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Compile Data Set for Download or QSAR

Found 785 hits with Last Name = 'maeda' and Initial = 't'   
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
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 0.574n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P5 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 0.626n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Rattus norvegicus)		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 0.772n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from rat S1P1 receptor after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 29n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P4 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Beta-1,4-galactosyltransferase 1


(Homo sapiens (Human))		BDBM50324492
PNG
(CHEMBL1214871)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](COCCOCCOCCOCc3ccc4ccccc4c3)[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C32H44N2O20P2/c35-24-7-8-34(32(41)33-24)30-28(39)26(37)23(51-30)18-50-55(42,43)54-56(44,45)53-31-29(40)27(38)25(36)22(52-31)17-49-14-12-47-10-9-46-11-13-48-16-19-5-6-20-3-1-2-4-21(20)15-19/h1-8,15,22-23,25-31,36-40H,9-14,16-18H2,(H,42,43)(H,44,45)(H,33,35,41)/t22-,23-,25+,26-,27+,28-,29-,30-,31-/m1/s1
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 1.86E+3n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human Beta-1,4-galactosyltransferase 1

J Med Chem 53: 5607-19 (2010)


Article DOI: 10.1021/jm100612r
BindingDB Entry DOI: 10.7270/Q2WS8TFD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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>5.45E+3n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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>5.63E+3n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50447747
PNG
(CHEMBL3113272)
Show SMILES Fc1ccc(F)c(c1)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-13-3-4-15(21)14(12-13)16-5-7-22-18(24-16)27-8-10-28(11-9-27)19(29)25-17-2-1-6-23-26-17/h1-7,12H,8-11H2,(H,25,26,29)
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n/an/a 0.0250n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189733
PNG
(CHEMBL379629 | ethyl 3-(N-benzyl-N-methylaminometh...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)NC)cc1
Show InChI InChI=1S/C34H32F2N4O4S/c1-4-44-33(42)26-20-40(19-24-27(35)11-8-12-28(24)36)32-29(30(26)41)25(18-39(3)17-21-9-6-5-7-10-21)31(45-32)22-13-15-23(16-14-22)38-34(43)37-2/h5-16,20H,4,17-19H2,1-3H3,(H2,37,38,43)
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n/an/a 0.0600n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189704
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)C(C)C)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C35H34F2N4O3S/c1-21(2)31(42)27-20-41(19-25-28(36)11-8-12-29(25)37)34-30(32(27)43)26(18-40(4)17-22-9-6-5-7-10-22)33(45-34)23-13-15-24(16-14-23)39-35(44)38-3/h5-16,20-21H,17-19H2,1-4H3,(H2,38,39,44)
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n/an/a 0.0700n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of LHRH-stimulated arachidonic acid release in CHO cells expressing human LHRH receptor

