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Compile Data Set for Download or QSAR

Found 2904 hits with Last Name = 'regan' and Initial = 'c'   
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))
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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0.600n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272662
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:22.23,(32.43,-44.71,;31.09,-43.94,;31.09,-42.4,;32.42,-41.63,;33.75,-42.41,;35.09,-41.65,;35.1,-40.11,;33.75,-39.33,;33.75,-37.79,;35.09,-37.02,;35.09,-35.48,;36.42,-34.71,;36.42,-33.17,;37.75,-32.4,;39.09,-33.17,;37.75,-30.86,;32.42,-40.1,;31.09,-39.33,;29.76,-41.62,;29.76,-40.08,;28.44,-42.4,;27.1,-41.63,;25.77,-42.4,;25.77,-43.94,;24.43,-41.64,;24.44,-40.1,;23.1,-39.33,;21.77,-40.11,;21.78,-41.66,;23.11,-42.42,;28.44,-43.94,;27.1,-44.71,;29.76,-44.7,;29.76,-46.24,;28.98,-47.57,;29.81,-48.85,;31.35,-48.77,;29.12,-50.22,;27.57,-50.3,;26.74,-49.01,;27.44,-47.64,;26.61,-46.34,;25.79,-45.04,;25.31,-47.17,;27.91,-45.51,)|
Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-7-14-26(29(21)34)45-16-6-5-15-27(41)42)30(43)40(18-25(38)20-9-3-2-4-10-20)31(44)39(19)17-22-23(32(35,36)37)12-8-13-24(22)33/h2-4,7-14,25H,5-6,15-18,38H2,1H3,(H,41,42)/t25-/m0/s1
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272658
PNG
((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50260759
PNG
((R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5...)
Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272662
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:22.23,(32.43,-44.71,;31.09,-43.94,;31.09,-42.4,;32.42,-41.63,;33.75,-42.41,;35.09,-41.65,;35.1,-40.11,;33.75,-39.33,;33.75,-37.79,;35.09,-37.02,;35.09,-35.48,;36.42,-34.71,;36.42,-33.17,;37.75,-32.4,;39.09,-33.17,;37.75,-30.86,;32.42,-40.1,;31.09,-39.33,;29.76,-41.62,;29.76,-40.08,;28.44,-42.4,;27.1,-41.63,;25.77,-42.4,;25.77,-43.94,;24.43,-41.64,;24.44,-40.1,;23.1,-39.33,;21.77,-40.11,;21.78,-41.66,;23.11,-42.42,;28.44,-43.94,;27.1,-44.71,;29.76,-44.7,;29.76,-46.24,;28.98,-47.57,;29.81,-48.85,;31.35,-48.77,;29.12,-50.22,;27.57,-50.3,;26.74,-49.01,;27.44,-47.64,;26.61,-46.34,;25.79,-45.04,;25.31,-47.17,;27.91,-45.51,)|
Show InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-7-14-26(29(21)34)45-16-6-5-15-27(41)42)30(43)40(18-25(38)20-9-3-2-4-10-20)31(44)39(19)17-22-23(32(35,36)37)12-8-13-24(22)33/h2-4,7-14,25H,5-6,15-18,38H2,1H3,(H,41,42)/t25-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272666
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6...)
Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(29.55,-7.07,;30.88,-6.3,;30.88,-4.76,;32.21,-3.99,;33.55,-4.75,;34.87,-3.97,;34.87,-2.43,;36.2,-4.75,;36.2,-6.29,;37.54,-7.06,;34.87,-7.05,;34.87,-8.59,;34.09,-9.92,;34.92,-11.21,;36.46,-11.13,;34.23,-12.58,;32.68,-12.66,;31.85,-11.36,;32.55,-9.99,;31.72,-8.7,;30.9,-7.39,;30.42,-9.52,;33.02,-7.87,;33.55,-6.29,;32.21,-7.06,;37.53,-3.99,;38.86,-4.77,;40.2,-4,;40.21,-2.46,;38.86,-1.69,;38.86,-.15,;40.2,.62,;40.2,2.16,;41.53,2.93,;41.53,4.47,;42.86,5.25,;44.2,4.48,;42.86,6.79,;37.53,-2.46,;36.2,-1.69,;29.54,-3.99,;29.55,-2.46,;28.21,-1.69,;26.88,-2.46,;26.89,-4.01,;28.22,-4.77,)|
Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-6-16-28(42)43)31(44)41(19-26(39-2)21-10-4-3-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h3-5,8-15,26,39H,6-7,16-19H2,1-2H3,(H,42,43)/t26-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272661
PNG
((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:23.24,(33.36,-44.3,;32.03,-43.53,;32.03,-41.99,;33.36,-41.23,;34.69,-42.01,;36.02,-41.24,;36.03,-39.7,;34.69,-38.93,;34.69,-37.39,;36.02,-36.62,;36.02,-35.08,;37.35,-34.31,;37.35,-32.77,;38.68,-31.99,;38.68,-30.45,;40.02,-29.68,;37.35,-29.68,;33.36,-39.7,;32.02,-38.93,;30.7,-41.21,;30.7,-39.67,;29.37,-41.99,;28.03,-41.23,;26.7,-42,;26.71,-43.54,;25.37,-41.23,;25.37,-39.7,;24.03,-38.93,;22.7,-39.7,;22.71,-41.25,;24.05,-42.01,;29.37,-43.53,;28.04,-44.3,;30.7,-44.29,;30.7,-45.83,;29.91,-47.16,;30.75,-48.45,;32.28,-48.37,;30.05,-49.82,;28.5,-49.9,;27.67,-48.6,;28.37,-47.23,;27.54,-45.94,;26.72,-44.63,;26.24,-46.76,;28.84,-45.11,)|
Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272661
PNG
