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Compile Data Set for Download or QSAR

Found 73 hits with Last Name = 'bouhelal' and Initial = 'r'   
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))		BDBM50308093
PNG
(1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phe...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=S)n(Cc2cccc(OCCO)c2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C29H28N2O3S/c1-4-15-33-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(35)31(27)19-21-6-5-7-24(17-21)34-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308090
PNG
(1-(3-Ethoxy-4-methoxy-benzyl)-4-(4-isopropyl-pheny...)
Show SMILES CCOc1cc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)ccc1OC
Show InChI InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308081
PNG
(4-(4-Isopropyl-phenyl)-1-(4-methyl-benzyl)-6-propa...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccc(C)cc2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C28H26N2O2/c1-5-16-32-24-14-15-26-25(17-24)27(23-12-10-22(11-13-23)19(2)3)29-28(31)30(26)18-21-8-6-20(4)7-9-21/h1,6-15,17,19H,16,18H2,2-4H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308087
PNG
(4-(4-Isopropyl-phenyl)-1-(3-methyl-benzyl)-6-propa...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(C)c2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C28H26N2O2/c1-5-15-32-24-13-14-26-25(17-24)27(23-11-9-22(10-12-23)19(2)3)29-28(31)30(26)18-21-8-6-7-20(4)16-21/h1,6-14,16-17,19H,15,18H2,2-4H3
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n/an/a 1.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308103
PNG
(CHEMBL590539 | N-{3-[4-(4-Isopropyl-pheny)-2-oxo-6...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(NC(=O)CN3CCN(C)CC3)c2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C34H37N5O3/c1-5-19-42-29-13-14-31-30(21-29)33(27-11-9-26(10-12-27)24(2)3)36-34(41)39(31)22-25-7-6-8-28(20-25)35-32(40)23-38-17-15-37(4)16-18-38/h1,6-14,20-21,24H,15-19,22-23H2,2-4H3,(H,35,40)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308108
PNG
(1-Benzyl-5-cyclopropylmethyl-6-hydroxy-4-(4-isopro...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccccc2)c2ccc(O)c(CC3CC3)c12
Show InChI InChI=1S/C28H28N2O2/c1-18(2)21-10-12-22(13-11-21)27-26-23(16-19-8-9-19)25(31)15-14-24(26)30(28(32)29-27)17-20-6-4-3-5-7-20/h3-7,10-15,18-19,31H,8-9,16-17H2,1-2H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308089
PNG
(1-(3-Methoxy-benzyl)-4-(4-isopropyl-phenyl)-6-prop...)
Show SMILES COc1cccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)c1
Show InChI InChI=1S/C28H26N2O3/c1-5-15-33-24-13-14-26-25(17-24)27(22-11-9-21(10-12-22)19(2)3)29-28(31)30(26)18-20-7-6-8-23(16-20)32-4/h1,6-14,16-17,19H,15,18H2,2-4H3
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n/an/a 2.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308091
PNG
(CHEMBL597194 | {3-[4-(4-Isopropyl-phenyl)-2-oxo-6-...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(OCC(O)=O)c2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C29H26N2O5/c1-4-14-35-24-12-13-26-25(16-24)28(22-10-8-21(9-11-22)19(2)3)30-29(34)31(26)17-20-6-5-7-23(15-20)36-18-27(32)33/h1,5-13,15-16,19H,14,17-18H2,2-3H3,(H,32,33)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308106
PNG
(5-Allyl-1-benzyl-6-hydroxy-4-(4-isopropyl-phenyl)-...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccccc2)c2ccc(O)c(CC=C)c12
Show InChI InChI=1S/C27H26N2O2/c1-4-8-22-24(30)16-15-23-25(22)26(21-13-11-20(12-14-21)18(2)3)28-27(31)29(23)17-19-9-6-5-7-10-19/h4-7,9-16,18,30H,1,8,17H2,2-3H3
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n/an/a 3.90n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308082
PNG
(1-(4-Ethyl-benzyl)-4-(4-isopropyl-phenyl)-6-propar...)
Show SMILES CCc1ccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)cc1
Show InChI InChI=1S/C29H28N2O2/c1-5-17-33-25-15-16-27-26(18-25)28(24-13-11-23(12-14-24)20(3)4)30-29(32)31(27)19-22-9-7-21(6-2)8-10-22/h1,7-16,18,20H,6,17,19H2,2-4H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308084
PNG
(4-(4-Isopropyl-phenyl)-1-(4-methoxy-benzyl)-6-prop...)
Show SMILES COc1ccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)cc1
Show InChI InChI=1S/C28H26N2O3/c1-5-16-33-24-14-15-26-25(17-24)27(22-10-8-21(9-11-22)19(2)3)29-28(31)30(26)18-20-6-12-23(32-4)13-7-20/h1,6-15,17,19H,16,18H2,2-4H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308080
PNG
(1-Benzyl-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccccc2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C27H24N2O2/c1-4-16-31-23-14-15-25-24(17-23)26(22-12-10-21(11-13-22)19(2)3)28-27(30)29(25)18-20-8-6-5-7-9-20/h1,5-15,17,19H,16,18H2,2-3H3
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n/an/a 4.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308107
PNG
(1-Benzyl-6-hydroxy-4-(4-isopropyl-phenyl)-5-propyl...)
Show SMILES CCCc1c(O)ccc2n(Cc3ccccc3)c(=O)nc(-c3ccc(cc3)C(C)C)c12
Show InChI InChI=1S/C27H28N2O2/c1-4-8-22-24(30)16-15-23-25(22)26(21-13-11-20(12-14-21)18(2)3)28-27(31)29(23)17-19-9-6-5-7-10-19/h5-7,9-16,18,30H,4,8,17H2,1-3H3
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n/an/a 6.60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308092
PNG
(1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phe...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(OCCO)c2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C29H28N2O4/c1-4-15-34-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(33)31(27)19-21-6-5-7-24(17-21)35-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3
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n/an/a 7.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524338
PNG
(CHEMBL4468000)
Show SMILES NCc1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1
Show InChI InChI=1S/C22H21NO3/c23-14-16-5-3-8-18(11-16)19-9-4-6-17(12-19)15-26-21-10-2-1-7-20(21)13-22(24)25/h1-12H,13-15,23H2,(H,24,25)
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CFD expressed in Escherichia coli incubated up to 2 hrs by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308105
PNG
(2-[4-(3-Dimethylamino-propyl)piperazin-1-yl]-N-{3-...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2cccc(NC(=O)CN3CCN(CCCN(C)C)CC3)c2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C38H46N6O3/c1-6-23-47-33-15-16-35-34(25-33)37(31-13-11-30(12-14-31)28(2)3)40-38(46)44(35)26-29-9-7-10-32(24-29)39-36(45)27-43-21-19-42(20-22-43)18-8-17-41(4)5/h1,7,9-16,24-25,28H,8,17-23,26-27H2,2-5H3,(H,39,45)
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n/an/a 8.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308078
PNG
(1-Isopropyl-4-(4-isopropyl-phenyl)-6-propargyloxy-...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(C(C)C)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C23H24N2O2/c1-6-13-27-19-11-12-21-20(14-19)22(24-23(26)25(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h1,7-12,14-16H,13H2,2-5H3
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308086
PNG
(CHEMBL603248 | {4-[4-(4-Isopropyl-phenyl)-2-oxo-6-...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(Cc2ccc(OCC(O)=O)cc2)c2ccc(OCC#C)cc12
Show InChI InChI=1S/C29H26N2O5/c1-4-15-35-24-13-14-26-25(16-24)28(22-9-7-21(8-10-22)19(2)3)30-29(34)31(26)17-20-5-11-23(12-6-20)36-18-27(32)33/h1,5-14,16,19H,15,17-18H2,2-3H3,(H,32,33)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308088
PNG
(1-(3-Ethyl-benzyl)-4-(4-isopropyl-phenyl)-6-propar...)
Show SMILES CCc1cccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)c1
Show InChI InChI=1S/C29H28N2O2/c1-5-16-33-25-14-15-27-26(18-25)28(24-12-10-23(11-13-24)20(3)4)30-29(32)31(27)19-22-9-7-8-21(6-2)17-22/h1,7-15,17-18,20H,6,16,19H2,2-4H3
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308104
PNG
(CHEMBL590552 | N-{3-[4-(4-Isopropyl-pheny)-2-oxo-6...)
Show SMILES COCCN1CCN(CC(=O)Nc2cccc(Cn3c4ccc(OCC#C)cc4c(nc3=O)-c3ccc(cc3)C(C)C)c2)CC1
Show InChI InChI=1S/C36H41N5O4/c1-5-20-45-31-13-14-33-32(23-31)35(29-11-9-28(10-12-29)26(2)3)38-36(43)41(33)24-27-7-6-8-30(22-27)37-34(42)25-40-17-15-39(16-18-40)19-21-44-4/h1,6-14,22-23,26H,15-21,24-25H2,2-4H3,(H,37,42)
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308085
PNG
(1-(4-Ethoxy-benzyl)-4-(4-isopropyl-phenyl)-6-propa...)
