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Compile Data Set for Download or QSAR

Found 196 hits with Last Name = 'shirasaki' and Initial = 'm'   
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
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339725
PNG
((5R)-N-[1-Ethyl-1-(4-ethylphenyl)propyl]-2,7,7-tri...)
Show SMILES CCc1ccc(cc1)C(CC)(CC)NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C29H38N4O/c1-7-21-15-17-23(18-16-21)29(8-2,9-3)31-27(34)25-20(4)32-33-26(25)30-24(19-28(33,5)6)22-13-11-10-12-14-22/h10-18,24,30H,7-9,19H2,1-6H3,(H,31,34)/t24-/m1/s1
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n/an/a 0.940n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))		BDBM50460012
PNG
(CHEMBL4227523)
Show SMILES Cc1ccc(cn1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1
Show InChI InChI=1S/C25H19FN6O/c1-15-12-17(7-8-20(15)26)23-24(32-22(31-23)4-3-10-29-32)18-9-11-27-21(13-18)30-25(33)19-6-5-16(2)28-14-19/h3-14H,1-2H3,(H,27,30,33)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38 in human THP1 cells assessed as reduction in LPS-induced TNFalpha production preincubated for 60 mins followed by LPS addition...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339727
PNG
((5R)-N-[1-(3-Chloro-4-methoxyphenyl)-1-ethylpropyl...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(OC)c(Cl)c1 |r|
Show InChI InChI=1S/C28H35ClN4O2/c1-7-28(8-2,20-14-15-23(35-6)21(29)16-20)31-26(34)24-18(3)32-33-25(24)30-22(17-27(33,4)5)19-12-10-9-11-13-19/h9-16,22,30H,7-8,17H2,1-6H3,(H,31,34)/t22-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339726
PNG
((5R)-N-[1-Ethyl-1-(4-isopropylphenyl)propyl]-2,7,7...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(cc1)C(C)C |r|
Show InChI InChI=1S/C30H40N4O/c1-8-30(9-2,24-17-15-22(16-18-24)20(3)4)32-28(35)26-21(5)33-34-27(26)31-25(19-29(34,6)7)23-13-11-10-12-14-23/h10-18,20,25,31H,8-9,19H2,1-7H3,(H,32,35)/t25-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460012
PNG
(CHEMBL4227523)
Show SMILES Cc1ccc(cn1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1
Show InChI InChI=1S/C25H19FN6O/c1-15-12-17(7-8-20(15)26)23-24(32-22(31-23)4-3-10-29-32)18-9-11-27-21(13-18)30-25(33)19-6-5-16(2)28-14-19/h3-14H,1-2H3,(H,27,30,33)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339728
PNG
((5R)-N-[1-Ethyl-1-(4-methoxyphenyl)propyl]-2,7,7-t...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-7-28(8-2,21-14-16-22(34-6)17-15-21)30-26(33)24-19(3)31-32-25(24)29-23(18-27(32,4)5)20-12-10-9-11-13-20/h9-17,23,29H,7-8,18H2,1-6H3,(H,30,33)/t23-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339729
PNG
((5R)-N-{1-[4-(Benzyloxy)phenyl]-1-ethylpropyl}-2,7...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C34H40N4O2/c1-6-34(7-2,27-18-20-28(21-19-27)40-23-25-14-10-8-11-15-25)36-32(39)30-24(3)37-38-31(30)35-29(22-33(38,4)5)26-16-12-9-13-17-26/h8-21,29,35H,6-7,22-23H2,1-5H3,(H,36,39)/t29-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460026
PNG
(CHEMBL4229137)
Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2cccnc2)c1
Show InChI InChI=1S/C24H17FN6O/c1-15-12-16(6-7-19(15)25)22-23(31-21(30-22)5-3-10-28-31)17-8-11-27-20(13-17)29-24(32)18-4-2-9-26-14-18/h2-14H,1H3,(H,27,29,32)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339341
PNG
