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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 446.6
BDBM42539
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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 Y receptor type 2


(Homo sapiens (Human))
BDBM42539
PNG
(4-(Hydroxy-diphenyl-methyl)-piperidine-1-carbothio...)
Show SMILES CCOc1ccc(NC(=S)N2CCC(CC2)C(O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)
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Article
PubMed
n/an/a 190n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at NPYY2 receptor (unknown origin) by cAMP biosensor assay


Bioorg Med Chem Lett 24: 430-41 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.061
BindingDB Entry DOI: 10.7270/Q2H133HQ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM42539
PNG
(4-(Hydroxy-diphenyl-methyl)-piperidine-1-carbothio...)
Show SMILES CCOc1ccc(NC(=S)N2CCC(CC2)C(O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)
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n/an/a 190n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at neuropeptide Y receptor Y2


Bioorg Med Chem Lett 22: 3916-20 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.107
BindingDB Entry DOI: 10.7270/Q2WH2R15
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM42539
PNG
(4-(Hydroxy-diphenyl-methyl)-piperidine-1-carbothio...)
Show SMILES CCOc1ccc(NC(=S)N2CCC(CC2)C(O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)
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n/an/a 200n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting


Bioorg Med Chem Lett 21: 5552-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.136
BindingDB Entry DOI: 10.7270/Q2R49R5K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM42539
PNG
(4-(Hydroxy-diphenyl-methyl)-piperidine-1-carbothio...)
Show SMILES CCOc1ccc(NC(=S)N2CCC(CC2)C(O)(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)
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PCBioAssay
n/an/a>3.50E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2Q81BGP
More data for this
Ligand-Target Pair