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Compile Data Set for Download or QSAR

Found 63 hits Enz. Inhib. hit(s) with all data for entry = 50025982   
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 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261242
PNG
((R)-1-(2-fluoro-6-(methylsulfonyl)benzyl)-3-(2-ami...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2S(C)(=O)=O)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:29.31,(31.4,-35.83,;30.07,-36.61,;30.08,-38.15,;31.42,-38.92,;31.42,-40.46,;30.09,-41.23,;28.76,-40.46,;28.75,-38.92,;27.41,-38.16,;27.43,-41.23,;27.43,-42.77,;28.76,-43.54,;26.1,-43.53,;26.1,-45.07,;27.43,-45.84,;28.76,-45.07,;27.42,-44.3,;30.09,-45.84,;30.09,-47.38,;28.76,-48.15,;27.43,-47.38,;26.09,-48.15,;24.75,-48.91,;26.85,-49.49,;25.33,-46.81,;24.77,-42.77,;23.44,-43.54,;24.77,-41.23,;23.44,-40.46,;22.1,-41.24,;22.11,-42.78,;20.77,-40.48,;20.77,-38.93,;19.44,-38.17,;18.1,-38.94,;18.11,-40.49,;19.45,-41.25,;26.1,-40.45,;26.1,-38.91,)|
Show InChI InChI=1S/C28H27F2N3O5S/c1-17-25(19-11-7-13-23(38-2)26(19)30)27(34)33(16-22(31)18-9-5-4-6-10-18)28(35)32(17)15-20-21(29)12-8-14-24(20)39(3,36)37/h4-14,22H,15-16,31H2,1-3H3/t22-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50166441
PNG
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)
Show SMILES COc1cccc(c1Cl)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C27H22ClF4N3O3/c1-38-23-12-5-9-17(24(23)28)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)29)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261243
PNG
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:29.31,(2.33,6.39,;1,5.62,;1.01,4.08,;2.35,3.31,;2.35,1.77,;1.02,.99,;-.31,1.77,;-.32,3.3,;-1.66,4.06,;-1.64,1,;-1.64,-.54,;-.31,-1.32,;-2.97,-1.31,;-2.97,-2.85,;-1.64,-3.62,;-.32,-2.85,;-1.66,-2.08,;1.02,-3.61,;1.02,-5.16,;-.31,-5.93,;-1.65,-5.16,;-2.98,-5.92,;-4.32,-6.68,;-2.22,-7.26,;-3.74,-4.59,;-4.3,-.54,;-5.63,-1.32,;-4.3,1,;-5.64,1.76,;-6.97,.99,;-6.96,-.55,;-8.3,1.75,;-8.3,3.29,;-9.64,4.06,;-10.97,3.28,;-10.96,1.74,;-9.62,.98,;-2.97,1.77,;-2.97,3.31,)|
Show InChI InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Macaca mulatta)
BDBM50098391
PNG
((S)-4-(2-(azetidin-2-yl)ethoxy)-7-chloro-2-oxo-N-(...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCN2)c2cc(C(=O)Nc3ccncn3)c(Cl)cc2[nH]c1=O |r|
Show InChI InChI=1S/C28H28ClN5O3/c1-15-10-18(11-16(2)17(15)3)25-26(37-9-6-19-4-8-31-19)21-12-20(22(29)13-23(21)33-28(25)36)27(35)34-24-5-7-30-14-32-24/h5,7,10-14,19,31H,4,6,8-9H2,1-3H3,(H,33,36)(H,30,32,34,35)/t19-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at monkey GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(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 at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50423641
PNG
(A-198401 | CHEMBL303274)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2[C@@H](C)COC2=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)CC2CC2)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C)OC
Show InChI InChI=1S/C47H69Cl2N3O13/c1-12-35-47(9)39(51(43(56)65-47)18-17-30-15-16-32(48)33(49)20-30)27(5)36(53)24(2)21-46(8,59-11)40(64-42-37(54)34(19-26(4)61-42)50(10)22-31-13-14-31)28(6)38(29(7)41(55)62-35)63-45(58)52-25(3)23-60-44(52)57/h15-16,20,24-29,31,34-35,37-40,42,54H,12-14,17-19,21-23H2,1-11H3/t24-,25+,26-,27+,28+,29-,34+,35-,37-,38+,39-,40-,42+,46+,47-/m1/s1
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0.631n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at rat GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50166450
PNG
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)
Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C27H22F5N3O3/c1-38-23-12-5-9-17(24(23)29)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)28)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50162008
PNG
((R)-1-(2-chloro-6-fluorobenzyl)-3-(2-amino-2-pheny...)
