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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1541.8
BDBM50442554

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 1


(Homo sapiens (Human))
BDBM50442554
PNG
(CHEMBL2440926)
Show SMILES NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:26.26,80.83|
Show InChI InChI=1S/C82H112N18O12/c83-45-54-100(55-52-88-71(105)35-15-13-33-69(103)86-46-17-19-48-92-81(111)98-79(84)90-50-21-31-67(75(107)94-57-59-37-41-65(101)42-38-59)96-77(109)73(61-23-5-1-6-24-61)62-25-7-2-8-26-62)56-53-89-72(106)36-16-14-34-70(104)87-47-18-20-49-93-82(112)99-80(85)91-51-22-32-68(76(108)95-58-60-39-43-66(102)44-40-60)97-78(110)74(63-27-9-3-10-28-63)64-29-11-4-12-30-64/h1-12,23-30,37-44,67-68,73-74,101-102H,13-22,31-36,45-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112)/t67-,68-/m1/s1
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Article
PubMed
42n/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 4


(Homo sapiens (Human))
BDBM50442554
PNG
(CHEMBL2440926)
Show SMILES NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:26.26,80.83|
Show InChI InChI=1S/C82H112N18O12/c83-45-54-100(55-52-88-71(105)35-15-13-33-69(103)86-46-17-19-48-92-81(111)98-79(84)90-50-21-31-67(75(107)94-57-59-37-41-65(101)42-38-59)96-77(109)73(61-23-5-1-6-24-61)62-25-7-2-8-26-62)56-53-89-72(106)36-16-14-34-70(104)87-47-18-20-49-93-82(112)99-80(85)91-51-22-32-68(76(108)95-58-60-39-43-66(102)44-40-60)97-78(110)74(63-27-9-3-10-28-63)64-29-11-4-12-30-64/h1-12,23-30,37-44,67-68,73-74,101-102H,13-22,31-36,45-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112)/t67-,68-/m1/s1
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PubMed
550n/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))
BDBM50442554
PNG
(CHEMBL2440926)
Show SMILES NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:26.26,80.83|
Show InChI InChI=1S/C82H112N18O12/c83-45-54-100(55-52-88-71(105)35-15-13-33-69(103)86-46-17-19-48-92-81(111)98-79(84)90-50-21-31-67(75(107)94-57-59-37-41-65(101)42-38-59)96-77(109)73(61-23-5-1-6-24-61)62-25-7-2-8-26-62)56-53-89-72(106)36-16-14-34-70(104)87-47-18-20-49-93-82(112)99-80(85)91-51-22-32-68(76(108)95-58-60-39-43-66(102)44-40-60)97-78(110)74(63-27-9-3-10-28-63)64-29-11-4-12-30-64/h1-12,23-30,37-44,67-68,73-74,101-102H,13-22,31-36,45-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112)/t67-,68-/m1/s1
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Article
PubMed
1.00E+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))
BDBM50442554
PNG
(CHEMBL2440926)
Show SMILES NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:26.26,80.83|
Show InChI InChI=1S/C82H112N18O12/c83-45-54-100(55-52-88-71(105)35-15-13-33-69(103)86-46-17-19-48-92-81(111)98-79(84)90-50-21-31-67(75(107)94-57-59-37-41-65(101)42-38-59)96-77(109)73(61-23-5-1-6-24-61)62-25-7-2-8-26-62)56-53-89-72(106)36-16-14-34-70(104)87-47-18-20-49-93-82(112)99-80(85)91-51-22-32-68(76(108)95-58-60-39-43-66(102)44-40-60)97-78(110)74(63-27-9-3-10-28-63)64-29-11-4-12-30-64/h1-12,23-30,37-44,67-68,73-74,101-102H,13-22,31-36,45-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112)/t67-,68-/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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 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