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189716
PNG
(CHEMBL210294 | ethyl 3-(N-benzyl-N-methylaminometh...)
Show SMILES CCOC(=O)c1cn(Cc2ccccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)NC)cc1
Show InChI InChI=1S/C34H33FN4O4S/c1-4-43-33(41)27-21-39(19-24-12-8-9-13-28(24)35)32-29(30(27)40)26(20-38(3)18-22-10-6-5-7-11-22)31(44-32)23-14-16-25(17-15-23)37-34(42)36-2/h5-17,21H,4,18-20H2,1-3H3,(H2,36,37,42)
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n/an/a 0.0700n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50447748
PNG
(CHEMBL3113271)
Show SMILES Fc1cccc(c1F)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-14-4-1-3-13(17(14)21)15-6-8-22-18(24-15)27-9-11-28(12-10-27)19(29)25-16-5-2-7-23-26-16/h1-8H,9-12H2,(H,25,26,29)
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n/an/a 0.0720n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50447745
PNG
(CHEMBL3113274)
Show SMILES Fc1cc(F)cc(c1)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-14-10-13(11-15(21)12-14)16-3-5-22-18(24-16)27-6-8-28(9-7-27)19(29)25-17-2-1-4-23-26-17/h1-5,10-12H,6-9H2,(H,25,26,29)
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n/an/a 0.0800n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189703
PNG
(CHEMBL208812 | N-(4-(7-(2,6-difluorobenzyl)-5-benz...)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C40H35F2N3O3S/c1-25(2)39(48)43-29-19-17-28(18-20-29)38-31(22-44(3)21-26-11-6-4-7-12-26)35-37(47)32(36(46)27-13-8-5-9-14-27)24-45(40(35)49-38)23-30-33(41)15-10-16-34(30)42/h4-20,24-25H,21-23H2,1-3H3,(H,43,48)
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189701
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CCC(O)C(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)C(C)C)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-5-31(43)36(46)40-25-16-14-24(15-17-25)35-27(19-41(4)18-23-10-7-6-8-11-23)32-34(45)28(33(44)22(2)3)21-42(37(32)47-35)20-26-29(38)12-9-13-30(26)39/h6-17,21-22,31,43H,5,18-20H2,1-4H3,(H,40,46)
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189730
PNG
(CHEMBL210709 | ethyl 3-(N-benzyl-N-methylaminometh...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)CC)cc1
Show InChI InChI=1S/C35H33F2N3O4S/c1-4-30(41)38-24-16-14-23(15-17-24)33-26(19-39(3)18-22-10-7-6-8-11-22)31-32(42)27(35(43)44-5-2)21-40(34(31)45-33)20-25-28(36)12-9-13-29(25)37/h6-17,21H,4-5,18-20H2,1-3H3,(H,38,41)
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189701
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CCC(O)C(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)C(C)C)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-5-31(43)36(46)40-25-16-14-24(15-17-25)35-27(19-41(4)18-23-10-7-6-8-11-23)32-34(45)28(33(44)22(2)3)21-42(37(32)47-35)20-26-29(38)12-9-13-30(26)39/h6-17,21-22,31,43H,5,18-20H2,1-4H3,(H,40,46)
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of LHRH-stimulated arachidonic acid release in CHO cells expressing human LHRH receptor

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189704
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)C(C)C)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C35H34F2N4O3S/c1-21(2)31(42)27-20-41(19-25-28(36)11-8-12-29(25)37)34-30(32(27)43)26(18-40(4)17-22-9-6-5-7-10-22)33(45-34)23-13-15-24(16-14-23)39-35(44)38-3/h5-16,20-21H,17-19H2,1-4H3,(H2,38,39,44)
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50447747
PNG
(CHEMBL3113272)
Show SMILES Fc1ccc(F)c(c1)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-13-3-4-15(21)14(12-13)16-5-7-22-18(24-16)27-8-10-28(11-9-27)19(29)25-17-2-1-6-23-26-17/h1-7,12H,8-11H2,(H,25,26,29)
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189720
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)(C)O)cc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-22(2)32(43)28-21-42(20-26-29(38)12-9-13-30(26)39)35-31(33(28)44)27(19-41(5)18-23-10-7-6-8-11-23)34(47-35)24-14-16-25(17-15-24)40-36(45)37(3,4)46/h6-17,21-22,46H,18-20H2,1-5H3,(H,40,45)
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50067485
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50067485
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189704
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)C(C)C)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C35H34F2N4O3S/c1-21(2)31(42)27-20-41(19-25-28(36)11-8-12-29(25)37)34-30(32(27)43)26(18-40(4)17-22-9-6-5-7-10-22)33(45-34)23-13-15-24(16-14-23)39-35(44)38-3/h5-16,20-21H,17-19H2,1-4H3,(H2,38,39,44)
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to monkey recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189723
PNG
(CHEMBL540109 | ethyl 3-(N-benzyl-N-methylaminometh...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C36H35F2N3O4S/c1-5-45-36(44)28-21-41(20-26-29(37)12-9-13-30(26)38)35-31(32(28)42)27(19-40(4)18-23-10-7-6-8-11-23)33(46-35)24-14-16-25(17-15-24)39-34(43)22(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,43)
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189727
PNG
(CHEMBL211503 | N-(4-(7-(2,6-difluorobenzyl)-3-((be...)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)C(C)C)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C37H37F2N3O3S/c1-22(2)33(43)29-21-42(20-27-30(38)12-9-13-31(27)39)37-32(34(29)44)28(19-41(5)18-24-10-7-6-8-11-24)35(46-37)25-14-16-26(17-15-25)40-36(45)23(3)4/h6-17,21-23H,18-20H2,1-5H3,(H,40,45)
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189707
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)CO)cc1
Show InChI InChI=1S/C35H33F2N3O4S/c1-21(2)32(43)27-19-40(18-25-28(36)10-7-11-29(25)37)35-31(33(27)44)26(17-39(3)16-22-8-5-4-6-9-22)34(45-35)23-12-14-24(15-13-23)38-30(42)20-41/h4-15,19,21,41H,16-18,20H2,1-3H3,(H,38,42)
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50447746
PNG
(CHEMBL3113273)
Show SMILES Fc1ccc(cc1F)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-14-4-3-13(12-15(14)21)16-5-7-22-18(24-16)27-8-10-28(11-9-27)19(29)25-17-2-1-6-23-26-17/h1-7,12H,8-11H2,(H,25,26,29)
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
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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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))		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50447745
PNG
(CHEMBL3113274)
Show SMILES Fc1cc(F)cc(c1)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-14-10-13(11-15(21)12-14)16-3-5-22-18(24-16)27-6-8-28(9-7-27)19(29)25-17-2-1-4-23-26-17/h1-5,10-12H,6-9H2,(H,25,26,29)
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50383116
PNG
(CHEMBL2031736)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)-c2ccc(Cl)cc2)ccc2cc(CN3CCCC3)cnc12
Show InChI InChI=1S/C28H26ClN3O/c1-19-26(13-10-24-16-20(17-30-27(19)24)18-32-14-2-3-15-32)31-28(33)23-6-4-21(5-7-23)22-8-11-25(29)12-9-22/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,31,33)
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n/an/a 0.360n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting

J Med Chem 55: 2353-66 (2012)


Article DOI: 10.1021/jm201596h
BindingDB Entry DOI: 10.7270/Q2GH9JZQ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189712
PNG
(CHEMBL379198 | ethyl 3-(N-benzyl-N-methylaminometh...)
Show SMILES CCOC(=O)c1cn(Cc2ccccc2)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)CC)cc1
Show InChI InChI=1S/C35H35N3O4S/c1-4-30(39)36-27-18-16-26(17-19-27)33-28(22-37(3)20-24-12-8-6-9-13-24)31-32(40)29(35(41)42-5-2)23-38(34(31)43-33)21-25-14-10-7-11-15-25/h6-19,23H,4-5,20-22H2,1-3H3,(H,36,39)
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
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))		BDBM50189736
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CC(C)C(O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C37H39F2N3O3S/c1-22(2)33(43)29-21-42(20-27-30(38)12-9-13-31(27)39)37-32(34(29)44)28(19-41(5)18-24-10-7-6-8-11-24)35(46-37)25-14-16-26(17-15-25)40-36(45)23(3)4/h6-17,21-23,33,43H,18-20H2,1-5H3,(H,40,45)
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n/an/a 0.400n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189713
PNG
(3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobe...)
Show SMILES CCC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C36H35F2N3O3S/c1-5-31(42)27-21-41(20-26-29(37)12-9-13-30(26)38)36-32(33(27)43)28(19-40(4)18-23-10-7-6-8-11-23)34(45-36)24-14-16-25(17-15-24)39-35(44)22(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,44)
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n/an/a 0.400n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50447749
PNG
(CHEMBL3113270)
Show SMILES Fc1ccc(c(F)c1)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-13-3-4-14(15(21)12-13)16-5-7-22-18(24-16)27-8-10-28(11-9-27)19(29)25-17-2-1-6-23-26-17/h1-7,12H,8-11H2,(H,25,26,29)
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n/an/a 0.430n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to rat anterior pituitary LHRH receptor

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
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


(Rattus norvegicus)		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane ...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50383114
PNG
(CHEMBL2031734)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)C(=O)Nc1ccc2cc(CN3CCCC3)cnc2c1C
Show InChI InChI=1S/C29H29N3O2/c1-20-27(14-11-25-17-21(18-30-28(20)25)19-32-15-3-4-16-32)31-29(33)24-7-5-22(6-8-24)23-9-12-26(34-2)13-10-23/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,31,33)
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n/an/a 0.530n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting

J Med Chem 55: 2353-66 (2012)


