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PubMed code 20510609

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322836
PNG
(CHEMBL1210244 | rac-N-(3-methyl-1-(piperidin-1-yl)...)
Show SMILES CCC(C)(CCN1CCCCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H43N3O2/c1-4-29(2,17-20-31-18-11-6-12-19-31)32(28(34)23-13-7-5-8-14-23)22-25-21-24-15-9-10-16-26(24)30(3)27(25)33/h9-10,15-16,21,23H,4-8,11-14,17-20,22H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322839
PNG
(CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...)
Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322837
PNG
(CHEMBL1210311 | rac-N-(1-(4-fluoropiperidin-1-yl)-...)
Show SMILES CCC(C)(CCN1CCC(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H42FN3O2/c1-4-29(2,16-19-32-17-14-25(30)15-18-32)33(28(35)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-26(23)31(3)27(24)34/h8-9,12-13,20,22,25H,4-7,10-11,14-19,21H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322842
PNG
(CHEMBL1210177 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES CN1CCN(CC1)C1(CN(Cc2cc3ccccc3n(C)c2=O)C(=O)C2CCCCC2)CCCCC1
Show InChI InChI=1S/C30H44N4O2/c1-31-17-19-34(20-18-31)30(15-9-4-10-16-30)23-33(29(36)24-11-5-3-6-12-24)22-26-21-25-13-7-8-14-27(25)32(2)28(26)35/h7-8,13-14,21,24H,3-6,9-12,15-20,22-23H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322838
PNG
(CHEMBL1210312 | rac-N-(1-(4,4-difluoropiperidin-1-...)
Show SMILES CCC(C)(CCN1CCC(F)(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H41F2N3O2/c1-4-28(2,14-17-33-18-15-29(30,31)16-19-33)34(27(36)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)32(3)26(24)35/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322839
PNG
(CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...)
Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322839
PNG
(CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...)
Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322834
PNG
(CHEMBL1210242 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES Cn1c2ccccc2cc(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCCCC2)c1=O
Show InChI InChI=1S/C28H41N3O2/c1-28(2,16-19-30-17-10-5-11-18-30)31(27(33)22-12-6-4-7-13-22)21-24-20-23-14-8-9-15-25(23)29(3)26(24)32/h8-9,14-15,20,22H,4-7,10-13,16-19,21H2,1-3H3
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322840
PNG
(CHEMBL1210411 | rac-N-(3-ethyl-1-morpholinopentan-...)
Show SMILES CCC(CC)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H43N3O3/c1-4-29(5-2,15-16-31-17-19-35-20-18-31)32(28(34)23-11-7-6-8-12-23)22-25-21-24-13-9-10-14-26(24)30(3)27(25)33/h9-10,13-14,21,23H,4-8,11-12,15-20,22H2,1-3H3
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n/an/a 103n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322835
PNG
(CHEMBL1210243 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES Cn1c2ccccc2cc(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCOCC2)c1=O
Show InChI InChI=1S/C27H39N3O3/c1-27(2,13-14-29-15-17-33-18-16-29)30(26(32)21-9-5-4-6-10-21)20-23-19-22-11-7-8-12-24(22)28(3)25(23)31/h7-8,11-12,19,21H,4-6,9-10,13-18,20H2,1-3H3
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n/an/a 144n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322833
PNG
(CHEMBL1210241 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES Cn1c2ccccc2cc(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCCC2)c1=O
Show InChI InChI=1S/C27H39N3O2/c1-27(2,15-18-29-16-9-10-17-29)30(26(32)21-11-5-4-6-12-21)20-23-19-22-13-7-8-14-24(22)28(3)25(23)31/h7-8,13-14,19,21H,4-6,9-12,15-18,20H2,1-3H3
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n/an/a 326n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322841
PNG
(CHEMBL1210412 | rac-N-((1-methyl-2-oxo-1,2-dihydro...)
Show SMILES Cn1c2ccccc2cc(CN(C(=O)C2CCCCC2)C2(CCN3CCOCC3)CCCCC2)c1=O
Show InChI InChI=1S/C30H43N3O3/c1-31-27-13-7-6-12-25(27)22-26(28(31)34)23-33(29(35)24-10-4-2-5-11-24)30(14-8-3-9-15-30)16-17-32-18-20-36-21-19-32/h6-7,12-13,22,24H,2-5,8-11,14-21,23H2,1H3
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n/an/a 398n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322832
PNG
(CHEMBL1210179 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES CC(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C26H37N3O3/c1-20(12-13-28-14-16-32-17-15-28)29(26(31)21-8-4-3-5-9-21)19-23-18-22-10-6-7-11-24(22)27(2)25(23)30/h6-7,10-11,18,20-21H,3-5,8-9,12-17,19H2,1-2H3
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n/an/a 725n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322831
PNG
(CHEMBL1210178 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES CC(CCN1CCCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C26H37N3O2/c1-20(14-17-28-15-8-9-16-28)29(26(31)21-10-4-3-5-11-21)19-23-18-22-12-6-7-13-24(22)27(2)25(23)30/h6-7,12-13,18,20-21H,3-5,8-11,14-17,19H2,1-2H3
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n/an/a 1.58E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%