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BDBM50133848 1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino)-methyl]-6-(4-nitro-phenyl)-3-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione::1-(2,6-difluorobenzyl)-5-((methyl(phenethyl)amino)methyl)-6-(4-nitrophenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione::CHEMBL120260

SMILES: CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=OQYQGAZMILYSTF-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 = 50133848   
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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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170n/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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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n/an/a 3.30E+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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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n/an/a 5.00E+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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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n/an/a 1.30E+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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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 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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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 [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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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n/an/a 7.10E+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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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 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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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))
BDBM50133848
PNG
(1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino...)
Show SMILES CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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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 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