((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:23.24,(33.36,-44.3,;32.03,-43.53,;32.03,-41.99,;33.36,-41.23,;34.69,-42.01,;36.02,-41.24,;36.03,-39.7,;34.69,-38.93,;34.69,-37.39,;36.02,-36.62,;36.02,-35.08,;37.35,-34.31,;37.35,-32.77,;38.68,-31.99,;38.68,-30.45,;40.02,-29.68,;37.35,-29.68,;33.36,-39.7,;32.02,-38.93,;30.7,-41.21,;30.7,-39.67,;29.37,-41.99,;28.03,-41.23,;26.7,-42,;26.71,-43.54,;25.37,-41.23,;25.37,-39.7,;24.03,-38.93,;22.7,-39.7,;22.71,-41.25,;24.05,-42.01,;29.37,-43.53,;28.04,-44.3,;30.7,-44.29,;30.7,-45.83,;29.91,-47.16,;30.75,-48.45,;32.28,-48.37,;30.05,-49.82,;28.5,-49.9,;27.67,-48.6,;28.37,-47.23,;27.54,-45.94,;26.72,-44.63,;26.24,-46.76,;28.84,-45.11,)|
Show InChI InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(30(22)35)46-17-7-3-6-16-28(42)43)31(44)41(19-26(39)21-10-4-2-5-11-21)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h2,4-5,8-15,26H,3,6-7,16-19,39H2,1H3,(H,42,43)/t26-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168694
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-bromo-6-fluoro...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2c(F)cccc2Br)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-3.31,-3.93,;-4.64,-3.16,;-4.64,-1.61,;-3.31,-.84,;-1.96,-1.61,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;6.04,-7.75,;7.12,-6.66,;7.37,-8.52,;7.38,-10.06,;6.05,-10.83,;4.71,-10.08,;3.38,-10.85,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C25H21BrF2N4O4/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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2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272658
PNG
((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C33H33F4N3O5/c1-21-30(23-12-8-13-24(18-23)45-17-7-3-6-16-29(41)42)31(43)40(20-28(38)22-10-4-2-5-11-22)32(44)39(21)19-25-26(33(35,36)37)14-9-15-27(25)34/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20,38H2,1H3,(H,41,42)/t28-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168462
PNG
(2-(2,4-Dichloro-phenyl)-4-methyl-6-(1-propyl-butyl...)
Show SMILES CCCC(CCC)N1CCc2nn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
Show InChI InChI=1S/C22H26Cl2N4/c1-4-6-16(7-5-2)27-11-10-18-21-20(27)12-14(3)25-22(21)28(26-18)19-9-8-15(23)13-17(19)24/h8-9,12-13,16H,4-7,10-11H2,1-3H3
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2.90n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168700
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-fluoro-3-metho...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2c(F)cccc2C(F)(F)F)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-1.96,-1.61,;-3.31,-.84,;-4.64,-1.61,;-4.64,-3.16,;-3.31,-3.93,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;6.04,-7.75,;7.12,-6.66,;7.37,-8.52,;7.38,-10.06,;6.05,-10.83,;4.71,-10.08,;3.38,-10.85,;2.04,-10.06,;3.37,-12.39,;2.29,-11.93,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C26H21F5N4O4/c1-39-21-12-6-11-20(22(21)28)35-24(37)33(13-16-17(26(29,30)31)9-5-10-18(16)27)23(36)34(25(35)38)14-19(32)15-7-3-2-4-8-15/h2-12,19H,13-14,32H2,1H3/t19-/m0/s1
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3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50074501
PNG
(Butyl-ethyl-[2,5,6-trimethyl-7-(2,4,6-trimethyl-ph...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(c(C)c(C)c12)-c1c(C)cc(C)cc1C |(4.9,1.82,;3.57,2.56,;2.24,1.79,;.91,2.55,;-.44,1.78,;-1.76,2.55,;-3.1,1.78,;-.42,.25,;-1.75,-.52,;-1.75,-2.06,;-3.08,-2.83,;-.42,-2.83,;.91,-2.06,;2.38,-2.54,;3.31,-1.29,;4.85,-1.29,;2.38,-.03,;2.86,1.43,;.91,-.52,;2.86,-4.02,;4.37,-4.33,;5.39,-3.17,;4.85,-5.78,;3.82,-6.93,;4.31,-8.4,;2.32,-6.61,;1.84,-5.14,;.33,-4.82,)|
Show InChI InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
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3.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168475
PNG
(1-(2-Chloro-4-methyl-phenyl)-7-methyl-5-(1-propyl-...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(C)cc3Cl)c3nc(C)cc1c23
Show InChI InChI=1S/C24H30ClN3/c1-5-7-19(8-6-2)27-12-11-18-15-28(21-10-9-16(3)13-20(21)25)24-23(18)22(27)14-17(4)26-24/h9-10,13-15,19H,5-8,11-12H2,1-4H3
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3.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272659
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C32H31F4N3O5/c1-20-29(22-11-7-12-23(17-22)44-16-6-5-15-28(40)41)30(42)39(19-27(37)21-9-3-2-4-10-21)31(43)38(20)18-24-25(32(34,35)36)13-8-14-26(24)33/h2-4,7-14,17,27H,5-6,15-16,18-19,37H2,1H3,(H,40,41)/t27-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168466
PNG
(1-(2,4-Dichloro-phenyl)-7-methyl-5-(1-propyl-butyl...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
Show InChI InChI=1S/C23H27Cl2N3/c1-4-6-18(7-5-2)27-11-10-16-14-28(20-9-8-17(24)13-19(20)25)23-22(16)21(27)12-15(3)26-23/h8-9,12-14,18H,4-7,10-11H2,1-3H3
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4.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272663
