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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Neuropeptide S receptor' and Ligand = 'BDBM50443391'   
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))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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PubMed
48n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human NPSR by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02223
BindingDB Entry DOI: 10.7270/Q2NG4VKT
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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n/an/a 5.30n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered sal...


J Med Chem 56: 9045-56 (2013)


Article DOI: 10.1021/jm400904m
BindingDB Entry DOI: 10.7270/Q2NG4S3Q
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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n/an/a 14n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 ...


J Med Chem 56: 9045-56 (2013)


Article DOI: 10.1021/jm400904m
BindingDB Entry DOI: 10.7270/Q2NG4S3Q
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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n/an/a 25n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr10-NPS from human neuropeptide S receptor expressed in CHO cells after 1.5 hrs by liquid scintillation counting


J Med Chem 56: 9045-56 (2013)


Article DOI: 10.1021/jm400904m
BindingDB Entry DOI: 10.7270/Q2NG4S3Q
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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PubMed
n/an/a 28n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intracellular calcium level by cell based assay


J Med Chem 56: 9045-56 (2013)


Article DOI: 10.1021/jm400904m
BindingDB Entry DOI: 10.7270/Q2NG4S3Q
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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Article
PubMed
n/an/a 48n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr10-NPS from neuropeptide S receptor (unknown origin)


J Med Chem 56: 9045-56 (2013)


Article DOI: 10.1021/jm400904m
BindingDB Entry DOI: 10.7270/Q2NG4S3Q
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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CHEMBL
MCE
PC cid
PC sid
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Article
PubMed
n/an/a 420n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...


J Med Chem 56: 9045-56 (2013)


Article DOI: 10.1021/jm400904m
BindingDB Entry DOI: 10.7270/Q2NG4S3Q
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))
BDBM50443391
PNG
(CHEMBL469695)
Show SMILES Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
Reactome pathway
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CHEMBL
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PC cid
PC sid
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Article
PubMed
n/an/a 420n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Antagonist activity at neuropeptide S receptor (unknown origin) assessed as cAMP level by cell based assay


J Med Chem 56: 9045-56 (2013)


Article DOI: 10.1021/jm400904m
BindingDB Entry DOI: 10.7270/Q2NG4S3Q
More data for this
Ligand-Target Pair