((5R)-(-)-N-[1-Ethyl-1-(4-methylphenyl)propyl]-7,7-...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C27H34N4O/c1-6-27(7-2,21-15-13-19(3)14-16-21)30-25(32)22-18-28-31-24(22)29-23(17-26(31,4)5)20-11-9-8-10-12-20/h8-16,18,23,29H,6-7,17H2,1-5H3,(H,30,32)/t23-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339730
PNG
((5R)-N-(1-Ethyl-1-phenylpropyl)-2,7,7-trimethyl-5-...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H34N4O/c1-6-27(7-2,21-16-12-9-13-17-21)29-25(32)23-19(3)30-31-24(23)28-22(18-26(31,4)5)20-14-10-8-11-15-20/h8-17,22,28H,6-7,18H2,1-5H3,(H,29,32)/t22-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339731
PNG
((5R)-N-[1-Ethyl-1-(4-methylphenyl)propyl]-2,7,7-tr...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C28H36N4O/c1-7-28(8-2,22-16-14-19(3)15-17-22)30-26(33)24-20(4)31-32-25(24)29-23(18-27(32,5)6)21-12-10-9-11-13-21/h9-17,23,29H,7-8,18H2,1-6H3,(H,30,33)/t23-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460017
PNG
(CHEMBL4225133)
Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2ccc(C)[n+]([O-])c2)c1
Show InChI InChI=1S/C25H19FN6O2/c1-15-12-17(7-8-20(15)26)23-24(32-22(30-23)4-3-10-28-32)18-9-11-27-21(13-18)29-25(33)19-6-5-16(2)31(34)14-19/h3-14H,1-2H3,(H,27,29,33)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452856
PNG
(CHEMBL4217811)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-[#8]-c2c1)-[#6](=O)-c1cc(-[#8])no1)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C24H25F2N3O6Si/c1-33-14-5-6-15-18(11-14)34-8-7-29(24(32)19-12-20(30)28-35-19)21(15)23(31)27-13-9-16(25)22(17(26)10-13)36(2,3)4/h5-6,9-12,21H,7-8H2,1-4H3,(H,27,31)(H,28,30)/t21-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339732
PNG
((5R)-N-[1-(4-Ethoxyphenyl)-1-ethylpropyl]-2,7,7-tr...)
Show SMILES CCOc1ccc(cc1)C(CC)(CC)NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-7-29(8-2,22-15-17-23(18-16-22)35-9-3)31-27(34)25-20(4)32-33-26(25)30-24(19-28(33,5)6)21-13-11-10-12-14-21/h10-18,24,30H,7-9,19H2,1-6H3,(H,31,34)/t24-/m1/s1
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Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452853
PNG
(CHEMBL4087736)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C25H30F2N2O5Si/c1-34-17-8-9-18-15(12-17)10-11-29(21(30)6-5-7-22(31)32)23(18)25(33)28-16-13-19(26)24(20(27)14-16)35(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H,28,33)(H,31,32)/t23-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452850
PNG
(CHEMBL4203255)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C25H31F2N3O4Si/c1-34-17-8-9-18-15(12-17)10-11-30(22(32)7-5-6-21(28)31)23(18)25(33)29-16-13-19(26)24(20(27)14-16)35(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H2,28,31)(H,29,33)/t23-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452854
PNG
(CHEMBL4205112)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#8]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C24H28F2N2O6Si/c1-33-16-5-6-17-14(9-16)7-8-28(20(29)12-34-13-21(30)31)22(17)24(32)27-15-10-18(25)23(19(26)11-15)35(2,3)4/h5-6,9-11,22H,7-8,12-13H2,1-4H3,(H,27,32)(H,30,31)/t22-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))		BDBM50460026
PNG
(CHEMBL4229137)
Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2cccnc2)c1
Show InChI InChI=1S/C24H17FN6O/c1-15-12-16(6-7-19(15)25)22-23(31-21(30-22)5-3-10-28-31)17-8-11-27-20(13-17)29-24(32)18-4-2-9-26-14-18/h2-14H,1H3,(H,27,29,32)