Show SMILES CCOc1ccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)cc1
Show InChI InChI=1S/C29H28N2O3/c1-5-17-34-25-15-16-27-26(18-25)28(23-11-9-22(10-12-23)20(3)4)30-29(32)31(27)19-21-7-13-24(14-8-21)33-6-2/h1,7-16,18,20H,6,17,19H2,2-4H3
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561194
PNG
(CHEMBL4790324)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cccc(c2)C(=O)Nc2ccccc2CC(O)=O)CC1
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308083
PNG
(1-(4-Isopropyl-benzyl)-4-(4-isopropyl-phenyl)-6-pr...)
Show SMILES CC(C)c1ccc(Cn2c3ccc(OCC#C)cc3c(nc2=O)-c2ccc(cc2)C(C)C)cc1
Show InChI InChI=1S/C30H30N2O2/c1-6-17-34-26-15-16-28-27(18-26)29(25-13-11-24(12-14-25)21(4)5)31-30(33)32(28)19-22-7-9-23(10-8-22)20(2)3/h1,7-16,18,20-21H,17,19H2,2-5H3
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n/an/a 27n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308100
PNG
(6-(Propargylamino)-1-isopropyl-4-(4-isopropyl-phen...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(C(C)C)c2ccc(NCC#C)cc12
Show InChI InChI=1S/C23H25N3O/c1-6-13-24-19-11-12-21-20(14-19)22(25-23(27)26(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h1,7-12,14-16,24H,13H2,2-5H3
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308098
PNG
(6-Allylamino-1-isopropyl-4-(4-isopropyl-phenyl)-1H...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(C(C)C)c2ccc(NCC=C)cc12
Show InChI InChI=1S/C23H27N3O/c1-6-13-24-19-11-12-21-20(14-19)22(25-23(27)26(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h6-12,14-16,24H,1,13H2,2-5H3
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561202
PNG
(CHEMBL4763307)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1)-c1ccc(Cl)c(O[C@@H]2CCCNC2)c1F |r|
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n/an/a 76n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561205
PNG
(CHEMBL4751488)
Show SMILES OC(=O)Cc1cc(F)ccc1NC(=O)c1cccc(c1F)-c1cc(O[C@@H]2CCCNC2)c(Cl)cc1F |r|
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n/an/a 88n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561204
PNG
(CHEMBL4757124)
Show SMILES OC(=O)Cc1cc(F)ccc1NC(=O)c1cccc(c1)-c1cc(O[C@@H]2CCCNC2)c(Cl)cc1F |r|
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TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561203
PNG
(CHEMBL4752851)
Show SMILES OC(=O)Cc1cc(F)ccc1NC(=O)c1cccc(c1)-c1ccc(Cl)c(O[C@@H]2CCCNC2)c1F |r|
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n/an/a 92n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524345
PNG
(CHEMBL4475961)
Show SMILES NCc1cccc(c1)-c1cccc(c1)C(=O)Nc1ccccc1CC(O)=O
Show InChI InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
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n/an/a 120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CFD expressed in Escherichia coli incubated up to 2 hrs by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308101
PNG
(6-Dipropargylamino-1-isopropyl-4-(4-isopropyl-phen...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(C(C)C)c2ccc(cc12)N(CC#C)CC#C
Show InChI InChI=1S/C26H27N3O/c1-7-15-28(16-8-2)22-13-14-24-23(17-22)25(27-26(30)29(24)19(5)6)21-11-9-20(10-12-21)18(3)4/h1-2,9-14,17-19H,15-16H2,3-6H3
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n/an/a 120n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561199
PNG
(CHEMBL4745252)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1)-c1ccc(Cl)c(OC2CCNCC2)c1
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561198
PNG
(CHEMBL4783334)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1)-c1ccc(Cl)c(OC2CCNC2)c1
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TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561197
PNG
(CHEMBL4791540)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1)-c1ccc(Cl)c(OC2CNC2)c1
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TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308079
PNG
(6-But-2-ynyloxy-1-isopropyl-4-(4-isopropyl-phenyl)...)