Show SMILES Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl |r,wD:14.15,(32.48,-29.08,;31.15,-28.31,;31.15,-26.77,;32.48,-26,;33.81,-26.77,;35.14,-26,;35.14,-24.46,;33.8,-23.69,;32.47,-24.47,;31.13,-23.7,;29.82,-25.99,;29.82,-24.45,;28.49,-26.77,;27.15,-26.01,;25.82,-26.78,;25.83,-28.32,;24.49,-26.02,;24.49,-24.47,;23.16,-23.71,;21.82,-24.48,;21.83,-26.03,;23.17,-26.79,;28.49,-28.31,;27.16,-29.08,;29.82,-29.07,;29.82,-30.61,;31.15,-31.38,;32.47,-30.61,;31.13,-29.84,;33.81,-31.38,;33.81,-32.93,;32.48,-33.7,;31.14,-32.93,;29.81,-33.69,)|
Show InChI InChI=1S/C26H22ClF2N3O2/c1-16-24(18-10-5-6-12-21(18)28)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-20(27)11-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50140110
PNG
((R)-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyph...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C)NCc2ccccn2)c1=O |r,wU:26.28,(4.78,5.66,;3.45,4.89,;3.45,3.35,;4.79,2.58,;4.79,1.04,;3.45,.27,;2.12,1.05,;2.12,2.58,;.79,3.35,;.79,.29,;.79,-1.25,;2.12,-2.02,;-.54,-2.01,;-.54,-3.55,;.8,-4.32,;2.12,-3.56,;.78,-2.78,;3.45,-4.32,;3.46,-5.87,;2.12,-6.64,;.79,-5.87,;-.55,-6.63,;-1.87,-1.25,;-3.2,-2.02,;-1.87,.29,;-3.2,1.05,;-4.53,.28,;-4.53,-1.26,;-5.87,1.05,;-7.2,.27,;-8.54,1.04,;-9.86,.26,;-11.19,1.02,;-11.21,2.57,;-9.87,3.34,;-8.53,2.58,;-.54,1.07,;-.54,2.61,)|
Show InChI InChI=1S/C28H27F3N4O3/c1-17(33-14-19-8-4-5-13-32-19)15-35-27(36)25(20-9-6-12-24(38-3)26(20)31)18(2)34(28(35)37)16-21-22(29)10-7-11-23(21)30/h4-13,17,33H,14-16H2,1-3H3/t17-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50152714
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES Cc1c(-c2ccc(Cl)s2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F |r|
Show InChI InChI=1S/C24H20ClF2N3O2S/c1-14-22(20-10-11-21(25)33-20)23(31)30(13-19(28)15-6-3-2-4-7-15)24(32)29(14)12-16-17(26)8-5-9-18(16)27/h2-11,19H,12-13,28H2,1H3/t19-/m0/s1
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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(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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2.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261181
PNG
((R)-2-(2-fluoro-6-(trifluoromethyl)benzyl)-4-(2-am...)
Show SMILES COc1cccc(c1Cl)-c1nn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C26H21ClF4N4O3/c1-38-21-12-5-9-16(22(21)27)23-24(36)34(14-20(32)15-7-3-2-4-8-15)25(37)35(33-23)13-17-18(26(29,30)31)10-6-11-19(17)28/h2-12,20H,13-14,32H2,1H3/t20-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Macaca mulatta)
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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3.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at monkey GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50140111
PNG
((R)-1-(2,6-difluorobenzyl)-3-(1-(2-methoxybenzylam...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n([C@H](C)CNCc2ccccc2OC)c1=O |r,wU:25.27,(21.58,4.68,;20.25,3.91,;20.25,2.37,;21.59,1.59,;21.59,.05,;20.25,-.71,;18.92,.06,;18.92,1.6,;17.59,2.37,;17.59,-.7,;17.59,-2.24,;18.92,-3.01,;16.26,-3,;16.26,-4.54,;17.6,-5.31,;18.92,-4.54,;17.58,-3.77,;20.25,-5.31,;20.26,-6.85,;18.92,-7.62,;17.59,-6.85,;16.25,-7.62,;14.93,-2.24,;13.6,-3.01,;14.93,-.7,;13.6,.07,;13.59,1.61,;12.27,-.71,;10.93,.06,;10.93,1.6,;9.59,2.36,;8.27,1.59,;6.93,2.35,;6.92,3.9,;8.26,4.67,;9.59,3.91,;10.92,4.68,;12.26,3.91,;16.26,.08,;16.26,1.62,)|
Show InChI InChI=1S/C30H30F3N3O4/c1-18(15-34-16-20-9-5-6-13-25(20)39-3)36-29(37)27(21-10-7-14-26(40-4)28(21)33)19(2)35(30(36)38)17-22-23(31)11-8-12-24(22)32/h5-14,18,34H,15-17H2,1-4H3/t18-/m1/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 at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50261184
PNG
(5-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphth...)