PNG
((R)-4-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:21.22,(33.83,-41.56,;32.49,-40.79,;32.49,-39.25,;33.82,-38.48,;35.15,-39.26,;36.49,-38.5,;36.5,-36.96,;35.15,-36.18,;35.15,-34.64,;36.49,-33.87,;36.49,-32.33,;37.82,-31.56,;37.82,-30.02,;39.15,-29.25,;36.49,-29.25,;33.82,-36.95,;32.49,-36.18,;31.16,-38.47,;31.16,-36.93,;29.84,-39.25,;28.5,-38.48,;27.17,-39.25,;27.17,-40.79,;25.83,-38.49,;25.84,-36.95,;24.5,-36.18,;23.17,-36.96,;23.18,-38.51,;24.51,-39.27,;29.84,-40.79,;28.5,-41.56,;31.16,-41.55,;31.16,-43.09,;30.38,-44.42,;31.21,-45.7,;32.75,-45.62,;30.52,-47.07,;28.97,-47.15,;28.14,-45.86,;28.84,-44.49,;28.01,-43.19,;27.19,-41.89,;26.71,-44.02,;29.31,-42.36,)|
Show InChI InChI=1S/C31H28F5N3O5/c1-18-27(20-10-5-13-25(28(20)33)44-15-7-14-26(40)41)29(42)39(17-24(37)19-8-3-2-4-9-19)30(43)38(18)16-21-22(31(34,35)36)11-6-12-23(21)32/h2-6,8-13,24H,7,14-17,37H2,1H3,(H,40,41)/t24-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168722
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-chloro-6-fluor...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2c(F)cccc2Cl)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-3.31,-3.93,;-4.64,-3.16,;-4.64,-1.61,;-3.31,-.84,;-1.96,-1.61,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;6.04,-7.75,;7.12,-6.66,;7.37,-8.52,;7.38,-10.06,;6.05,-10.83,;4.71,-10.08,;3.38,-10.85,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C25H21ClF2N4O4/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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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168463
PNG
(1-(2,6-Dimethoxy-pyridin-3-yl)-7-methyl-5-(1-propy...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(OC)nc3OC)c3nc(C)cc1c23
Show InChI InChI=1S/C24H32N4O2/c1-6-8-18(9-7-2)27-13-12-17-15-28(23-22(17)20(27)14-16(3)25-23)19-10-11-21(29-4)26-24(19)30-5/h10-11,14-15,18H,6-9,12-13H2,1-5H3
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5.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168474
PNG
(5-(1-Ethyl-propyl)-7-methyl-1-(2-methyl-4-trifluor...)
Show SMILES CCC(CC)N1CCc2cn(-c3ccc(OC(F)(F)F)cc3C)c3nc(C)cc1c23
Show InChI InChI=1S/C23H26F3N3O/c1-5-17(6-2)28-10-9-16-13-29(22-21(16)20(28)12-15(4)27-22)19-8-7-18(11-14(19)3)30-23(24,25)26/h7-8,11-13,17H,5-6,9-10H2,1-4H3
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6n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168464
PNG
(1-(4-Methoxy-2-methyl-phenyl)-7-methyl-5-(1-propyl...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(OC)cc3C)c3nc(C)cc1c23
Show InChI InChI=1S/C25H33N3O/c1-6-8-20(9-7-2)27-13-12-19-16-28(22-11-10-21(29-5)14-17(22)3)25-24(19)23(27)15-18(4)26-25/h10-11,14-16,20H,6-9,12-13H2,1-5H3
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6.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168473
PNG
(3-Chloro-4-[7-methyl-5-(1-propyl-butyl)-4,5-dihydr...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(cc3Cl)C#N)c3nc(C)cc1c23
Show InChI InChI=1S/C24H27ClN4/c1-4-6-19(7-5-2)28-11-10-18-15-29(21-9-8-17(14-26)13-20(21)25)24-23(18)22(28)12-16(3)27-24/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3
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7.20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272660
PNG
((R)-4-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCCC(O)=O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C31H29F4N3O5/c1-19-28(21-10-5-11-22(16-21)43-15-7-14-27(39)40)29(41)38(18-26(36)20-8-3-2-4-9-20)30(42)37(19)17-23-24(31(33,34)35)12-6-13-25(23)32/h2-6,8-13,16,26H,7,14-15,17-18,36H2,1H3,(H,39,40)/t26-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50116105
PNG
(3-(6-(dimethylamino)-4-methylpyridin-3-yl)-2,5-dim...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(c(C)nn12)-c1cnc(cc1C)N(C)C |(-1.91,-13.39,;-3.24,-14.16,;-4.58,-13.4,;-5.91,-14.18,;-7.24,-13.41,;-8.57,-14.19,;-9.91,-13.42,;-5.9,-15.72,;-7.22,-16.49,;-7.23,-18.03,;-8.56,-18.8,;-5.9,-18.8,;-4.55,-18.03,;-3.07,-18.5,;-2.16,-17.24,;-.62,-17.23,;-3.09,-15.99,;-4.56,-16.48,;-2.58,-19.96,;-3.61,-21.11,;-3.13,-22.57,;-1.62,-22.88,;-.59,-21.72,;-1.08,-20.27,;-.06,-19.11,;-1.13,-24.34,;.38,-24.65,;-2.15,-25.5,)|
Show InChI InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3
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7.80n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
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
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272672
PNG
((R)-2-(2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...)
Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCOCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(11.14,-32.73,;12.47,-31.95,;12.47,-30.41,;13.8,-29.64,;15.14,-30.4,;16.46,-29.63,;16.46,-28.09,;17.79,-30.4,;17.79,-31.94,;19.13,-32.72,;16.46,-32.71,;16.46,-34.25,;15.68,-35.58,;16.51,-36.86,;18.05,-36.78,;15.82,-38.23,;14.27,-38.31,;13.44,-37.01,;14.14,-35.64,;13.31,-34.35,;12.49,-33.04,;12.01,-35.17,;14.61,-33.52,;15.14,-31.94,;13.8,-32.72,;19.12,-29.64,;20.45,-30.42,;21.79,-29.65,;21.8,-28.11,;20.45,-27.34,;20.45,-25.8,;21.79,-25.03,;21.79,-23.49,;23.12,-22.72,;23.12,-21.18,;24.45,-20.41,;25.79,-21.17,;24.45,-18.86,;19.12,-28.11,;17.79,-27.34,;11.13,-29.65,;11.14,-28.11,;9.8,-27.34,;8.47,-28.11,;8.48,-29.66,;9.81,-30.42,)|
Show InChI InChI=1S/C32H30F5N3O6/c1-19-28(21-10-6-13-26(29(21)34)46-15-14-45-18-27(41)42)30(43)40(17-25(38-2)20-8-4-3-5-9-20)31(44)39(19)16-22-23(32(35,36)37)11-7-12-24(22)33/h3-13,25,38H,14-18H2,1-2H3,(H,41,42)/t25-/m0/s1
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9.30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272664
PNG
((R)-3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES Cc1c(-c2cccc(OCCC(O)=O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F |r,wD:20.21,(1.09,-6.13,;-.24,-5.36,;-.24,-3.82,;1.09,-3.06,;2.42,-3.83,;3.75,-3.07,;3.76,-1.53,;2.42,-.75,;2.42,.79,;3.75,1.56,;3.75,3.1,;5.08,3.87,;6.42,3.1,;5.09,5.41,;1.09,-1.52,;-.25,-.75,;-1.57,-3.04,;-1.57,-1.5,;-2.9,-3.82,;-4.24,-3.05,;-5.57,-3.83,;-5.56,-5.37,;-6.9,-3.06,;-6.9,-1.52,;-8.24,-.76,;-9.57,-1.53,;-9.56,-3.08,;-8.22,-3.84,;-2.9,-5.36,;-4.23,-6.13,;-1.57,-6.12,;-1.57,-7.66,;-2.36,-8.99,;-1.52,-10.27,;.01,-10.19,;-2.22,-11.64,;-3.77,-11.72,;-4.6,-10.43,;-3.9,-9.06,;-4.73,-7.76,;-5.55,-6.46,;-6.03,-8.59,;-3.43,-6.94,)|
Show InChI InChI=1S/C30H26F5N3O5/c1-17-26(19-9-5-12-24(27(19)32)43-14-13-25(39)40)28(41)38(16-23(36)18-7-3-2-4-8-18)29(42)37(17)15-20-21(30(33,34)35)10-6-11-22(20)31/h2-12,23H,13-16,36H2,1H3,(H,39,40)/t23-/m0/s1
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10.1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168701
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-fluoro-benzyl)...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-1.96,-1.61,;-3.31,-.84,;-4.64,-1.61,;-4.64,-3.16,;-3.31,-3.93,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;4.71,-10.08,;6.05,-10.83,;7.38,-10.06,;7.37,-8.52,;6.04,-7.75,;7.12,-6.66,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C25H22F2N4O4/c1-35-21-13-7-12-20(22(21)27)31-24(33)29(14-17-10-5-6-11-18(17)26)23(32)30(25(31)34)15-19(28)16-8-3-2-4-9-16/h2-13,19H,14-15,28H2,1H3/t19-/m0/s1
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11n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168695
PNG
(2-[3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-fluoro-3-me...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2ccccc2C#N)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-3.31,-3.93,;-4.64,-3.16,;-4.64,-1.61,;-3.31,-.84,;-1.96,-1.61,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;4.71,-10.08,;6.05,-10.83,;7.38,-10.06,;7.37,-8.52,;6.04,-7.75,;7.12,-6.66,;8.22,-5.56,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C26H22FN5O4/c1-36-22-13-7-12-21(23(22)27)32-25(34)30(15-19-11-6-5-10-18(19)14-28)24(33)31(26(32)35)16-20(29)17-8-3-2-4-9-17/h2-13,20H,15-16,29H2,1H3/t20-/m0/s1
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13n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168477
PNG
(1-(2-Chloro-4-methanesulfonyl-phenyl)-7-methyl-5-(...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(cc3Cl)S(C)(=O)=O)c3nc(C)cc1c23
Show InChI InChI=1S/C24H30ClN3O2S/c1-5-7-18(8-6-2)27-12-11-17-15-28(24-23(17)22(27)13-16(3)26-24)21-10-9-19(14-20(21)25)31(4,29)30/h9-10,13-15,18H,5-8,11-12H2,1-4H3
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13n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168465
PNG
(5-Chloro-2-[7-methyl-5-(1-propyl-butyl)-4,5-dihydr...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
Show InChI InChI=1S/C24H27ClN4/c1-4-6-20(7-5-2)28-11-10-17-15-29(21-9-8-19(25)13-18(21)14-26)24-23(17)22(28)12-16(3)27-24/h8-9,12-13,15,20H,4-7,10-11H2,1-3H3
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13n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272667
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES CN(C)[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r,wD:3.2,(-6.99,-28.14,;-5.66,-27.37,;-5.67,-28.91,;-5.66,-25.83,;-4.33,-25.06,;-2.99,-25.82,;-1.67,-25.04,;-1.67,-23.5,;-.34,-25.82,;-.34,-27.36,;1,-28.13,;-1.67,-28.12,;-1.67,-29.66,;-.96,-31.03,;.57,-31.01,;1.32,-29.67,;1.35,-32.33,;.6,-33.68,;-.95,-33.7,;-1.73,-32.37,;-3.27,-32.38,;-4.81,-32.38,;-3.26,-33.92,;-3.27,-30.84,;-2.99,-27.36,;-4.33,-28.13,;.99,-25.06,;2.32,-25.84,;3.66,-25.07,;3.67,-23.53,;2.32,-22.76,;2.32,-21.22,;3.66,-20.45,;3.66,-18.91,;4.99,-18.14,;4.99,-16.6,;6.32,-15.82,;7.66,-16.59,;6.32,-14.28,;.99,-23.53,;-.34,-22.76,;-7,-25.06,;-6.99,-23.53,;-8.33,-22.76,;-9.66,-23.53,;-9.65,-25.08,;-8.32,-25.84,)|
Show InChI InChI=1S/C34H34F5N3O5/c1-21-30(23-13-9-16-28(31(23)36)47-18-8-7-17-29(43)44)32(45)42(20-27(40(2)3)22-11-5-4-6-12-22)33(46)41(21)19-24-25(34(37,38)39)14-10-15-26(24)35/h4-6,9-16,27H,7-8,17-20H2,1-3H3,(H,43,44)/t27-/m0/s1
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15n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168469
PNG
(1-(4-Chloro-2,6-dimethyl-phenyl)-5-(1-methoxymethy...)
Show SMILES CCC(COC)N1CCc2cn(-c3c(C)cc(Cl)cc3C)c3nc(C)cc1c23 |(-5.96,4.44,;-4.63,3.66,;-4.63,2.12,;-5.96,1.37,;-7.29,2.14,;-8.62,1.37,;-3.28,1.34,;-1.95,2.11,;-.62,1.34,;-.62,-.21,;.54,-1.24,;-.49,-2.99,;.05,-4.44,;1.56,-4.68,;2.53,-3.5,;2.11,-6.11,;1.13,-7.32,;1.66,-8.75,;-.39,-7.07,;-.93,-5.62,;-2.45,-5.37,;-1.95,-2.53,;-3.28,-3.29,;-4.61,-2.53,;-5.96,-3.31,;-4.61,-.98,;-3.28,-.21,;-1.95,-.98,)|
Show InChI InChI=1S/C23H28ClN3O/c1-6-19(13-28-5)26-8-7-17-12-27(22-14(2)9-18(24)10-15(22)3)23-21(17)20(26)11-16(4)25-23/h9-12,19H,6-8,13H2,1-5H3
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16n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168703
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-fluoro-3-metho...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2ccccc2OC(F)(F)F)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-1.96,-1.61,;-3.31,-.84,;-4.64,-1.61,;-4.64,-3.16,;-3.31,-3.93,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;4.71,-10.08,;6.05,-10.83,;7.38,-10.06,;7.37,-8.52,;6.04,-7.75,;7.12,-6.66,;8.62,-7.05,;9.69,-5.95,;9.03,-8.52,;10.16,-7.03,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C26H22F4N4O5/c1-38-21-13-7-11-19(22(21)27)34-24(36)32(14-17-10-5-6-12-20(17)39-26(28,29)30)23(35)33(25(34)37)15-18(31)16-8-3-2-4-9-16/h2-13,18H,14-15,31H2,1H3/t18-/m0/s1
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18n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168705
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-chloro-benzyl)...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2ccccc2Cl)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-1.96,-1.61,;-3.31,-.84,;-4.64,-1.61,;-4.64,-3.16,;-3.31,-3.93,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;4.71,-10.08,;6.05,-10.83,;7.38,-10.06,;7.37,-8.52,;6.04,-7.75,;7.12,-6.66,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C25H22ClFN4O4/c1-35-21-13-7-12-20(22(21)27)31-24(33)29(14-17-10-5-6-11-18(17)26)23(32)30(25(31)34)15-19(28)16-8-3-2-4-9-16/h2-13,19H,14-15,28H2,1H3/t19-/m0/s1
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20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168698
