/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3;1H/t18-;/m1./s1
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n/an/a 2.60n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377900
PNG
(CHEMBL259906)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(1.43,-22.95,;.1,-23.72,;.1,-25.26,;1.44,-26.03,;1.44,-27.57,;.11,-28.34,;-1.22,-27.56,;-1.23,-26.03,;-2.56,-25.26,;-2.55,-28.33,;-2.56,-29.87,;-1.22,-30.64,;-3.89,-30.64,;-3.9,-32.18,;-4.72,-33.49,;-6.25,-33.44,;-6.99,-32.09,;-7.06,-34.76,;-6.32,-36.11,;-4.77,-36.15,;-3.98,-34.83,;-2.44,-34.86,;-.9,-34.86,;-2.45,-36.4,;-2.42,-33.32,;-5.22,-29.87,;-6.56,-30.64,;-5.22,-28.32,;-6.55,-27.56,;-7.88,-28.33,;-7.88,-29.87,;-9.22,-27.56,;-9.22,-26.02,;-7.97,-25.11,;-8.45,-23.64,;-9.99,-23.65,;-10.47,-25.11,;-3.89,-27.55,;-3.89,-26.01,)|
Show InChI InChI=1S/C28H30F5N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)30)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)29/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50140103
PNG
((S)-1-(2,6-difluorobenzyl)-3-(2-(cyclopentylamino)...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wU:26.28,(10.27,.16,;8.93,-.64,;8.94,-2.2,;10.29,-2.96,;10.31,-4.5,;8.98,-5.28,;7.64,-4.51,;7.63,-2.97,;6.5,-1.86,;6.31,-5.29,;6.33,-6.83,;7.66,-7.59,;5,-7.61,;5,-9.15,;3.66,-9.93,;3.68,-11.45,;4.75,-12.54,;2.35,-12.23,;1,-11.47,;1,-9.93,;2.33,-9.15,;1.23,-8.05,;3.66,-6.85,;2.33,-7.61,;3.66,-5.31,;2.32,-4.53,;2.32,-2.97,;3.67,-2.19,;.96,-2.2,;.96,-.64,;-.3,.28,;.17,1.77,;1.74,1.77,;2.23,.28,;4.98,-4.53,;4.96,-2.99,)|
Show InChI InChI=1S/C27H30F3N3O3/c1-16(31-18-8-4-5-9-18)14-33-26(34)24(19-10-6-13-23(36-3)25(19)30)17(2)32(27(33)35)15-20-21(28)11-7-12-22(20)29/h6-7,10-13,16,18,31H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377896
PNG
(CHEMBL403234)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](CO)NC2CCCC2)c1=O |wD:29.33,(30.31,-45.9,;30.31,-44.36,;28.98,-43.59,;28.99,-42.04,;27.64,-41.27,;26.32,-42.04,;26.32,-43.58,;27.65,-44.35,;27.64,-45.89,;24.99,-44.34,;24.98,-45.89,;26.32,-46.66,;23.65,-46.65,;23.64,-48.19,;22.83,-49.5,;21.29,-49.46,;20.55,-48.1,;20.48,-50.77,;21.22,-52.12,;22.77,-52.16,;23.56,-50.85,;25.1,-50.88,;26.64,-50.87,;25.09,-52.42,;25.12,-49.34,;22.32,-45.88,;20.99,-46.65,;22.33,-44.34,;20.99,-43.57,;19.66,-44.34,;19.66,-45.88,;18.33,-46.65,;18.32,-43.57,;18.32,-42.03,;19.57,-41.12,;19.09,-39.66,;17.55,-39.66,;17.07,-41.13,;23.65,-43.57,;23.65,-42.03,)|
Show InChI InChI=1S/C28H30ClF4N3O4/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3/t18-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50377896
PNG
(CHEMBL403234)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](CO)NC2CCCC2)c1=O |wD:29.33,(30.31,-45.9,;30.31,-44.36,;28.98,-43.59,;28.99,-42.04,;27.64,-41.27,;26.32,-42.04,;26.32,-43.58,;27.65,-44.35,;27.64,-45.89,;24.99,-44.34,;24.98,-45.89,;26.32,-46.66,;23.65,-46.65,;23.64,-48.19,;22.83,-49.5,;21.29,-49.46,;20.55,-48.1,;20.48,-50.77,;21.22,-52.12,;22.77,-52.16,;23.56,-50.85,;25.1,-50.88,;26.64,-50.87,;25.09,-52.42,;25.12,-49.34,;22.32,-45.88,;20.99,-46.65,;22.33,-44.34,;20.99,-43.57,;19.66,-44.34,;19.66,-45.88,;18.33,-46.65,;18.32,-43.57,;18.32,-42.03,;19.57,-41.12,;19.09,-39.66,;17.55,-39.66,;17.07,-41.13,;23.65,-43.57,;23.65,-42.03,)|
Show InChI InChI=1S/C28H30ClF4N3O4/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3/t18-/m1/s1
PDB

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Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair