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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Gonadotropin releasing hormone 1 (GnRHR1)' and Ligand = 'BDBM50133841'   
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))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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180n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a 600n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR D302A mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR L300A mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR Y284L mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR F309L mutant expressed in COS-7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133841
PNG
(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)met...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C34H26F2N4O4S/c1-37(19-22-9-4-2-5-10-22)20-27-30-32(41)39(24-11-6-3-7-12-24)34(42)38(21-26-28(35)13-8-14-29(26)36)33(30)45-31(27)23-15-17-25(18-16-23)40(43)44/h2-18H,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [His5, D-Tyr6]GnRH from GnRHR H306E mutant expressed in COS7 cells


J Med Chem 49: 6170-6 (2006)


Article DOI: 10.1021/jm060580w
BindingDB Entry DOI: 10.7270/Q20V8CFN
More data for this
Ligand-Target Pair