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PubMed code 12127507

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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 receptor


(Homo sapiens (Human))		BDBM50115988
PNG
(3-[(Benzyl-methyl-amino)-methyl]-8-(2,6-difluoro-b...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OC(C)C)c(=O)n2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C35H36F2N6O4/c1-5-38-34(46)39-25-16-14-24(15-17-25)31-30(21-41(4)18-23-10-7-6-8-11-23)43-32(44)27(33(45)47-22(2)3)20-42(35(43)40-31)19-26-28(36)12-9-13-29(26)37/h6-17,20,22H,5,18-19,21H2,1-4H3,(H2,38,39,46)
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n/an/a 0.300n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115989
PNG
(3-[(Benzyl-methyl-amino)-methyl]-8-(2,6-difluoro-b...)
Show SMILES CONC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OC(C)C)c(=O)n2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C34H34F2N6O5/c1-21(2)47-32(44)26-19-41(18-25-27(35)11-8-12-28(25)36)34-38-30(23-13-15-24(16-14-23)37-33(45)39-46-4)29(42(34)31(26)43)20-40(3)17-22-9-6-5-7-10-22/h5-16,19,21H,17-18,20H2,1-4H3,(H2,37,39,45)
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n/an/a 0.400n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115998
PNG
(3-[(Benzyl-methyl-amino)-methyl]-8-(2,6-difluoro-b...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C34H34F2N6O4/c1-4-37-33(45)38-24-16-14-23(15-17-24)30-29(21-40(3)18-22-10-7-6-8-11-22)42-31(43)26(32(44)46-5-2)20-41(34(42)39-30)19-25-27(35)12-9-13-28(25)36/h6-17,20H,4-5,18-19,21H2,1-3H3,(H2,37,38,45)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115995
PNG
(3-[(Benzyl-methyl-amino)-methyl]-8-(2,6-difluoro-b...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)NOC)cc1
Show InChI InChI=1S/C33H32F2N6O5/c1-4-46-31(43)25-19-40(18-24-26(34)11-8-12-27(24)35)33-37-29(22-13-15-23(16-14-22)36-32(44)38-45-3)28(41(33)30(25)42)20-39(2)17-21-9-6-5-7-10-21/h5-16,19H,4,17-18,20H2,1-3H3,(H2,36,38,44)
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n/an/a 0.700n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115991
PNG
(2-(4-Acryloylamino-phenyl)-3-[(benzyl-methyl-amino...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)C=C)cc1
Show InChI InChI=1S/C34H31F2N5O4/c1-4-30(42)37-24-16-14-23(15-17-24)31-29(21-39(3)18-22-10-7-6-8-11-22)41-32(43)26(33(44)45-5-2)20-40(34(41)38-31)19-25-27(35)12-9-13-28(25)36/h4,6-17,20H,1,5,18-19,21H2,2-3H3,(H,37,42)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115994
PNG
(3-[(Benzyl-methyl-amino)-methyl]-8-(2,6-difluoro-b...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)c2ccoc2)cc1
Show InChI InChI=1S/C36H31F2N5O5/c1-3-48-35(46)28-20-42(19-27-29(37)10-7-11-30(27)38)36-40-32(24-12-14-26(15-13-24)39-33(44)25-16-17-47-22-25)31(43(36)34(28)45)21-41(2)18-23-8-5-4-6-9-23/h4-17,20,22H,3,18-19,21H2,1-2H3,(H,39,44)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115992
PNG
(3-[(Benzyl-methyl-amino)-methyl]-2-[4-(cyclopropan...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C35H33F2N5O4/c1-3-46-34(45)27-20-41(19-26-28(36)10-7-11-29(26)37)35-39-31(23-14-16-25(17-15-23)38-32(43)24-12-13-24)30(42(35)33(27)44)21-40(2)18-22-8-5-4-6-9-22/h4-11,14-17,20,24H,3,12-13,18-19,21H2,1-2H3,(H,38,43)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115996
PNG
(3-[(Benzyl-methyl-amino)-methyl]-8-(2,6-difluoro-b...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)c2ccsc2)cc1
Show InChI InChI=1S/C36H31F2N5O4S/c1-3-47-35(46)28-20-42(19-27-29(37)10-7-11-30(27)38)36-40-32(24-12-14-26(15-13-24)39-33(44)25-16-17-48-22-25)31(43(36)34(28)45)21-41(2)18-23-8-5-4-6-9-23/h4-17,20,22H,3,18-19,21H2,1-2H3,(H,39,44)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115997
PNG
(3-[(Benzyl-methyl-amino)-methyl]-8-(2,6-difluoro-b...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)CC)cc1
Show InChI InChI=1S/C34H33F2N5O4/c1-4-30(42)37-24-16-14-23(15-17-24)31-29(21-39(3)18-22-10-7-6-8-11-22)41-32(43)26(33(44)45-5-2)20-40(34(41)38-31)19-25-27(35)12-9-13-28(25)36/h6-17,20H,4-5,18-19,21H2,1-3H3,(H,37,42)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115993
PNG
(2-(4-Benzoylamino-phenyl)-3-[(benzyl-methyl-amino)...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C38H33F2N5O4/c1-3-49-37(48)30-23-44(22-29-31(39)15-10-16-32(29)40)38-42-34(26-17-19-28(20-18-26)41-35(46)27-13-8-5-9-14-27)33(45(38)36(30)47)24-43(2)21-25-11-6-4-7-12-25/h4-20,23H,3,21-22,24H2,1-2H3,(H,41,46)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50115990
PNG
(3-[(Benzyl-methyl-amino)-methyl]-2-(4-butyrylamino...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C35H35F2N5O4/c1-5-46-34(45)27-20-41(19-26-28(36)12-9-13-29(26)37)35-39-31(24-14-16-25(17-15-24)38-32(43)22(2)3)30(42(35)33(27)44)21-40(4)18-23-10-7-6-8-11-23/h6-17,20,22H,5,18-19,21H2,1-4H3,(H,38,43)
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n/an/a 30n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of specific [125I]-leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 12: 2073-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FJ2G32
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%