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BDBM50133856 1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-6-(4-nitro-phenyl)-3-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione::1-(2,6-difluorobenzyl)-5-((methyl(2-(pyridin-2-yl)ethyl)amino)methyl)-6-(4-nitrophenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione::CHEMBL333518

SMILES: CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=XPNXWVWCCJFVPE-UHFFFAOYSA-N

Data: 1 KI  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 15 hits for monomerid = 50133856   
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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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0.600n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 2.65E+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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 110n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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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 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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 52n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 200n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 400n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 4.50E+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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 3.60E+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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 40n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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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 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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 450n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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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 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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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n/an/a 58n/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))
BDBM50133856
PNG
(1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl...)
Show SMILES CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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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