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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 = 'BDBM50133849'   
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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
KEGG

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4.10n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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n/an/a 29n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
KEGG

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n/an/a 31n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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n/an/a 52n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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n/an/a 160n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
KEGG

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n/an/a 210n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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n/an/a 230n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
KEGG

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n/an/a 240n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
KEGG

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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 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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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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 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
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
KEGG

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n/an/a 1.70E+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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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n/an/a 2.00E+3n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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n/an/a 2.30E+3n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
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n/an/a 2.40E+3n/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))
BDBM50133849
PNG
(CHEMBL332355 | N-(4-(1-(2,6-difluorobenzyl)-5-((be...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(C)=O)cc1)Cc1ccccc1
Show InChI InChI=1S/C36H30F2N4O3S/c1-23(43)39-26-18-16-25(17-19-26)33-29(21-40(2)20-24-10-5-3-6-11-24)32-34(44)42(27-12-7-4-8-13-27)36(45)41(35(32)46-33)22-28-30(37)14-9-15-31(28)38/h3-19H,20-22H2,1-2H3,(H,39,43)
KEGG

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n/an/a 4.40E+3n/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