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n/an/a 3.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38 in human THP1 cells assessed as reduction in LPS-induced TNFalpha production preincubated for 60 mins followed by LPS addition...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452843
PNG
(CHEMBL4217478)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#6](-[#6])-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C26H32F2N2O5Si/c1-15(11-23(32)33)10-22(31)30-9-8-16-12-18(35-2)6-7-19(16)24(30)26(34)29-17-13-20(27)25(21(28)14-17)36(3,4)5/h6-7,12-15,24H,8-11H2,1-5H3,(H,29,34)(H,32,33)/t15?,24-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339731
PNG
((5R)-N-[1-Ethyl-1-(4-methylphenyl)propyl]-2,7,7-tr...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C28H36N4O/c1-7-28(8-2,22-16-14-19(3)15-17-22)30-26(33)24-20(4)31-32-25(24)29-23(18-27(32,5)6)21-12-10-9-11-13-21/h9-17,23,29H,7-8,18H2,1-6H3,(H,30,33)/t23-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452840
PNG
(CHEMBL4209940)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)\[#6]=[#6]\[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C24H26F2N2O5Si/c1-33-16-5-6-17-14(11-16)9-10-28(20(29)7-8-21(30)31)22(17)24(32)27-15-12-18(25)23(19(26)13-15)34(2,3)4/h5-8,11-13,22H,9-10H2,1-4H3,(H,27,32)(H,30,31)/b8-7+/t22-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452846
PNG
(CHEMBL4205579)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C24H28F2N2O5Si/c1-33-16-5-6-17-14(11-16)9-10-28(20(29)7-8-21(30)31)22(17)24(32)27-15-12-18(25)23(19(26)13-15)34(2,3)4/h5-6,11-13,22H,7-10H2,1-4H3,(H,27,32)(H,30,31)/t22-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339725
PNG
((5R)-N-[1-Ethyl-1-(4-ethylphenyl)propyl]-2,7,7-tri...)
Show SMILES CCc1ccc(cc1)C(CC)(CC)NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C29H38N4O/c1-7-21-15-17-23(18-16-21)29(8-2,9-3)31-27(34)25-20(4)32-33-26(25)30-24(19-28(33,5)6)22-13-11-10-12-14-22/h10-18,24,30H,7-9,19H2,1-6H3,(H,31,34)/t24-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452848
PNG
(CHEMBL4213410)
Show SMILES [#6]-[#8]-c1ccc(cc1)-[#6@@H](-[#7](-[#6])-[#6](=O)-c1cc(-[#8])no1)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C23H25F2N3O5Si/c1-28(23(31)18-12-19(29)27-33-18)20(13-6-8-15(32-2)9-7-13)22(30)26-14-10-16(24)21(17(25)11-14)34(3,4)5/h6-12,20H,1-5H3,(H,26,30)(H,27,29)/t20-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460024
PNG
(CHEMBL4225173)
Show SMILES Cc1cc(ccn1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1
Show InChI InChI=1S/C25H19FN6O/c1-15-12-17(5-6-20(15)26)23-24(32-22(31-23)4-3-9-29-32)18-7-11-28-21(14-18)30-25(33)19-8-10-27-16(2)13-19/h3-14H,1-2H3,(H,28,30,33)
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n/an/a 4.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452839
PNG
(CHEMBL4210540)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]C([#6])([#8])[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C26H32F2N2O6Si/c1-26(35,14-22(32)33)13-21(31)30-9-8-15-10-17(36-2)6-7-18(15)23(30)25(34)29-16-11-19(27)24(20(28)12-16)37(3,4)5/h6-7,10-12,23,35H,8-9,13-14H2,1-5H3,(H,29,34)(H,32,33)/t23-,26?/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339734
PNG