PNG
(1-[2-Amino-2-(2-fluoro-phenyl)-ethyl]-3-(2,6-diflu...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(CC(N)c2ccccc2F)c(=O)n(Cc2c(F)cccc2F)c1=O |(8.06,2.56,;6.73,1.79,;6.73,.25,;8.07,-.52,;8.07,-2.08,;6.73,-2.85,;5.4,-2.08,;5.4,-.54,;4.07,.23,;4.07,-2.85,;2.74,-2.08,;2.74,-.54,;1.4,-2.85,;.07,-2.08,;-1.28,-2.83,;-1.28,-4.37,;-2.61,-2.06,;-3.92,-2.85,;-5.25,-2.08,;-5.27,-.54,;-3.92,.23,;-2.59,-.54,;-1.25,.23,;1.4,-4.39,;.07,-5.16,;2.74,-5.16,;2.73,-6.7,;4.07,-7.47,;5.39,-6.7,;4.04,-5.93,;6.72,-7.45,;6.73,-9.01,;5.39,-9.78,;4.06,-9.01,;2.71,-9.76,;4.07,-4.39,;5.4,-5.16,)|
Show InChI InChI=1S/C25H20F4N4O4/c1-37-21-11-5-10-20(22(21)29)33-24(35)31(12-15-17(27)8-4-9-18(15)28)23(34)32(25(33)36)13-19(30)14-6-2-3-7-16(14)26/h2-11,19H,12-13,30H2,1H3
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20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168715
PNG
(1-((S)-3-Amino-3-phenyl-propyl)-3-(2,6-difluoro-be...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(CC[C@H](N)c2ccccc2)c(=O)n(Cc2c(F)cccc2F)c1=O |wD:15.16,(10.27,2.14,;8.94,1.37,;8.94,-.17,;10.29,-.94,;10.29,-2.48,;8.94,-3.25,;7.61,-2.48,;7.61,-.94,;6.28,-.17,;6.28,-3.25,;4.95,-2.48,;4.95,-.94,;3.62,-3.25,;2.27,-4.02,;.94,-3.23,;-.39,-4,;-.41,-5.54,;-1.72,-3.2,;-3.05,-3.97,;-4.38,-3.2,;-4.36,-1.66,;-3.03,-.89,;-1.7,-1.66,;3.62,-4.79,;2.29,-5.56,;4.95,-5.56,;4.95,-7.1,;6.28,-7.87,;6.28,-9.41,;4.93,-10.18,;7.61,-10.18,;8.94,-9.41,;8.94,-7.87,;7.61,-7.1,;6.26,-6.33,;6.28,-4.79,;7.61,-5.56,)|
Show InChI InChI=1S/C26H23F3N4O4/c1-37-22-12-6-11-21(23(22)29)33-25(35)31(14-13-20(30)16-7-3-2-4-8-16)24(34)32(26(33)36)15-17-18(27)9-5-10-19(17)28/h2-12,20H,13-15,30H2,1H3/t20-/m0/s1
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24n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168694
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-bromo-6-fluoro...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2c(F)cccc2Br)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-3.31,-3.93,;-4.64,-3.16,;-4.64,-1.61,;-3.31,-.84,;-1.96,-1.61,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;6.04,-7.75,;7.12,-6.66,;7.37,-8.52,;7.38,-10.06,;6.05,-10.83,;4.71,-10.08,;3.38,-10.85,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C25H21BrF2N4O4/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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24n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition constant against monkey GnRH receptor


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272668
PNG
((R)-2-(2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl...)
Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCNCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(12.22,-28.79,;13.55,-28.02,;13.55,-26.48,;14.88,-25.7,;16.22,-26.47,;17.55,-25.69,;17.55,-24.15,;18.87,-26.47,;18.87,-28.01,;20.21,-28.78,;17.55,-28.77,;17.55,-30.31,;16.76,-31.64,;17.59,-32.92,;19.13,-32.84,;16.9,-34.29,;15.35,-34.37,;14.52,-33.08,;15.22,-31.71,;14.39,-30.41,;13.57,-29.11,;13.09,-31.24,;15.69,-29.59,;16.22,-28.01,;14.88,-28.78,;20.2,-25.71,;21.54,-26.48,;22.87,-25.72,;22.88,-24.18,;21.54,-23.4,;21.53,-21.86,;22.87,-21.09,;22.87,-19.55,;24.2,-18.78,;24.2,-17.24,;25.53,-16.47,;26.87,-17.24,;25.54,-14.93,;20.21,-24.17,;18.87,-23.4,;12.21,-25.71,;12.22,-24.17,;10.88,-23.41,;9.55,-24.18,;9.56,-25.73,;10.89,-26.49,)|
Show InChI InChI=1S/C32H31F5N4O5/c1-19-28(21-10-6-13-26(29(21)34)46-15-14-39-16-27(42)43)30(44)41(18-25(38-2)20-8-4-3-5-9-20)31(45)40(19)17-22-23(32(35,36)37)11-7-12-24(22)33/h3-13,25,38-39H,14-18H2,1-2H3,(H,42,43)/t25-/m0/s1
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27n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168709
PNG
(1-(3-Amino-3-thiophen-2-yl-propyl)-3-(2,6-difluoro...)
