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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 = 'BDBM50133840'   
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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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36n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 210n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 370n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 390n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 390n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 500n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 530n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 710n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 950n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 1.50E+3n/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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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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 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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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n/an/a 4.00E+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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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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))
BDBM50133840
PNG
(1-(2,6-difluorobenzyl)-6-(4-aminophenyl)-5-((benzy...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(N)cc1)Cc1ccccc1
Show InChI InChI=1S/C34H28F2N4O2S/c1-38(19-22-9-4-2-5-10-22)20-27-30-32(41)40(25-11-6-3-7-12-25)34(42)39(21-26-28(35)13-8-14-29(26)36)33(30)43-31(27)23-15-17-24(37)18-16-23/h2-18H,19-21,37H2,1H3
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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