Show SMILES COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
Show InChI InChI=1S/C30H37NO5/c1-18-13-22-23(30(4,5)12-11-29(22,2)3)15-19(18)14-20-9-10-24(36-20)28(32)31-27-25(34-7)16-21(33-6)17-26(27)35-8/h9-10,13,15-17H,11-12,14H2,1-8H3,(H,31,32)
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3.80n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at rat GnRH receptor by competition binding assay


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261241
PNG
(1-(2-fluoro-6-(methylsulfinyl)benzyl)-3-((R)-2-ami...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2S(C)=O)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:28.30,(16.59,-35.83,;15.26,-36.6,;15.26,-38.14,;16.61,-38.91,;16.61,-40.45,;15.28,-41.22,;13.95,-40.45,;13.94,-38.92,;12.6,-38.16,;12.61,-41.22,;12.61,-42.76,;13.95,-43.53,;11.28,-43.52,;11.28,-45.06,;12.62,-45.83,;13.94,-45.07,;12.6,-44.29,;15.27,-45.83,;15.28,-47.38,;13.94,-48.15,;12.61,-47.38,;11.27,-48.14,;11.27,-49.68,;9.94,-47.37,;9.96,-42.76,;8.62,-43.53,;9.96,-41.22,;8.62,-40.46,;7.29,-41.23,;7.29,-42.77,;5.96,-40.47,;5.96,-38.93,;4.62,-38.16,;3.29,-38.93,;3.3,-40.48,;4.63,-41.24,;11.28,-40.44,;11.28,-38.9,)|
Show InChI InChI=1S/C28H27F2N3O4S/c1-17-25(19-11-7-13-23(37-2)26(19)30)27(34)33(16-22(31)18-9-5-4-6-10-18)28(35)32(17)15-20-21(29)12-8-14-24(20)38(3)36/h4-14,22H,15-16,31H2,1-3H3/t22-,38?/m0/s1
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4.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261245
PNG
(6-((R)-2-amino-2-phenylethyl)-8-(2-chloro-3-methox...)
Show SMILES COc1cccc(c1Cl)-c1c2SCC(c3ccccc3F)n2c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.29,(32.15,-7.13,;30.82,-7.9,;30.82,-9.44,;32.16,-10.21,;32.16,-11.75,;30.82,-12.52,;29.49,-11.74,;29.49,-10.21,;28.15,-9.44,;28.16,-12.51,;28.16,-14.05,;29.3,-15.08,;28.68,-16.48,;27.15,-16.32,;26.12,-17.46,;24.61,-17.14,;23.58,-18.29,;24.06,-19.75,;25.58,-20.07,;26.6,-18.92,;28.11,-19.24,;26.83,-14.82,;25.49,-14.05,;24.16,-14.82,;25.5,-12.51,;24.16,-11.74,;22.83,-12.52,;22.83,-14.06,;21.5,-11.75,;20.16,-12.52,;18.83,-11.75,;18.83,-10.2,;20.16,-9.43,;21.49,-10.2,;26.82,-11.73,;26.82,-10.19,)|
Show InChI InChI=1S/C27H23ClFN3O3S/c1-35-22-13-7-11-18(24(22)28)23-25(33)31(14-20(30)16-8-3-2-4-9-16)27(34)32-21(15-36-26(23)32)17-10-5-6-12-19(17)29/h2-13,20-21H,14-15,30H2,1H3/t20-,21?/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 at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50132724
PNG
((R)-1-(2,6-difluorobenzyl)-5-(3-methoxyphenyl)-6-m...)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C)N(C)CCc2ccccn2)c1=O |r|
Show InChI InChI=1S/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/t20-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50127199
PNG
(2-tert-Butyl-8-(2-fluoro-benzyl)-6-(3-methoxy-phen...)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2ccccc2F)c2nc(c(CN(C)CCc3ccccn3)n2c1=O)C(C)(C)C
Show InChI InChI=1S/C34H38FN5O2/c1-23-30(24-13-11-15-27(20-24)42-6)32(41)40-29(22-38(5)19-17-26-14-9-10-18-36-26)31(34(2,3)4)37-33(40)39(23)21-25-12-7-8-16-28(25)35/h7-16,18,20H,17,19,21-22H2,1-6H3
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5.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(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 at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50132726
PNG
((R)-1-(2,6-difluorobenzyl)-5-(3-methoxyphenyl)-6-m...)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C)N(C)Cc2ccccn2)c1=O |r|