Show SMILES COc1cccc(c1)-n1c(=O)n(CCC(N)c2cccs2)c(=O)n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C24H22F2N4O4S/c1-34-16-6-2-5-15(13-16)30-23(32)28(11-10-20(27)21-9-4-12-35-21)22(31)29(24(30)33)14-17-18(25)7-3-8-19(17)26/h2-9,12-13,20H,10-11,14,27H2,1H3
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27n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168719
PNG
(1-(3-Amino-2-phenyl-propyl)-3-(2,6-difluoro-benzyl...)
Show SMILES COc1cccc(c1)-n1c(=O)n(CC(CN)c2ccccc2)c(=O)n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C26H24F2N4O4/c1-36-20-10-5-9-19(13-20)32-25(34)30(15-18(14-29)17-7-3-2-4-8-17)24(33)31(26(32)35)16-21-22(27)11-6-12-23(21)28/h2-13,18H,14-16,29H2,1H3
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28n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272674
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6...)
Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCC(C)(C)CC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(12.04,-31.6,;13.37,-30.82,;13.37,-29.28,;14.7,-28.51,;16.04,-29.28,;17.37,-28.5,;17.37,-26.96,;18.7,-29.28,;18.7,-30.82,;20.03,-31.59,;17.37,-31.58,;17.37,-33.12,;16.58,-34.45,;17.42,-35.73,;18.95,-35.65,;16.72,-37.1,;15.17,-37.18,;14.34,-35.88,;15.04,-34.52,;14.21,-33.22,;13.39,-31.92,;12.91,-34.05,;15.51,-32.39,;16.04,-30.82,;14.71,-31.59,;20.03,-28.51,;21.36,-29.29,;22.69,-28.53,;22.7,-26.98,;21.36,-26.21,;21.36,-24.67,;22.69,-23.9,;22.69,-22.36,;24.02,-21.59,;24.8,-22.92,;23.24,-20.26,;25.35,-20.81,;26.69,-21.56,;26.71,-23.1,;28.02,-20.78,;20.03,-26.98,;18.69,-26.21,;12.03,-28.52,;12.04,-26.98,;10.7,-26.21,;9.37,-26.99,;9.38,-28.54,;10.71,-29.29,)|
Show InChI InChI=1S/C35H36F5N3O5/c1-21-30(23-12-8-15-28(31(23)37)48-17-16-34(2,3)18-29(44)45)32(46)43(20-27(41-4)22-10-6-5-7-11-22)33(47)42(21)19-24-25(35(38,39)40)13-9-14-26(24)36/h5-15,27,41H,16-20H2,1-4H3,(H,44,45)/t27-/m0/s1
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29n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168714
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-fluoro-3-metho...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2ccccc2C)c1=O |wD:14.15,(9.48,1.54,;8.14,.75,;8.14,-.8,;9.5,-1.57,;9.5,-3.11,;8.17,-3.88,;6.84,-3.11,;6.83,-1.57,;5.48,-.8,;5.5,-3.89,;4.16,-3.12,;4.16,-1.57,;2.83,-3.89,;1.48,-3.12,;.15,-3.89,;-.62,-5.22,;-1.18,-3.12,;-1.18,-1.57,;-2.53,-.8,;-3.86,-1.57,;-3.86,-3.12,;-2.53,-3.89,;2.83,-5.43,;1.5,-6.2,;4.17,-6.2,;4.17,-7.75,;5.5,-8.52,;5.5,-10.06,;6.84,-10.83,;8.17,-10.05,;8.17,-8.5,;6.84,-7.72,;7.93,-6.64,;5.5,-5.43,;6.84,-6.2,)|
Show InChI InChI=1S/C26H25FN4O4/c1-17-9-6-7-12-19(17)15-29-24(32)30(16-20(28)18-10-4-3-5-11-18)26(34)31(25(29)33)21-13-8-14-22(35-2)23(21)27/h3-14,20H,15-16,28H2,1-2H3/t20-/m0/s1
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29n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50168478
PNG
(7-Methyl-5-(1-propyl-butyl)-1-p-tolyl-1,3,4,5-tetr...)
Show SMILES CCCC(CCC)N1CCc2cn(-c3ccc(C)cc3)c3nc(C)cc1c23
Show InChI InChI=1S/C24H31N3/c1-5-7-20(8-6-2)26-14-13-19-16-27(21-11-9-17(3)10-12-21)24-23(19)22(26)15-18(4)25-24/h9-12,15-16,20H,5-8,13-14H2,1-4H3
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30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells


J Med Chem 48: 4100-10 (2005)


Article DOI: 10.1021/jm050070m
BindingDB Entry DOI: 10.7270/Q2ZK5HGJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50260757
PNG
((R)-methyl 4-(2-(3-(2-fluoro-6-(trifluoromethyl)be...)
