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BDBM50196040 1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-benzylurea::CHEMBL385175

SMILES: CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1

InChI Key: InChIKey=POAHYXZXLSZBDG-UHFFFAOYSA-N

Data: 14 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50196040   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 600n/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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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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 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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 900n/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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 30n/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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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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 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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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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 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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 70n/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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 70n/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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 1.20E+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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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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 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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 20n/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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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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 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))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 6.00E+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
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50196040
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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n/an/a 190n/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