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Compile Data Set for Download or QSAR

Found 163 hits with Last Name = 'makino' and Initial = 'h'   
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
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))		BDBM50395262
PNG
(CHEMBL2163999)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(F)c(Cl)c2)n2nccc2n1 |r,wU:4.7,wD:1.0,(19.34,-11.51,;18,-12.28,;16.67,-11.51,;15.33,-12.28,;15.33,-13.82,;16.67,-14.59,;18,-13.82,;14,-14.59,;12.67,-13.82,;12.67,-12.28,;11.33,-11.51,;11.33,-9.97,;12.67,-9.2,;12.67,-7.66,;14,-6.89,;15.33,-7.66,;16.67,-6.89,;15.33,-9.2,;16.67,-9.97,;14,-9.97,;10,-12.28,;8.54,-11.8,;7.63,-13.05,;8.54,-14.29,;10,-13.82,;11.33,-14.59,)|
Show InChI InChI=1S/C18H20ClFN6/c19-14-9-13(5-6-15(14)20)24-18-10-16(25-17-7-8-22-26(17)18)23-12-3-1-11(21)2-4-12/h5-12,24H,1-4,21H2,(H,23,25)/t11-,12-
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 6.00E+3n/an/an/an/an/an/an/an/a



Teijin Pharma Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP by Lineweaver-Burke plot analysis

J Med Chem 55: 6700-15 (2012)


Article DOI: 10.1021/jm300411k
BindingDB Entry DOI: 10.7270/Q20K29PX
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 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
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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n/an/a 1.70n/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))		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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n/an/a 1.70n/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))		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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n/an/a 2n/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))		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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n/an/a 2.20n/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
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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n/an/a 2.30n/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))		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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n/an/a 2.30n/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))		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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n/an/a 2.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
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 2.40n/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
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50395284
PNG
(CHEMBL2163996)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(F)c(Cl)c2)n2ncc(Cl)c2n1 |r,wU:4.7,wD:1.0,(29.14,-17.97,;27.81,-18.73,;26.47,-17.96,;25.13,-18.72,;25.13,-20.25,;26.47,-21.03,;27.8,-20.27,;23.8,-21.02,;22.47,-20.25,;22.47,-18.71,;21.14,-17.93,;21.14,-16.39,;22.48,-15.62,;22.47,-14.09,;23.8,-13.32,;25.14,-14.09,;26.48,-13.32,;25.14,-15.63,;26.47,-16.41,;23.8,-16.4,;19.81,-18.7,;18.33,-18.22,;17.42,-19.47,;18.33,-20.72,;17.86,-22.19,;19.81,-20.25,;21.14,-21.01,)|
Show InChI InChI=1S/C18H19Cl2FN6/c19-13-7-12(5-6-15(13)21)25-17-8-16(24-11-3-1-10(22)2-4-11)26-18-14(20)9-23-27(17)18/h5-11,25H,1-4,22H2,(H,24,26)/t10-,11-
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n/an/a 3n/an/an/an/an/an/a



Teijin Pharma Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter

J Med Chem 55: 6700-15 (2012)


Article DOI: 10.1021/jm300411k
BindingDB Entry DOI: 10.7270/Q20K29PX
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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n/an/a 3n/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
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50395283
PNG
(CHEMBL2163995)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(F)c(Cl)c2)n2ncc(Br)c2n1 |r,wU:4.7,wD:1.0,(44.37,-17.79,;43.03,-18.55,;41.7,-17.78,;40.35,-18.54,;40.35,-20.07,;41.69,-20.85,;43.02,-20.09,;39.02,-20.84,;37.69,-20.07,;37.69,-18.53,;36.36,-17.75,;36.36,-16.21,;37.7,-15.44,;37.69,-13.91,;39.02,-13.14,;40.36,-13.91,;41.7,-13.14,;40.36,-15.45,;41.69,-16.23,;39.02,-16.22,;35.03,-18.52,;33.56,-18.04,;32.65,-19.29,;33.56,-20.55,;33.08,-22.01,;35.03,-20.07,;36.36,-20.83,)|
Show InChI InChI=1S/C18H19BrClFN6/c19-13-9-23-27-17(25-12-5-6-15(21)14(20)7-12)8-16(26-18(13)27)24-11-3-1-10(22)2-4-11/h5-11,25H,1-4,22H2,(H,24,26)/t10-,11-
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n/an/a 3.40n/an/an/an/an/an/a



Teijin Pharma Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter

J Med Chem 55: 6700-15 (2012)


Article DOI: 10.1021/jm300411k
BindingDB Entry DOI: 10.7270/Q20K29PX
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339329
PNG
(CHEMBL1689815 | N-(1-Ethyl-1-phenylpropyl)-7,7-dim...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H32N4O/c1-5-26(6-2,20-15-11-8-12-16-20)29-24(31)21-18-27-30-23(21)28-22(17-25(30,3)4)19-13-9-7-10-14-19/h7-16,18,22,28H,5-6,17H2,1-4H3,(H,29,31)
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n/an/a 3.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339323
PNG
(7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phe...)
Show SMILES CC(C)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H27F3N4O/c1-23(2)14-20(16-8-6-5-7-9-16)30-21-19(15-29-32(21)23)22(33)31-24(3,4)17-10-12-18(13-11-17)25(26,27)28/h5-13,15,20,30H,14H2,1-4H3,(H,31,33)
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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 CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50395285
PNG
(CHEMBL2163997)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(F)c(Cl)c2)n2ncc(C#N)c2n1 |r,wU:4.7,wD:1.0,(14.04,-16.11,;12.7,-16.87,;11.37,-16.1,;10.03,-16.86,;10.03,-18.39,;11.36,-19.17,;12.69,-18.41,;8.69,-19.16,;7.36,-18.39,;7.36,-16.85,;6.03,-16.07,;6.04,-14.53,;7.37,-13.76,;7.37,-12.23,;8.7,-11.46,;10.04,-12.23,;11.37,-11.46,;10.03,-13.77,;11.36,-14.55,;8.7,-14.54,;4.7,-16.84,;3.23,-16.36,;2.32,-17.61,;3.23,-18.87,;2.76,-20.34,;2.28,-21.8,;4.7,-18.39,;6.03,-19.15,)|
Show InChI InChI=1S/C19H19ClFN7/c20-15-7-14(5-6-16(15)21)26-18-8-17(25-13-3-1-12(23)2-4-13)27-19-11(9-22)10-24-28(18)19/h5-8,10,12-13,26H,1-4,23H2,(H,25,27)/t12-,13-
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n/an/a 4n/an/an/an/an/an/a



Teijin Pharma Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter

J Med Chem 55: 6700-15 (2012)


Article DOI: 10.1021/jm300411k
BindingDB Entry DOI: 10.7270/Q20K29PX
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
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
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339325
PNG
(7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluorom...)
Show SMILES CCCC(CCC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H35F3N4O/c1-5-16-28(17-6-2,21-12-14-22(15-13-21)29(30,31)32)35-26(37)23-19-33-36-25(23)34-24(18-27(36,3)4)20-10-8-7-9-11-20/h7-15,19,24,34H,5-6,16-18H2,1-4H3,(H,35,37)
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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 CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
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
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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n/an/a 4.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))		BDBM50395272
PNG
(CHEMBL1231206)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r|
Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Teijin Pharma Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant MAPKAP-K2 using KKKALSRQLSVAA as substrate after 4 mins by surface plasmon resonance spectroscopic analysis

J Med Chem 55: 6700-15 (2012)


Article DOI: 10.1021/jm300411k
BindingDB Entry DOI: 10.7270/Q20K29PX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339320
PNG
(CHEMBL1688103 | Ethyl 4-(1-{[(7,7-Dimethyl-5-pheny...)
Show SMILES CCOC(=O)c1ccc(cc1)C(CC)(CC)NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1
Show InChI InChI=1S/C29H36N4O3/c1-6-29(7-2,22-16-14-21(15-17-22)27(35)36-8-3)32-26(34)23-19-30-33-25(23)31-24(18-28(33,4)5)20-12-10-9-11-13-20/h9-17,19,24,31H,6-8,18H2,1-5H3,(H,32,34)
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n/an/a 5.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339335
PNG
(CHEMBL1687946 | N-[1-Ethyl-1-(4-methylphenyl)propy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(C)cc1
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)
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n/an/a 5.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
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
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
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339336
PNG
(CHEMBL1688087 | N-[1-Ethyl-1-(4-methoxyphenyl)prop...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(OC)cc1
Show InChI InChI=1S/C27H34N4O2/c1-6-27(7-2,20-13-15-21(33-5)16-14-20)30-25(32)22-18-28-31-24(22)29-23(17-26(31,3)4)19-11-9-8-10-12-19/h8-16,18,23,29H,6-7,17H2,1-5H3,(H,30,32)
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n/an/a 6.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
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
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339332
PNG
(CHEMBL1689818 | N-[1-Ethyl-1-(4-fluorophenyl)propy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN4O/c1-5-26(6-2,19-12-14-20(27)15-13-19)30-24(32)21-17-28-31-23(21)29-22(16-25(31,3)4)18-10-8-7-9-11-18/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)
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n/an/a 7.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339330
PNG
(CHEMBL1689816 | N-[1-(4-Chlorophenyl)-1-ethylpropy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31ClN4O/c1-5-26(6-2,19-12-14-20(27)15-13-19)30-24(32)21-17-28-31-23(21)29-22(16-25(31,3)4)18-10-8-7-9-11-18/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)
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n/an/a 7.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339324
PNG
(CHEMBL1689810 | N-{1-Ethyl-1-[4-(trifluoromethyl)p...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H31F3N4O/c1-5-26(6-2,19-12-14-20(15-13-19)27(28,29)30)33-24(35)21-17-31-34-23(21)32-22(16-25(34,3)4)18-10-8-7-9-11-18/h7-15,17,22,32H,5-6,16H2,1-4H3,(H,33,35)
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n/an/a 7.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339337
PNG
(CHEMBL1688088 | N-{1-[4-(Benzyloxy)phenyl]-1-ethyl...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C33H38N4O2/c1-5-33(6-2,26-17-19-27(20-18-26)39-23-24-13-9-7-10-14-24)36-31(38)28-22-34-37-30(28)35-29(21-32(37,3)4)25-15-11-8-12-16-25/h7-20,22,29,35H,5-6,21,23H2,1-4H3,(H,36,38)
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n/an/a 8.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50331964
PNG
(CHEMBL1290328 | N-(1-Adamantyl)-7,7-dimethyl-5-phe...)
Show SMILES CC1(C)C[C@H](Nc2c(cnn12)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 |r,THB:19:18:15:21.20.22,19:20:17.18.23:15,22:20:17:23.14.15,22:14:17:21.19.20,13:14:17:21.19.20|
Show InChI InChI=1S/C25H32N4O/c1-24(2)14-21(19-6-4-3-5-7-19)27-22-20(15-26-29(22)24)23(30)28-25-11-16-8-17(12-25)10-18(9-16)13-25/h3-7,15-18,21,27H,8-14H2,1-2H3,(H,28,30)/t16?,17?,18?,21-,25?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting

Bioorg Med Chem 18: 8501-11 (2010)


Article DOI: 10.1016/j.bmc.2010.10.035
BindingDB Entry DOI: 10.7270/Q2CJ8DRD
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50331964
PNG
(CHEMBL1290328 | N-(1-Adamantyl)-7,7-dimethyl-5-phe...)
Show SMILES CC1(C)C[C@H](Nc2c(cnn12)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 |r,THB:19:18:15:21.20.22,19:20:17.18.23:15,22:20:17:23.14.15,22:14:17:21.19.20,13:14:17:21.19.20|
Show InChI InChI=1S/C25H32N4O/c1-24(2)14-21(19-6-4-3-5-7-19)27-22-20(15-26-29(22)24)23(30)28-25-11-16-8-17(12-25)10-18(9-16)13-25/h3-7,15-18,21,27H,8-14H2,1-2H3,(H,28,30)/t16?,17?,18?,21-,25?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
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
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
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))		BDBM50339334
PNG
(CHEMBL1688086 | N-[1-Ethyl-1-(2-fluorophenyl)propy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccccc1F
Show InChI InChI=1S/C26H31FN4O/c1-5-26(6-2,20-14-10-11-15-21(20)27)30-24(32)19-17-28-31-23(19)29-22(16-25(31,3)4)18-12-8-7-9-13-18/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339340
PNG
(CHEMBL1688092 | N-{1-Ethyl-1-[4-(2-oxobutoxy)pheny...)
Show SMILES CCC(=O)Oc1ccc(cc1)C(CC)(CC)NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1
Show InChI InChI=1S/C29H36N4O3/c1-6-25(34)36-22-16-14-21(15-17-22)29(7-2,8-3)32-27(35)23-19-30-33-26(23)31-24(18-28(33,4)5)20-12-10-9-11-13-20/h9-17,19,24,31H,6-8,18H2,1-5H3,(H,32,35)
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339743
PNG
((5R)-N-{1-Ethyl-1-[4-(1-hydroxyethyl)phenyl]propyl...)
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/C29H38N4O2/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/h9-17,20,24,30,34H,7-8,18H2,1-6H3,(H,31,35)/t20?,24-/m1/s1
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n/an/a 13n/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))		BDBM50339338
PNG
(4-(1-{[(7,7-Dimethyl-5-phenyl-4,5,6,7-tetrahydropy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(COC(C)=O)cc1
Show InChI InChI=1S/C29H36N4O3/c1-6-29(7-2,23-15-13-21(14-16-23)19-36-20(3)34)32-27(35)24-18-30-33-26(24)31-25(17-28(33,4)5)22-11-9-8-10-12-22/h8-16,18,25,31H,6-7,17,19H2,1-5H3,(H,32,35)
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339331
PNG
(CHEMBL1689817 | N-[1-(3-Chlorophenyl)-1-ethylpropy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN4O/c1-5-26(6-2,19-13-10-14-20(27)15-19)30-24(32)21-17-28-31-23(21)29-22(16-25(31,3)4)18-11-8-7-9-12-18/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)
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n/an/a 17n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339326
PNG
(CHEMBL1689812 | N-{1-Butyl-1-[4-(trifluoromethyl)p...)
Show SMILES CCCCC(CCCC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H39F3N4O/c1-5-7-18-30(19-8-6-2,23-14-16-24(17-15-23)31(32,33)34)37-28(39)25-21-35-38-27(25)36-26(20-29(38,3)4)22-12-10-9-11-13-22/h9-17,21,26,36H,5-8,18-20H2,1-4H3,(H,37,39)
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339333
PNG
(CHEMBL1688085 | N-[1-Ethyl-1-(3-fluorophenyl)propy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1cccc(F)c1
Show InChI InChI=1S/C26H31FN4O/c1-5-26(6-2,19-13-10-14-20(27)15-19)30-24(32)21-17-28-31-23(21)29-22(16-25(31,3)4)18-11-8-7-9-12-18/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)
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n/an/a 25n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339327
PNG
(CHEMBL1689813 | N-{1-Isopropyl-2-methyl-1-[4-(trif...)
Show SMILES CC(C)C(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)(C(C)C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H35F3N4O/c1-18(2)28(19(3)4,21-12-14-22(15-13-21)29(30,31)32)35-26(37)23-17-33-36-25(23)34-24(16-27(36,5)6)20-10-8-7-9-11-20/h7-15,17-19,24,34H,16H2,1-6H3,(H,35,37)
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n/an/a 30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339342
PNG
((5S)-(+)-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-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339339
PNG
(4-(1-{[(7,7-Dimethyl-5-phenyl-4,5,6,7-tetrahydropy...)
Show SMILES CCC(CC)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C28H34N4O3/c1-6-28(7-2,21-13-15-22(16-14-21)35-19(3)33)31-26(34)23-18-29-32-25(23)30-24(17-27(32,4)5)20-11-9-8-10-12-20/h8-16,18,24,30H,6-7,17H2,1-5H3,(H,31,34)
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n/an/a 31n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay

J Med Chem 54: 1430-40 (2011)


Article DOI: 10.1021/jm101452x
BindingDB Entry DOI: 10.7270/Q2K35TZ9
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50339744
PNG
((5S)-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-/m0/s1
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n/an/a 31n/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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