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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1758.0
BDBM50442545

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))
BDBM50442545
PNG
(CHEMBL2440916)
Show SMILES CCC(=O)NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C93H116N18O17/c1-2-79(114)96-45-52-111(53-46-97-82(115)71-31-35-73(36-32-71)84(117)99-48-55-125-59-61-127-57-50-103-92(123)109-90(94)101-43-15-25-77(86(119)105-63-65-27-39-75(112)40-28-65)107-88(121)80(67-17-7-3-8-18-67)68-19-9-4-10-20-68)54-47-98-83(116)72-33-37-74(38-34-72)85(118)100-49-56-126-60-62-128-58-51-104-93(124)110-91(95)102-44-16-26-78(87(120)106-64-66-29-41-76(113)42-30-66)108-89(122)81(69-21-11-5-12-22-69)70-23-13-6-14-24-70/h3-14,17-24,27-42,77-78,80-81,112-113H,2,15-16,25-26,43-64H2,1H3,(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H4,94,101,103,109,123)(H4,95,102,104,110,124)/t77-,78-/m1/s1
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Article
PubMed
64n/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))
BDBM50442545
PNG
(CHEMBL2440916)
Show SMILES CCC(=O)NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C93H116N18O17/c1-2-79(114)96-45-52-111(53-46-97-82(115)71-31-35-73(36-32-71)84(117)99-48-55-125-59-61-127-57-50-103-92(123)109-90(94)101-43-15-25-77(86(119)105-63-65-27-39-75(112)40-28-65)107-88(121)80(67-17-7-3-8-18-67)68-19-9-4-10-20-68)54-47-98-83(116)72-33-37-74(38-34-72)85(118)100-49-56-126-60-62-128-58-51-104-93(124)110-91(95)102-44-16-26-78(87(120)106-64-66-29-41-76(113)42-30-66)108-89(122)81(69-21-11-5-12-22-69)70-23-13-6-14-24-70/h3-14,17-24,27-42,77-78,80-81,112-113H,2,15-16,25-26,43-64H2,1H3,(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H4,94,101,103,109,123)(H4,95,102,104,110,124)/t77-,78-/m1/s1
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110n/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))
BDBM50442545
PNG
(CHEMBL2440916)
Show SMILES CCC(=O)NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C93H116N18O17/c1-2-79(114)96-45-52-111(53-46-97-82(115)71-31-35-73(36-32-71)84(117)99-48-55-125-59-61-127-57-50-103-92(123)109-90(94)101-43-15-25-77(86(119)105-63-65-27-39-75(112)40-28-65)107-88(121)80(67-17-7-3-8-18-67)68-19-9-4-10-20-68)54-47-98-83(116)72-33-37-74(38-34-72)85(118)100-49-56-126-60-62-128-58-51-104-93(124)110-91(95)102-44-16-26-78(87(120)106-64-66-29-41-76(113)42-30-66)108-89(122)81(69-21-11-5-12-22-69)70-23-13-6-14-24-70/h3-14,17-24,27-42,77-78,80-81,112-113H,2,15-16,25-26,43-64H2,1H3,(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H4,94,101,103,109,123)(H4,95,102,104,110,124)/t77-,78-/m1/s1
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410n/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 5


(Homo sapiens (Human))
BDBM50442545
PNG
(CHEMBL2440916)
Show SMILES CCC(=O)NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C93H116N18O17/c1-2-79(114)96-45-52-111(53-46-97-82(115)71-31-35-73(36-32-71)84(117)99-48-55-125-59-61-127-57-50-103-92(123)109-90(94)101-43-15-25-77(86(119)105-63-65-27-39-75(112)40-28-65)107-88(121)80(67-17-7-3-8-18-67)68-19-9-4-10-20-68)54-47-98-83(116)72-33-37-74(38-34-72)85(118)100-49-56-126-60-62-128-58-51-104-93(124)110-91(95)102-44-16-26-78(87(120)106-64-66-29-41-76(113)42-30-66)108-89(122)81(69-21-11-5-12-22-69)70-23-13-6-14-24-70/h3-14,17-24,27-42,77-78,80-81,112-113H,2,15-16,25-26,43-64H2,1H3,(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H4,94,101,103,109,123)(H4,95,102,104,110,124)/t77-,78-/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
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50442545
PNG
(CHEMBL2440916)
Show SMILES CCC(=O)NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C93H116N18O17/c1-2-79(114)96-45-52-111(53-46-97-82(115)71-31-35-73(36-32-71)84(117)99-48-55-125-59-61-127-57-50-103-92(123)109-90(94)101-43-15-25-77(86(119)105-63-65-27-39-75(112)40-28-65)107-88(121)80(67-17-7-3-8-18-67)68-19-9-4-10-20-68)54-47-98-83(116)72-33-37-74(38-34-72)85(118)100-49-56-126-60-62-128-58-51-104-93(124)110-91(95)102-44-16-26-78(87(120)106-64-66-29-41-76(113)42-30-66)108-89(122)81(69-21-11-5-12-22-69)70-23-13-6-14-24-70/h3-14,17-24,27-42,77-78,80-81,112-113H,2,15-16,25-26,43-64H2,1H3,(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H4,94,101,103,109,123)(H4,95,102,104,110,124)/t77-,78-/m1/s1
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Article
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