Show InChI InChI=1S/C29H30F2N4O3/c1-19(33(3)17-22-10-5-6-14-32-22)16-35-28(36)27(21-9-7-11-23(15-21)38-4)20(2)34(29(35)37)18-24-25(30)12-8-13-26(24)31/h5-15,19H,16-18H2,1-4H3/t19-/m1/s1
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5.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50161999
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F |r,wD:14.15,(17.08,-29.9,;15.75,-29.13,;15.75,-27.59,;17.08,-26.82,;18.41,-27.59,;19.74,-26.82,;19.74,-25.28,;18.4,-24.51,;17.07,-25.28,;15.73,-24.52,;14.42,-26.81,;14.42,-25.27,;13.09,-27.59,;11.75,-26.82,;10.42,-27.6,;10.43,-29.14,;9.09,-26.83,;9.09,-25.29,;7.76,-24.53,;6.42,-25.3,;6.43,-26.85,;7.77,-27.61,;13.09,-29.13,;11.76,-29.9,;14.42,-29.89,;14.42,-31.43,;15.75,-32.2,;17.07,-31.43,;15.73,-30.66,;18.41,-32.19,;18.41,-33.74,;17.08,-34.51,;15.74,-33.74,;14.41,-34.51,)|
Show InChI InChI=1S/C26H22F3N3O2/c1-16-24(18-10-5-6-11-20(18)27)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-21(28)12-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1
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6n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50116222
PNG
(2-(4-Butyrylamino-phenyl)-8-(2-fluoro-benzyl)-3-{[...)
Show SMILES CCCC(=O)Nc1ccc(cc1)-c1nc2n(Cc3ccccc3F)cc(C(=O)OC(CC)CC)c(=O)n2c1CN(C)CCc1ccccn1
Show InChI InChI=1S/C38H43FN6O4/c1-5-12-34(46)41-29-18-16-26(17-19-29)35-33(25-43(4)22-20-28-14-10-11-21-40-28)45-36(47)31(37(48)49-30(6-2)7-3)24-44(38(45)42-35)23-27-13-8-9-15-32(27)39/h8-11,13-19,21,24,30H,5-7,12,20,22-23,25H2,1-4H3,(H,41,46)
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7.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50149254
PNG
((S)-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyph...)
Show SMILES CN[C@@H](Cc1ccccc1)Cn1c(=O)c(c(C)n(Cc2c(F)cccc2F)c1=O)-c1cccc(OC)c1F |r,wU:2.1,(24.86,-2.08,;26.19,-1.31,;26.19,.23,;24.85,1,;24.85,2.54,;26.18,3.31,;26.18,4.85,;24.84,5.62,;23.5,4.83,;23.51,3.3,;27.52,1.01,;28.86,.24,;30.18,1.02,;30.18,2.56,;31.51,.24,;31.51,-1.3,;32.85,-2.07,;30.18,-2.06,;30.18,-3.6,;31.52,-4.37,;32.84,-3.6,;31.5,-2.83,;34.17,-4.36,;34.18,-5.91,;32.84,-6.68,;31.51,-5.91,;30.17,-6.68,;28.86,-1.3,;27.52,-2.07,;32.85,1.01,;34.17,.23,;35.51,.99,;35.52,2.53,;34.17,3.31,;34.17,4.85,;35.51,5.62,;32.84,2.54,;31.51,3.3,)|
Show InChI InChI=1S/C29H28F3N3O3/c1-18-26(21-11-7-14-25(38-3)27(21)32)28(36)35(16-20(33-2)15-19-9-5-4-6-10-19)29(37)34(18)17-22-23(30)12-8-13-24(22)31/h4-14,20,33H,15-17H2,1-3H3/t20-/m0/s1
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8.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168697
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2c(F)cccc2F)c1=O |r,wD:14.15,(31.35,-22.11,;30.02,-22.89,;30.02,-24.43,;31.37,-25.2,;31.37,-26.74,;30.04,-27.51,;28.71,-26.74,;28.7,-25.2,;27.36,-24.44,;27.38,-27.51,;26.05,-26.73,;26.05,-25.19,;24.72,-27.51,;23.38,-26.74,;22.05,-27.52,;22.05,-29.06,;20.72,-26.76,;20.72,-25.21,;19.38,-24.45,;18.05,-25.22,;18.06,-26.77,;19.39,-27.53,;24.72,-29.05,;23.39,-29.82,;26.06,-29.82,;26.06,-31.36,;27.4,-32.12,;28.72,-31.34,;27.38,-30.57,;30.06,-32.1,;30.07,-33.65,;28.74,-34.42,;27.4,-33.66,;26.07,-34.43,;27.38,-29.05,;28.71,-29.82,)|
Show InChI InChI=1S/C25H21F3N4O4/c1-36-21-12-6-11-20(22(21)28)32-24(34)30(13-16-17(26)9-5-10-18(16)27)23(33)31(25(32)35)14-19(29)15-7-3-2-4-8-15/h2-12,19H,13-14,29H2,1H3/t19-/m0/s1
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9n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261248
PNG
((R)-2-(2-fluoro-6-(trifluoromethyl)benzyl)-4-(2-am...)
