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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1539.9
BDBM50442574

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

Found 5 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 1


(Homo sapiens (Human))
BDBM50442574
PNG
(CHEMBL2440917)
Show SMILES [#7]-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1)-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C82H114N20O10/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112)/t67-,68-/m1/s1
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330n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells


Bioorg Med Chem 21: 6303-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.065
BindingDB Entry DOI: 10.7270/Q2J104MN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50442574
PNG
(CHEMBL2440917)
Show SMILES [#7]-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1)-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C82H114N20O10/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112)/t67-,68-/m1/s1
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430n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human MCF7 cells


Bioorg Med Chem 21: 6303-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.065
BindingDB Entry DOI: 10.7270/Q2J104MN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50442574
PNG
(CHEMBL2440917)
Show SMILES [#7]-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1)-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C82H114N20O10/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112)/t67-,68-/m1/s1
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Article
PubMed
3.50E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis


Bioorg Med Chem 21: 6303-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.065
BindingDB Entry DOI: 10.7270/Q2J104MN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50442574
PNG
(CHEMBL2440917)
Show SMILES [#7]-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1)-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C82H114N20O10/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112)/t67-,68-/m1/s1
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PubMed
>5.00E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis


Bioorg Med Chem 21: 6303-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.065
BindingDB Entry DOI: 10.7270/Q2J104MN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50442574
PNG
(CHEMBL2440917)
Show SMILES [#7]-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1)-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6](-c2ccccc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C82H114N20O10/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112)/t67-,68-/m1/s1
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PubMed
>5.00E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Binding affinity to human neuropeptide Y receptor type 5 receptor expressed in HEC-1B cells using Cy5-pNPY by flow cytometric analysis


Bioorg Med Chem 21: 6303-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.065
BindingDB Entry DOI: 10.7270/Q2J104MN
More data for this
Ligand-Target Pair