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Compile Data Set for Download or QSAR

Found 18 hits of ic50 for UniProtKB: Q96LB2   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340753
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(CCCN3CCOCC3)Cc3c(Cl)cncc3Cl)CC2)cc1
Show InChI InChI=1S/C31H39Cl3N8O2/c32-25-4-2-24(3-5-25)6-8-36-31-37-9-7-29(38-31)41-14-12-40(13-15-41)23-30(43)42(11-1-10-39-16-18-44-19-17-39)22-26-27(33)20-35-21-28(26)34/h2-5,7,9,20-21H,1,6,8,10-19,22-23H2,(H,36,37,38)
KEGG

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n/an/a 14n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340743
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(Cc3ccco3)Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C29H32ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h1-8,10-12,14,19H,9,13,15-18,20-22H2,(H,32,33,34)
KEGG

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n/an/a 20n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340744
PNG
(CHEMBL1762699 | N-benzyl-2-(4-(2-(4-chlorophenethy...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C31H34ClN7O/c32-28-8-6-25(7-9-28)12-16-34-31-35-17-13-29(36-31)38-20-18-37(19-21-38)24-30(40)39(22-26-4-2-1-3-5-26)23-27-10-14-33-15-11-27/h1-11,13-15,17H,12,16,18-24H2,(H,34,35,36)
KEGG

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n/an/a 22n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340745
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(Cc3ccncc3)Cc3c(Cl)cncc3Cl)CC2)cc1
Show InChI InChI=1S/C30H31Cl3N8O/c31-24-3-1-22(2-4-24)7-11-36-30-37-12-8-28(38-30)40-15-13-39(14-16-40)21-29(42)41(19-23-5-9-34-10-6-23)20-25-26(32)17-35-18-27(25)33/h1-6,8-10,12,17-18H,7,11,13-16,19-21H2,(H,36,37,38)
KEGG

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n/an/a 24n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340746
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(CC3CCCO3)Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C29H36ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h3-8,10-12,14,26H,1-2,9,13,15-22H2,(H,32,33,34)
KEGG

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n/an/a 40n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340753
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(CCCN3CCOCC3)Cc3c(Cl)cncc3Cl)CC2)cc1
Show InChI InChI=1S/C31H39Cl3N8O2/c32-25-4-2-24(3-5-25)6-8-36-31-37-9-7-29(38-31)41-14-12-40(13-15-41)23-30(43)42(11-1-10-39-16-18-44-19-17-39)22-26-27(33)20-35-21-28(26)34/h2-5,7,9,20-21H,1,6,8,10-19,22-23H2,(H,36,37,38)
KEGG

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n/an/a 50n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Antagonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay


Bioorg Med Chem 22: 5831-7 (2014)


BindingDB Entry DOI: 10.7270/Q27P92CV
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340750
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES CCN(Cc1c(Cl)cncc1Cl)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C26H30Cl3N7O/c1-2-35(17-21-22(28)15-30-16-23(21)29)25(37)18-34-11-13-36(14-12-34)24-8-10-32-26(33-24)31-9-7-19-3-5-20(27)6-4-19/h3-6,8,10,15-16H,2,7,9,11-14,17-18H2,1H3,(H,31,32,33)
KEGG

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n/an/a 77n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340747
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES COCCCN(Cc1ccncc1)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C28H36ClN7O2/c1-38-20-2-15-36(21-24-7-11-30-12-8-24)27(37)22-34-16-18-35(19-17-34)26-10-14-32-28(33-26)31-13-9-23-3-5-25(29)6-4-23/h3-8,10-12,14H,2,9,13,15-22H2,1H3,(H,31,32,33)
KEGG

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n/an/a 88n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340751
PNG
(CHEMBL1762705 | N-((3-bromopyridin-4-yl)methyl)-2-...)
Show SMILES CCN(Cc1ccncc1Br)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C26H31BrClN7O/c1-2-34(18-21-8-10-29-17-23(21)27)25(36)19-33-13-15-35(16-14-33)24-9-12-31-26(32-24)30-11-7-20-3-5-22(28)6-4-20/h3-6,8-10,12,17H,2,7,11,13-16,18-19H2,1H3,(H,30,31,32)
KEGG

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n/an/a 108n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340748
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES CCN(Cc1ccncc1)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C26H32ClN7O/c1-2-33(19-22-7-11-28-12-8-22)25(35)20-32-15-17-34(18-16-32)24-10-14-30-26(31-24)29-13-9-21-3-5-23(27)6-4-21/h3-8,10-12,14H,2,9,13,15-20H2,1H3,(H,29,30,31)
KEGG