Show SMILES COc1cccc(c1F)-c1nn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C26H21F5N4O3/c1-38-21-12-5-9-16(22(21)28)23-24(36)34(14-20(32)15-7-3-2-4-8-15)25(37)35(33-23)13-17-18(26(29,30)31)10-6-11-19(17)27/h2-12,20H,13-14,32H2,1H3/t20-/m0/s1
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13n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261240
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES Cc1c(C2=CC=C(Cl)C2=C)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F |r,t:3,5|
Show InChI InChI=1S/C26H22ClF2N3O2/c1-15-18(11-12-20(15)27)24-16(2)31(13-19-21(28)9-6-10-22(19)29)26(34)32(25(24)33)14-23(30)17-7-4-3-5-8-17/h3-12,23H,1,13-14,30H2,2H3/t23-/m0/s1
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14n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215223
PNG
(1-(2,6-difluorobenzyl)-6-(4-(methylthio)benzyl)-3-...)
Show SMILES CSc1ccc(CN2CCc3c(C2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1
Show InChI InChI=1S/C32H35F2N5O2S/c1-36(16-13-24-6-3-4-15-35-24)18-19-38-31(40)27-21-37(20-23-9-11-25(42-2)12-10-23)17-14-30(27)39(32(38)41)22-26-28(33)7-5-8-29(26)34/h3-12,15H,13-14,16-22H2,1-2H3
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15n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50132729
PNG
((R)-1-(2,6-difluorobenzyl)-5-(3-methoxyphenyl)-6-m...)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C)NCc2ccccn2)c1=O |r|
Show InChI InChI=1S/C28H28F2N4O3/c1-18(32-15-21-9-4-5-13-31-21)16-34-27(35)26(20-8-6-10-22(14-20)37-3)19(2)33(28(34)36)17-23-24(29)11-7-12-25(23)30/h4-14,18,32H,15-17H2,1-3H3/t18-/m1/s1
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15n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50162040
PNG
((R)-1-(2-fluorobenzyl)-3-(2-amino-2-phenylethyl)-5...)
Show SMILES Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1F |r,wD:14.15,(-.33,-43.25,;-1.67,-42.48,;-1.67,-40.94,;-.33,-40.17,;1,-40.94,;2.33,-40.17,;2.33,-38.63,;.98,-37.86,;-.34,-38.63,;-1.68,-37.87,;-3,-40.16,;-3,-38.62,;-4.32,-40.94,;-5.66,-40.17,;-6.99,-40.95,;-6.99,-42.49,;-8.32,-40.18,;-8.33,-38.64,;-9.66,-37.87,;-10.99,-38.65,;-10.98,-40.2,;-9.65,-40.96,;-4.32,-42.48,;-5.66,-43.25,;-3,-43.24,;-3,-44.78,;-1.66,-45.55,;-1.67,-47.09,;-.34,-47.86,;1,-47.09,;.99,-45.54,;-.34,-44.78,;-1.68,-44.01,)|
Show InChI InChI=1S/C26H23F2N3O2/c1-17-24(20-12-6-8-14-22(20)28)25(32)31(16-23(29)18-9-3-2-4-10-18)26(33)30(17)15-19-11-5-7-13-21(19)27/h2-14,23H,15-16,29H2,1H3/t23-/m0/s1
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19n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261182
PNG
(1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylpropyl)-...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(CC(C)(N)c2ccccc2)c1=O |(17.15,-7.98,;15.83,-8.78,;15.86,-10.31,;17.22,-11.06,;17.24,-12.6,;15.92,-13.39,;14.58,-12.64,;14.55,-11.11,;13.2,-10.37,;13.26,-13.43,;13.29,-14.98,;14.63,-15.73,;11.96,-15.77,;11.98,-17.31,;13.32,-18.06,;14.64,-17.27,;13.28,-16.52,;15.98,-18.01,;16,-19.56,;14.68,-20.35,;13.34,-19.59,;12.01,-20.38,;10.62,-15.02,;9.3,-15.8,;10.6,-13.47,;9.26,-12.72,;7.94,-13.5,;8.74,-14.82,;7.15,-12.18,;6.62,-14.3,;6.64,-15.84,;5.32,-16.63,;3.97,-15.87,;3.95,-14.34,;5.26,-13.54,;11.92,-12.69,;11.89,-11.15,)|