((5R)-N-[1-Ethyl-1-(3-fluoro-4-methoxyphenyl)propyl...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(OC)c(F)c1 |r|
Show InChI InChI=1S/C28H35FN4O2/c1-7-28(8-2,20-14-15-23(35-6)21(29)16-20)31-26(34)24-18(3)32-33-25(24)30-22(17-27(33,4)5)19-12-10-9-11-13-19/h9-16,22,30H,7-8,17H2,1-6H3,(H,31,34)/t22-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339735
PNG
(CHEMBL1689046 | rac-N-[1-Ethyl-1-(4-methylphenyl)p...)
Show SMILES CCC(CC)(NC(=O)c1c(SC)nn2c1NC(CC2(C)C)c1ccccc1)c1ccc(C)cc1
Show InChI InChI=1S/C28H36N4OS/c1-7-28(8-2,21-16-14-19(3)15-17-21)30-25(33)23-24-29-22(20-12-10-9-11-13-20)18-27(4,5)32(24)31-26(23)34-6/h9-17,22,29H,7-8,18H2,1-6H3,(H,30,33)
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n/an/a 4.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339736
PNG
((5R)-N-[1-(4-Acetylphenyl)-1-ethylpropyl]-2,7,7-tr...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(cc1)C(C)=O |r|
Show InChI InChI=1S/C29H36N4O2/c1-7-29(8-2,23-16-14-21(15-17-23)20(4)34)31-27(35)25-19(3)32-33-26(25)30-24(18-28(33,5)6)22-12-10-9-11-13-22/h9-17,24,30H,7-8,18H2,1-6H3,(H,31,35)/t24-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452847
PNG
(CHEMBL4206093)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-c1cc(-[#8])no1)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C24H25F2N3O5Si/c1-33-15-5-6-16-13(9-15)7-8-29(24(32)19-12-20(30)28-34-19)21(16)23(31)27-14-10-17(25)22(18(26)11-14)35(2,3)4/h5-6,9-12,21H,7-8H2,1-4H3,(H,27,31)(H,28,30)/t21-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460015
PNG
(CHEMBL4227050)
Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2ccncc2)c1
Show InChI InChI=1S/C24H17FN6O/c1-15-13-17(4-5-19(15)25)22-23(31-21(30-22)3-2-9-28-31)18-8-12-27-20(14-18)29-24(32)16-6-10-26-11-7-16/h2-14H,1H3,(H,27,29,32)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460010
PNG
(CHEMBL4224940)
Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2cc[n+]([O-])c(C)c2)c1
Show InChI InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)
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n/an/a 5.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452842
PNG
(CHEMBL4210727)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]C([#6])([#6])[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C27H34F2N2O5Si/c1-27(2,15-23(33)34)14-22(32)31-10-9-16-11-18(36-3)7-8-19(16)24(31)26(35)30-17-12-20(28)25(21(29)13-17)37(4,5)6/h7-8,11-13,24H,9-10,14-15H2,1-6H3,(H,30,35)(H,33,34)/t24-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339737
PNG
(CHEMBL1689042 | rac-N-[1-Ethyl-1-(4-methylphenyl)p...)
Show SMILES CCCc1nn2c(NC(CC2(C)C)c2ccccc2)c1C(=O)NC(CC)(CC)c1ccc(C)cc1
Show InChI InChI=1S/C30H40N4O/c1-7-13-24-26(28(35)32-30(8-2,9-3)23-18-16-21(4)17-19-23)27-31-25(22-14-11-10-12-15-22)20-29(5,6)34(27)33-24/h10-12,14-19,25,31H,7-9,13,20H2,1-6H3,(H,32,35)
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n/an/a 6n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452847
PNG
(CHEMBL4206093)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-c1cc(-[#8])no1)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C24H25F2N3O5Si/c1-33-15-5-6-16-13(9-15)7-8-29(24(32)19-12-20(30)28-34-19)21(16)23(31)27-14-10-17(25)22(18(26)11-14)35(2,3)4/h5-6,9-12,21H,7-8H2,1-4H3,(H,27,31)(H,28,30)/t21-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL...