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n/an/a 244n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340749
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N(CC3CC3)Cc3ccncc3)CC2)cc1
Show InChI InChI=1S/C28H34ClN7O/c29-25-5-3-22(4-6-25)9-13-31-28-32-14-10-26(33-28)35-17-15-34(16-18-35)21-27(37)36(19-23-1-2-23)20-24-7-11-30-12-8-24/h3-8,10-12,14,23H,1-2,9,13,15-21H2,(H,31,32,33)
KEGG

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n/an/a 295n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340741
PNG
(4-(2-(2-(4-chlorophenethylamino)pyrimidin-4-ylamin...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2ccnc(NCCc3ccc(Cl)cc3)n2)cc1
Show InChI InChI=1S/C20H22ClN5O2S/c21-17-5-1-15(2-6-17)10-13-24-20-25-14-11-19(26-20)23-12-9-16-3-7-18(8-4-16)29(22,27)28/h1-8,11,14H,9-10,12-13H2,(H2,22,27,28)(H2,23,24,25,26)
KEGG

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n/an/a 301n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340752
PNG
(CHEMBL1762706 | N-benzyl-2-(4-(2-(4-chlorophenethy...)
Show SMILES CCN(Cc1ccccc1)C(=O)CN1CCN(CC1)c1ccnc(NCCc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C27H33ClN6O/c1-2-33(20-23-6-4-3-5-7-23)26(35)21-32-16-18-34(19-17-32)25-13-15-30-27(31-25)29-14-12-22-8-10-24(28)11-9-22/h3-11,13,15H,2,12,14,16-21H2,1H3,(H,29,30,31)
KEGG

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n/an/a 330n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340738
PNG
(1-(2-(4-chlorophenethylamino)-4-(pyrrolidin-1-yl)q...)
Show SMILES CC(CN(C)C)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2nc(NCCc3ccc(Cl)cc3)nc(N3CCCC3)c2c1
Show InChI InChI=1S/C31H42ClN7O3S/c1-22(21-37(2)3)34-30(40)24-13-18-39(19-14-24)43(41,42)26-10-11-28-27(20-26)29(38-16-4-5-17-38)36-31(35-28)33-15-12-23-6-8-25(32)9-7-23/h6-11,20,22,24H,4-5,12-19,21H2,1-3H3,(H,34,40)(H,33,35,36)
KEGG

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n/an/a 530n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340740
PNG
(4-(2-(2-(4-chlorophenethylamino)quinazolin-4-ylami...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(NCCc3ccc(Cl)cc3)nc3ccccc23)cc1
Show InChI InChI=1S/C24H24ClN5O2S/c25-19-9-5-17(6-10-19)14-16-28-24-29-22-4-2-1-3-21(22)23(30-24)27-15-13-18-7-11-20(12-8-18)33(26,31)32/h1-12H,13-16H2,(H2,26,31,32)(H2,27,28,29,30)
KEGG

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



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340742
PNG
(2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)pip...)
Show SMILES Clc1ccc(CCNc2nccc(n2)N2CCN(CC(=O)N3CCCCC3)CC2)cc1
Show InChI InChI=1S/C23H31ClN6O/c24-20-6-4-19(5-7-20)8-10-25-23-26-11-9-21(27-23)29-16-14-28(15-17-29)18-22(31)30-12-2-1-3-13-30/h4-7,9,11H,1-3,8,10,12-18H2,(H,25,26,27)
KEGG

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n/an/a 758n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50497465
PNG
(CHEMBL3343995)
Show SMILES COc1ccccc1C(=O)\C=C1/C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H29NO2/c1-32-27-15-9-8-14-24(27)26(31)20-25-21-16-18-30(19-17-21)29(25)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,20-21,28-29H,16-19H2,1H3/b25-20+
KEGG

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n/an/a 800n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Antagonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay


Bioorg Med Chem 22: 5831-7 (2014)


BindingDB Entry DOI: 10.7270/Q27P92CV
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50340739
PNG
(CHEMBL1762694 | N-(4-chlorophenethyl)-4-(pyrrolidi...)
Show SMILES Clc1ccc(CCNc2nc(N3CCCC3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H21ClN4/c21-16-9-7-15(8-10-16)11-12-22-20-23-18-6-2-1-5-17(18)19(24-20)25-13-3-4-14-25/h1-2,5-10H,3-4,11-14H2,(H,22,23,24)
KEGG

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n/an/a 8.06E+3n/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay


Bioorg Med Chem Lett 21: 2102-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.138
BindingDB Entry DOI: 10.7270/Q2D21XW7
More data for this
Ligand-Target Pair