Show InChI InChI=1S/C28H26F3N3O3/c1-17-24(19-11-7-14-23(37-3)25(19)31)26(35)34(16-28(2,32)18-9-5-4-6-10-18)27(36)33(17)15-20-21(29)12-8-13-22(20)30/h4-14H,15-16,32H2,1-3H3
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23n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50128019
PNG
(1-(2,6-Difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-p...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c(c(C)n(Cc2c(F)cccc2F)c1=O)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C34H32F2N4O3/c1-24-32(25-14-16-28(17-15-25)43-27-10-4-3-5-11-27)33(41)39(22-21-38(2)20-18-26-9-6-7-19-37-26)34(42)40(24)23-29-30(35)12-8-13-31(29)36/h3-17,19H,18,20-23H2,1-2H3
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30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261239
PNG
(1-(2,6-difluorobenzyl)-6-fluoro-5-(3-methoxyphenyl...)
Show SMILES COc1cccc(c1)-c1c(F)n(Cc2c(F)cccc2F)c(=O)n(CCN(C)CCc2ccccn2)c1=O
Show InChI InChI=1S/C28H27F3N4O3/c1-33(14-12-20-8-3-4-13-32-20)15-16-34-27(36)25(19-7-5-9-21(17-19)38-2)26(31)35(28(34)37)18-22-23(29)10-6-11-24(22)30/h3-11,13,17H,12,14-16,18H2,1-2H3
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34n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50160239
PNG
((R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethy...)
Show SMILES COc1cccc(c1)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2c(F)cccc2F)c1=O |r|
Show InChI InChI=1S/C25H22F2N4O4/c1-35-18-10-5-9-17(13-18)31-24(33)29(14-19-20(26)11-6-12-21(19)27)23(32)30(25(31)34)15-22(28)16-7-3-2-4-8-16/h2-13,22H,14-15,28H2,1H3/t22-/m0/s1
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37n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261244
PNG
(6-((R)-2-amino-2-phenylethyl)-8-(2-fluoro-3-methox...)
Show SMILES COc1cccc(c1F)-c1c2SCC(c3ccccc3F)n2c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:26.29,(16.83,-7.23,;15.49,-8.01,;15.5,-9.55,;16.84,-10.32,;16.83,-11.86,;15.5,-12.63,;14.17,-11.85,;14.17,-10.32,;12.83,-9.55,;12.84,-12.62,;12.84,-14.16,;13.98,-15.19,;13.36,-16.59,;11.83,-16.43,;10.8,-17.57,;9.29,-17.25,;8.26,-18.4,;8.74,-19.86,;10.26,-20.18,;11.28,-19.03,;12.78,-19.34,;11.51,-14.93,;10.17,-14.16,;8.84,-14.92,;10.18,-12.62,;8.84,-11.85,;7.51,-12.62,;7.51,-14.16,;6.17,-11.86,;4.84,-12.63,;3.5,-11.86,;3.51,-10.31,;4.83,-9.54,;6.17,-10.31,;11.5,-11.84,;11.5,-10.3,)|
Show InChI InChI=1S/C27H23F2N3O3S/c1-35-22-13-7-11-18(24(22)29)23-25(33)31(14-20(30)16-8-3-2-4-9-16)27(34)32-21(15-36-26(23)32)17-10-5-6-12-19(17)28/h2-13,20-21H,14-15,30H2,1H3/t20-,21?/m0/s1
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40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261246
PNG
((S)-6-((R)-2-amino-2-phenylethyl)-8-(2-fluoropheny...)