Show SMILES CC#CCOc1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C24H26N2O2/c1-6-7-14-28-20-12-13-22-21(15-20)23(25-24(27)26(22)17(4)5)19-10-8-18(9-11-19)16(2)3/h8-13,15-17H,14H2,1-5H3
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n/an/a 170n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308076
PNG
(6-Allyloxy-1-isopropyl-4-(4-isopropyl-phenyl)-1H-q...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(C(C)C)c2ccc(OCC=C)cc12
Show InChI InChI=1S/C23H26N2O2/c1-6-13-27-19-11-12-21-20(14-19)22(24-23(26)25(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h6-12,14-16H,1,13H2,2-5H3
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n/an/a 180n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561201
PNG
(CHEMBL4755411)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1F)-c1ccc(Cl)c(O[C@@H]2CCCNC2)c1 |r|
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TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308099
PNG
(6-(Allyl-methyl-amino)-1-isopropyl-4-(4-isopropyl-...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(=O)n(C(C)C)c2ccc(cc12)N(C)CC=C
Show InChI InChI=1S/C24H29N3O/c1-7-14-26(6)20-12-13-22-21(15-20)23(25-24(28)27(22)17(4)5)19-10-8-18(9-11-19)16(2)3/h7-13,15-17H,1,14H2,2-6H3
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n/an/a 230n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561196
PNG
(CHEMBL4781889)
Show SMILES NCCOc1cc(ccc1Cl)-c1cccc(c1)C(=O)Nc1ccccc1CC(O)=O
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TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561195
PNG
(CHEMBL4743401)
Show SMILES NCc1cc(ccc1Cl)-c1cccc(c1)C(=O)Nc1ccccc1CC(O)=O
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Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308094
PNG
(6-(Ethylamino)-1-isopropyl-4-(4-isopropyl-phenyl)-...)
Show SMILES CCNc1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C22H27N3O/c1-6-23-18-11-12-20-19(13-18)21(24-22(26)25(20)15(4)5)17-9-7-16(8-10-17)14(2)3/h7-15,23H,6H2,1-5H3
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n/an/a 460n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308095
PNG
(6-Diethylamino-1-isopropyl-4-(4-isopropyl-phenyl)-...)
Show SMILES CCN(CC)c1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C24H31N3O/c1-7-26(8-2)20-13-14-22-21(15-20)23(25-24(28)27(22)17(5)6)19-11-9-18(10-12-19)16(3)4/h9-17H,7-8H2,1-6H3
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n/an/a 520n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561200
PNG
(CHEMBL4759141)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1)-c1ccc(Cl)c(OC2CCCNC2)c1
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n/an/a 520n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50524338
PNG
(CHEMBL4468000)
Show SMILES NCc1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1
Show InChI InChI=1S/C22H21NO3/c23-14-16-5-3-8-18(11-16)19-9-4-6-17(12-19)15-26-21-10-2-1-7-20(21)13-22(24)25/h1-12H,13-15,23H2,(H,24,25)
PDB
MMDB

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n/an/a 640n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human factor 11a by TR-FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308096
PNG
(6-(Propylamino)-1-isopropyl-4-(4-isopropyl-phenyl)...)
Show SMILES CCCNc1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C23H29N3O/c1-6-13-24-19-11-12-21-20(14-19)22(25-23(27)26(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h7-12,14-16,24H,6,13H2,1-5H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308073
PNG
(1-Isopropyl-4-(4-isopropyl-phenyl)-6-propoxy-1H-qu...)
Show SMILES CCCOc1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C23H28N2O2/c1-6-13-27-19-11-12-21-20(14-19)22(24-23(26)25(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h7-12,14-16H,6,13H2,1-5H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561193
PNG
(CHEMBL4741728)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1F)-c1ccc(Cl)cc1
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n/an/a 1.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Succinate receptor 1


(Homo sapiens (Human))		BDBM50561192
PNG
(CHEMBL4781545)
Show SMILES OC(=O)Cc1ccccc1NC(=O)c1cccc(c1)-c1ccc(Cl)cc1
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n/an/a 1.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity ass...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01020
BindingDB Entry DOI: 10.7270/Q20K2D8S
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308062
PNG
(1-Isopropyl-4-(4-isopropyl-phenyl)-6-methoxy-1H-qu...)
Show SMILES COc1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)C)c2c1
Show InChI InChI=1S/C21H24N2O2/c1-13(2)15-6-8-16(9-7-15)20-18-12-17(25-5)10-11-19(18)23(14(3)4)21(24)22-20/h6-14H,1-5H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
Extracellular calcium-sensing receptor


(Homo sapiens (Human))		BDBM50308067
PNG
(4-(4-tert-Butyl-phenyl)-1-isopropyl-6-methoxy-1H-q...)
Show SMILES COc1ccc2n(C(C)C)c(=O)nc(-c3ccc(cc3)C(C)(C)C)c2c1
Show InChI InChI=1S/C22H26N2O2/c1-14(2)24-19-12-11-17(26-6)13-18(19)20(23-21(24)25)15-7-9-16(10-8-15)22(3,4)5/h7-14H,1-6H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by...

J Med Chem 53: 2250-63 (2010)


Article DOI: 10.1021/jm901811v
BindingDB Entry DOI: 10.7270/Q2Q240BT
More data for this
Ligand-Target Pair
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