Show SMILES COC(=O)CCCN[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OC)c1F)c1ccccc1 |r|
Show InChI InChI=1S/C32H30F5N3O5/c1-44-27-14-6-11-21(29(27)34)22-17-39(18-23-24(32(35,36)37)12-7-13-25(23)33)31(43)40(30(22)42)19-26(20-9-4-3-5-10-20)38-16-8-15-28(41)45-2/h3-7,9-14,17,26,38H,8,15-16,18-19H2,1-2H3/t26-/m0/s1
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32n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272657
PNG
((R)-6-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCCC(O)=O)c1F)c1ccccc1 |r|
Show InChI InChI=1S/C32H30F5N3O5/c33-25-13-8-12-24(32(35,36)37)23(25)18-39-17-22(30(43)40(31(39)44)19-26(38)20-9-3-1-4-10-20)21-11-7-14-27(29(21)34)45-16-6-2-5-15-28(41)42/h1,3-4,7-14,17,26H,2,5-6,15-16,18-19,38H2,(H,41,42)/t26-/m0/s1
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33n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272656
PNG
((R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3...)
Show SMILES N[C@@H](Cn1c(=O)c(cn(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r|
Show InChI InChI=1S/C31H28F5N3O5/c32-24-12-7-11-23(31(34,35)36)22(24)17-38-16-21(20-10-6-13-26(28(20)33)44-15-5-4-14-27(40)41)29(42)39(30(38)43)18-25(37)19-8-2-1-3-9-19/h1-3,6-13,16,25H,4-5,14-15,17-18,37H2,(H,40,41)/t25-/m0/s1
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34n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50272671
PNG
((R)-2-((3-(3-(1-(2-fluoro-6-(trifluoromethyl)benzy...)
Show SMILES CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCN(C)CC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(13.5,-50.05,;14.83,-49.28,;14.82,-47.74,;16.16,-46.97,;17.49,-47.73,;18.82,-46.95,;18.82,-45.41,;20.15,-47.73,;20.15,-49.27,;21.48,-50.04,;18.82,-50.03,;18.82,-51.57,;18.04,-52.9,;18.87,-54.19,;20.41,-54.11,;18.17,-55.56,;16.63,-55.64,;15.79,-54.34,;16.5,-52.97,;15.67,-51.68,;14.84,-50.37,;14.37,-52.5,;16.97,-50.85,;17.49,-49.27,;16.16,-50.04,;21.48,-46.97,;22.81,-47.75,;24.15,-46.98,;24.15,-45.44,;22.81,-44.67,;22.81,-43.13,;24.14,-42.36,;24.14,-40.82,;25.48,-40.05,;25.47,-38.51,;24.14,-37.74,;26.81,-37.73,;28.14,-38.5,;28.14,-40.05,;29.48,-37.74,;21.48,-45.44,;20.15,-44.67,;13.49,-46.97,;13.49,-45.44,;12.16,-44.67,;10.82,-45.44,;10.83,-46.99,;12.17,-47.75,)|
Show InChI InChI=1S/C34H35F5N4O5/c1-21-30(23-12-7-15-28(31(23)36)48-17-9-16-41(3)20-29(44)45)32(46)43(19-27(40-2)22-10-5-4-6-11-22)33(47)42(21)18-24-25(34(37,38)39)13-8-14-26(24)35/h4-8,10-15,27,40H,9,16-20H2,1-3H3,(H,44,45)/t27-/m0/s1
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35n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells


Bioorg Med Chem Lett 18: 4503-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.059
BindingDB Entry DOI: 10.7270/Q2QR4WZJ
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50168712
PNG
(1-((R)-2-Amino-2-phenyl-ethyl)-3-(2,6-dichloro-ben...)
Show SMILES COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2c(Cl)cccc2Cl)c1=O |wD:14.15,(8.68,1.49,;7.35,.72,;7.36,-.82,;8.7,-1.59,;8.7,-3.13,;7.37,-3.9,;6.04,-3.13,;6.03,-1.61,;4.7,-.85,;4.71,-3.92,;3.37,-3.15,;3.37,-1.61,;2.04,-3.92,;.71,-3.15,;-.62,-3.93,;-1.4,-5.26,;-1.96,-3.16,;-3.31,-3.93,;-4.64,-3.16,;-4.64,-1.61,;-3.31,-.84,;-1.96,-1.61,;2.04,-5.46,;.71,-6.23,;3.38,-6.23,;3.38,-7.77,;4.72,-8.54,;6.04,-7.75,;7.12,-6.66,;7.37,-8.52,;7.38,-10.06,;6.05,-10.83,;4.71,-10.08,;3.38,-10.85,;4.71,-5.46,;6.05,-6.21,)|
Show InChI InChI=1S/C25H21Cl2FN4O4/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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36n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
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
In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HE...


Bioorg Med Chem Lett 15: 3685-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.038
BindingDB Entry DOI: 10.7270/Q2DZ07TN
More data for this
Ligand-Target Pair
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