Show SMILES N[C@@H](Cn1c(=O)c(c2SC[C@H](c3ccccc3)n2c1=O)-c1ccccc1F)c1ccccc1 |r,wD:1.0,10.10,(-6.59,-28.2,;-6.6,-26.66,;-5.26,-25.89,;-3.93,-26.65,;-2.6,-25.88,;-2.6,-24.34,;-1.27,-26.65,;-1.27,-28.19,;-.13,-29.21,;-.75,-30.61,;-2.27,-30.45,;-3.29,-31.59,;-4.8,-31.27,;-5.83,-32.42,;-5.35,-33.89,;-3.83,-34.2,;-2.81,-33.05,;-2.59,-28.96,;-3.93,-28.19,;-5.26,-28.97,;.06,-25.88,;1.39,-26.65,;2.73,-25.88,;2.72,-24.34,;1.38,-23.57,;.05,-24.35,;-1.29,-23.59,;-7.93,-25.9,;-7.93,-24.36,;-9.26,-23.59,;-10.6,-24.36,;-10.59,-25.91,;-9.25,-26.67,)|
Show InChI InChI=1S/C26H22FN3O2S/c27-20-14-8-7-13-19(20)23-24(31)29(15-21(28)17-9-3-1-4-10-17)26(32)30-22(16-33-25(23)30)18-11-5-2-6-12-18/h1-14,21-22H,15-16,28H2/t21-,22+/m0/s1
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110n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261208
PNG
((R)-6-(2,6-difluorobenzyl)-2-(2-amino-2-phenylethy...)
Show SMILES COc1cccc(c1)-n1c(=O)c(Cc2c(F)cccc2F)nn(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C25H22F2N4O3/c1-34-18-10-5-9-17(13-18)31-24(32)23(14-19-20(26)11-6-12-21(19)27)29-30(25(31)33)15-22(28)16-7-3-2-4-8-16/h2-13,22H,14-15,28H2,1H3/t22-/m0/s1
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110n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261207
PNG
(6-((R)-2-amino-2-phenylethyl)-3,8-bis(2-fluorophen...)
Show SMILES N[C@@H](Cn1c(=O)c(c2SCC(c3ccccc3F)n2c1=O)-c1ccccc1F)c1ccccc1 |r,wD:1.0,(22.56,.15,;22.55,1.69,;23.89,2.46,;25.22,1.7,;26.55,2.47,;26.55,4.01,;27.88,1.7,;27.88,.16,;29.02,-.86,;28.4,-2.26,;26.88,-2.1,;25.86,-3.24,;24.35,-2.92,;23.32,-4.07,;23.8,-5.54,;25.32,-5.85,;26.34,-4.7,;27.85,-5.01,;26.56,-.61,;25.22,.16,;23.89,-.62,;29.21,2.47,;30.54,1.7,;31.88,2.47,;31.88,4.01,;30.53,4.78,;29.2,4,;27.86,4.76,;21.22,2.45,;21.22,3.99,;19.89,4.76,;18.55,3.98,;18.56,2.44,;19.9,1.68,)|
Show InChI InChI=1S/C26H21F2N3O2S/c27-19-12-6-4-10-17(19)22-15-34-25-23(18-11-5-7-13-20(18)28)24(32)30(26(33)31(22)25)14-21(29)16-8-2-1-3-9-16/h1-13,21-22H,14-15,29H2/t21-,22?/m0/s1
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220n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261206
PNG
(6-((R)-2-amino-2-phenylethyl)-3,8-bis(2-fluorophen...)
Show SMILES N[C@@H](Cn1c(=O)c(c2OCC(c3ccccc3F)n2c1=O)-c1ccccc1F)c1ccccc1 |r,wD:1.0,(7.85,.67,;7.85,2.21,;9.18,2.98,;10.52,2.22,;11.85,3,;11.85,4.54,;13.18,2.22,;13.18,.68,;14.31,-.34,;13.7,-1.74,;12.18,-1.58,;11.16,-2.72,;9.65,-2.4,;8.62,-3.55,;9.1,-5.01,;10.62,-5.33,;11.64,-4.18,;13.15,-4.49,;11.86,-.09,;10.52,.68,;9.19,-.1,;14.51,2.99,;15.84,2.22,;17.17,2.99,;17.17,4.53,;15.83,5.3,;14.5,4.52,;13.16,5.29,;6.52,2.97,;6.52,4.51,;5.18,5.28,;3.85,4.51,;3.86,2.96,;5.19,2.2,)|
Show InChI InChI=1S/C26H21F2N3O3/c27-19-12-6-4-10-17(19)22-15-34-25-23(18-11-5-7-13-20(18)28)24(32)30(26(33)31(22)25)14-21(29)16-8-2-1-3-9-16/h1-13,21-22H,14-15,29H2/t21-,22?/m0/s1
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230n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50161508
PNG
(6-((R)-2-Amino-2-phenyl-ethyl)-8-(2-fluoro-phenyl)...)