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339738
PNG
((5R)-N-[1-(4-Chloro-3-methoxyphenyl)-1-ethylpropyl...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(Cl)c(OC)c1 |r|
Show InChI InChI=1S/C28H35ClN4O2/c1-7-28(8-2,20-14-15-21(29)23(16-20)35-6)31-26(34)24-18(3)32-33-25(24)30-22(17-27(33,4)5)19-12-10-9-11-13-19/h9-16,22,30H,7-8,17H2,1-6H3,(H,31,34)/t22-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452844
PNG
(CHEMBL4214337)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C26H32F2N2O5Si/c1-35-18-9-10-19-16(13-18)11-12-30(22(31)7-5-6-8-23(32)33)24(19)26(34)29-17-14-20(27)25(21(28)15-17)36(2,3)4/h9-10,13-15,24H,5-8,11-12H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1
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n/an/a 6.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452850
PNG
(CHEMBL4203255)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C25H31F2N3O4Si/c1-34-17-8-9-18-15(12-17)10-11-30(22(32)7-5-6-21(28)31)23(18)25(33)29-16-13-19(26)24(20(27)14-16)35(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H2,28,31)(H,29,33)/t23-/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL...

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339739
PNG
(CHEMBL1689041 | rac-2-Ethyl-N-[1-ethyl-1-(4-methyl...)
Show SMILES CCc1nn2c(NC(CC2(C)C)c2ccccc2)c1C(=O)NC(CC)(CC)c1ccc(C)cc1
Show InChI InChI=1S/C29H38N4O/c1-7-23-25(27(34)31-29(8-2,9-3)22-17-15-20(4)16-18-22)26-30-24(21-13-11-10-12-14-21)19-28(5,6)33(26)32-23/h10-18,24,30H,7-9,19H2,1-6H3,(H,31,34)
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n/an/a 6.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452852
PNG
(CHEMBL4210449)
Show SMILES [#6]-[#8]-c1ccc(cc1)-[#6@@H](-[#7](-[#6])-[#6](=O)-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C23H28F2N2O5Si/c1-27(19(28)10-11-20(29)30)21(14-6-8-16(32-2)9-7-14)23(31)26-15-12-17(24)22(18(25)13-15)33(3,4)5/h6-9,12-13,21H,10-11H2,1-5H3,(H,26,31)(H,29,30)/t21-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452841
PNG
(CHEMBL4205062)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#6]-1-[#16]-[#6](=O)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C25H27F2N3O5SSi/c1-35-15-5-6-16-13(9-15)7-8-30(20(31)12-19-23(32)29-25(34)36-19)21(16)24(33)28-14-10-17(26)22(18(27)11-14)37(2,3)4/h5-6,9-11,19,21H,7-8,12H2,1-4H3,(H,28,33)(H,29,32,34)/t19?,21-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50452849
PNG
(CHEMBL4213861)
Show SMILES [#6]-[#8]-c1ccc2-[#6@@H](-[#7](-[#6]-[#6]-c2c1)-[#6](=O)-[#6]-[#7](-[#6])-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c1cc(F)c(c(F)c1)[Si;v4]([#6])([#6])[#6] |r|
Show InChI InChI=1S/C25H31F2N3O5Si/c1-29(14-22(32)33)13-21(31)30-9-8-15-10-17(35-2)6-7-18(15)23(30)25(34)28-16-11-19(26)24(20(27)12-16)36(3,4)5/h6-7,10-12,23H,8-9,13-14H2,1-5H3,(H,28,34)(H,32,33)/t23-/m1/s1
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n/an/a 7.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay

Bioorg Med Chem 26: 470-482 (2018)


Article DOI: 10.1016/j.bmc.2017.12.008
BindingDB Entry DOI: 10.7270/Q2GQ71BR
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(RAT)		BDBM50163480
PNG
(CHEMBL3792707)
Show SMILES Cn1c(nc2ccc(cc12)-n1ccc(OCc2csc(Cl)c2)cc1=O)C1CC1
Show InChI InChI=1S/C21H18ClN3O2S/c1-24-18-9-15(4-5-17(18)23-21(24)14-2-3-14)25-7-6-16(10-20(25)26)27-11-13-8-19(22)28-12-13/h4-10,12,14H,2-3,11H2,1H3
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n/an/a 9.30n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting

Bioorg Med Chem 24: 2486-503 (2016)


Article DOI: 10.1016/j.bmc.2016.04.011
BindingDB Entry DOI: 10.7270/Q2862JB1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460009
PNG
(CHEMBL4228109)
Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C25H18FN5O/c1-16-14-18(9-10-20(16)26)23-24(31-22(30-23)8-5-12-28-31)19-11-13-27-21(15-19)29-25(32)17-6-3-2-4-7-17/h2-15H,1H3,(H,27,29,32)
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n/an/a 9.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460019
PNG
(CHEMBL4226320)
Show SMILES Cc1cc(ccc1F)-c1nc2cccnn2c1-c1ccnc(NC(=O)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C26H17F4N5O/c1-15-12-16(7-8-20(15)27)23-24(35-22(34-23)6-3-10-32-35)17-9-11-31-21(14-17)33-25(36)18-4-2-5-19(13-18)26(28,29)30/h2-14H,1H3,(H,31,33,36)
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50460016
PNG
(CHEMBL4226563)
Show SMILES Cc1cccc(c1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1
Show InChI InChI=1S/C26H20FN5O/c1-16-5-3-6-20(13-16)26(33)30-22-15-19(10-12-28-22)25-24(18-8-9-21(27)17(2)14-18)31-23-7-4-11-29-32(23)25/h3-15H,1-2H3,(H,28,30,33)
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate prein...

Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339742
PNG
((5R)-N-[1-Ethyl-1-(4-fluoro-3-methoxyphenyl)propyl...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(F)c(OC)c1 |r|
Show InChI InChI=1S/C28H35FN4O2/c1-7-28(8-2,20-14-15-21(29)23(16-20)35-6)31-26(34)24-18(3)32-33-25(24)30-22(17-27(33,4)5)19-12-10-9-11-13-19/h9-16,22,30H,7-8,17H2,1-6H3,(H,31,34)/t22-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339741
PNG
((5R)-N-[1-(3,4-Dimethoxyphenyl)-1-ethylpropyl]-2,7...)
Show SMILES CCC(CC)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C29H38N4O3/c1-8-29(9-2,21-15-16-23(35-6)24(17-21)36-7)31-27(34)25-19(3)32-33-26(25)30-22(18-28(33,4)5)20-13-11-10-12-14-20/h10-17,22,30H,8-9,18H2,1-7H3,(H,31,34)/t22-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(RAT)		BDBM50163476
PNG
(CHEMBL3792516)
Show SMILES Cn1c(nc2ccc(cc12)-n1ccc(OCc2ccc(Cl)s2)cc1=O)C1CC1
Show InChI InChI=1S/C21H18ClN3O2S/c1-24-18-10-14(4-6-17(18)23-21(24)13-2-3-13)25-9-8-15(11-20(25)26)27-12-16-5-7-19(22)28-16/h4-11,13H,2-3,12H2,1H3
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Takeda Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting

Bioorg Med Chem 24: 2486-503 (2016)


Article DOI: 10.1016/j.bmc.2016.04.011
BindingDB Entry DOI: 10.7270/Q2862JB1
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339740
PNG
(CHEMBL1689043 | rac-2-Butyl-N-[1-ethyl-1-(4-methyl...)
Show SMILES CCCCc1nn2c(NC(CC2(C)C)c2ccccc2)c1C(=O)NC(CC)(CC)c1ccc(C)cc1
Show InChI InChI=1S/C31H42N4O/c1-7-10-16-25-27(29(36)33-31(8-2,9-3)24-19-17-22(4)18-20-24)28-32-26(23-14-12-11-13-15-23)21-30(5,6)35(28)34-25/h11-15,17-20,26,32H,7-10,16,21H2,1-6H3,(H,33,36)
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting

Bioorg Med Chem 19: 1881-94 (2011)


Article DOI: 10.1016/j.bmc.2011.02.001
BindingDB Entry DOI: 10.7270/Q2MW2HFZ
More data for this
Ligand-Target Pair
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