Article DOI: 10.1021/jm201596h
BindingDB Entry DOI: 10.7270/Q2GH9JZQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50351324
PNG
(CHEMBL1818901)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)C(=O)Nc1ccc2C=C(CN3CCCC3)CCc2c1 |t:22|
Show InChI InChI=1S/C28H27FN2O/c29-26-12-9-22(10-13-26)21-5-7-23(8-6-21)28(32)30-27-14-11-24-17-20(3-4-25(24)18-27)19-31-15-1-2-16-31/h5-14,17-18H,1-4,15-16,19H2,(H,30,32)
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n/an/a 0.530n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 1 hr by scintillation counting

J Med Chem 55: 2353-66 (2012)


Article DOI: 10.1021/jm201596h
BindingDB Entry DOI: 10.7270/Q2GH9JZQ
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50383112
PNG
(CHEMBL2029372)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)-c2ccc(F)cc2)ccc2cc(CN3CCCC3)cnc12
Show InChI InChI=1S/C28H26FN3O/c1-19-26(13-10-24-16-20(17-30-27(19)24)18-32-14-2-3-15-32)31-28(33)23-6-4-21(5-7-23)22-8-11-25(29)12-9-22/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,31,33)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting

J Med Chem 55: 2353-66 (2012)


Article DOI: 10.1021/jm201596h
BindingDB Entry DOI: 10.7270/Q2GH9JZQ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50189740
PNG
(CHEMBL210888 | ethyl 7-benzyl-3-((benzyl(methyl)am...)
Show SMILES CCOC(=O)c1cn(Cc2ccccc2)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C36H37N3O4S/c1-5-43-36(42)30-23-39(21-26-14-10-7-11-15-26)35-31(32(30)40)29(22-38(4)20-25-12-8-6-9-13-25)33(44-35)27-16-18-28(19-17-27)37-34(41)24(2)3/h6-19,23-24H,5,20-22H2,1-4H3,(H,37,41)
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n/an/a 0.600n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50067485
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
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n/an/a 0.600n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of LHRH-stimulated arachidonic acid release in CHO cells expressing human LHRH receptor

J Med Chem 49: 3809-25 (2006)


Article DOI: 10.1021/jm0512894
BindingDB Entry DOI: 10.7270/Q2VQ33G8
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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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
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50447746
PNG
(CHEMBL3113273)
Show SMILES Fc1ccc(cc1F)-c1ccnc(n1)N1CCN(CC1)C(=O)Nc1cccnn1
Show InChI InChI=1S/C19H17F2N7O/c20-14-4-3-13(12-15(14)21)16-5-7-22-18(24-16)27-8-10-28(11-9-27)19(29)25-17-2-1-6-23-26-17/h1-7,12H,8-11H2,(H,25,26,29)
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n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay

Bioorg Med Chem 22: 1468-78 (2014)


Article DOI: 10.1016/j.bmc.2013.12.023
BindingDB Entry DOI: 10.7270/Q20C4X77
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50383096
PNG
(CHEMBL2031716)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)Nc1ccc2cc(CN3CCCC3)cnc2c1
Show InChI InChI=1S/C27H24ClN3O/c28-24-10-7-21(8-11-24)20-3-5-22(6-4-20)27(32)30-25-12-9-23-15-19(17-29-26(23)16-25)18-31-13-1-2-14-31/h3-12,15-17H,1-2,13-14,18H2,(H,30,32)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting

J Med Chem 55: 2353-66 (2012)


Article DOI: 10.1021/jm201596h
BindingDB Entry DOI: 10.7270/Q2GH9JZQ
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50383091
PNG
(CHEMBL2031573)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)C(=O)Nc1ccc2cc(CN3CCCC3)ccc2c1
Show InChI InChI=1S/C28H25FN2O/c29-26-12-9-22(10-13-26)21-5-7-23(8-6-21)28(32)30-27-14-11-24-17-20(3-4-25(24)18-27)19-31-15-1-2-16-31/h3-14,17-18H,1-2,15-16,19H2,(H,30,32)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting

J Med Chem 55: 2353-66 (2012)


Article DOI: 10.1021/jm201596h
BindingDB Entry DOI: 10.7270/Q2GH9JZQ
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor the membrane fra...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
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