Show SMILES N[C@@H](Cn1c(=O)c(c2SCC(c3ccccc3)n2c1=O)-c1ccccc1F)c1ccccc1 |r,wD:1.0,(-7.11,-15.38,;-7.12,-13.84,;-5.79,-13.07,;-4.45,-13.83,;-3.12,-13.06,;-3.12,-11.51,;-1.79,-13.83,;-1.79,-15.37,;-.66,-16.39,;-1.27,-17.79,;-2.79,-17.63,;-3.81,-18.77,;-5.32,-18.45,;-6.35,-19.6,;-5.87,-21.07,;-4.35,-21.38,;-3.33,-20.23,;-3.11,-16.14,;-4.45,-15.37,;-5.78,-16.15,;-.46,-13.06,;.87,-13.83,;2.2,-13.06,;2.2,-11.52,;.86,-10.75,;-.47,-11.53,;-1.81,-10.77,;-8.45,-13.08,;-8.45,-11.54,;-9.79,-10.77,;-11.12,-11.54,;-11.11,-13.09,;-9.78,-13.85,)|
Show InChI InChI=1S/C26H22FN3O2S/c27-20-14-8-7-13-19(20)23-24(31)29(15-21(28)17-9-3-1-4-10-17)26(32)30-22(16-33-25(23)30)18-11-5-2-6-12-18/h1-14,21-22H,15-16,28H2/t21-,22?/m0/s1
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230n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50132732
PNG
((S)-1-(2,6-difluorobenzyl)-5-(3-methoxyphenyl)-6-m...)
Show SMILES COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](C)N(C)CCc2ccccn2)c1=O |r|
Show InChI InChI=1S/C30H32F2N4O3/c1-20(34(3)16-14-23-10-5-6-15-33-23)18-36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/t20-/m0/s1
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470n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261247
PNG
((R)-6-(2,6-difluorobenzyl)-4-(2-amino-2-phenylethy...)
Show SMILES N[C@@H](Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2F)c1=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H19F3N4O2/c25-17-10-6-11-18(26)16(17)13-21-23(32)30(14-20(28)15-7-2-1-3-8-15)24(33)31(29-21)22-12-5-4-9-19(22)27/h1-12,20H,13-14,28H2/t20-/m0/s1
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580n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
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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3.00E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at rat GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50122654
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CONC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
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n/an/a 0.100n/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50067485
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
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n/an/a 0.200n/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50213665
PNG
((S)-1-(3-(1-(4-(1H-tetrazol-5-yl)phenethylamino)pr...)
Show SMILES C[C@H](CNCCc1ccc(cc1)-c1nnn[nH]1)c1c2CN(CCc2[nH]c1-c1cc(C)cc(C)c1)C(=O)Cc1c(F)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C36H37F4N7O/c1-21-15-22(2)17-26(16-21)34-33(23(3)19-41-13-11-24-7-9-25(10-8-24)35-43-45-46-44-35)28-20-47(14-12-31(28)42-34)32(48)18-27-29(36(38,39)40)5-4-6-30(27)37/h4-10,15-17,23,41-42H,11-14,18-20H2,1-3H3,(H,43,44,45,46)/t23-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at rat GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Macaca mulatta)
BDBM50122654
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CONC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
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n/an/a 0.600n/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at monkey GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50098391
PNG
((S)-4-(2-(azetidin-2-yl)ethoxy)-7-chloro-2-oxo-N-(...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCN2)c2cc(C(=O)Nc3ccncn3)c(Cl)cc2[nH]c1=O |r|
Show InChI InChI=1S/C28H28ClN5O3/c1-15-10-18(11-16(2)17(15)3)25-26(37-9-6-19-4-8-31-19)21-12-20(22(29)13-23(21)33-28(25)36)27(35)34-24-5-7-30-14-32-24/h5,7,10-14,19,31H,4,6,8-9H2,1-3H3,(H,33,36)(H,30,32,34,35)/t19-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Activity at human GnRH receptor by inositol phosphate functional assay


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50213665
PNG
((S)-1-(3-(1-(4-(1H-tetrazol-5-yl)phenethylamino)pr...)
Show SMILES C[C@H](CNCCc1ccc(cc1)-c1nnn[nH]1)c1c2CN(CCc2[nH]c1-c1cc(C)cc(C)c1)C(=O)Cc1c(F)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C36H37F4N7O/c1-21-15-22(2)17-26(16-21)34-33(23(3)19-41-13-11-24-7-9-25(10-8-24)35-43-45-46-44-35)28-20-47(14-12-31(28)42-34)32(48)18-27-29(36(38,39)40)5-4-6-30(27)37/h4-10,15-17,23,41-42H,11-14,18-20H2,1-3H3,(H,43,44,45,46)/t23-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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n/an/a 1.60n/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor by competition binding assay


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
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