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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1581.8
BDBM50442552

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))
BDBM50442552
PNG
(CHEMBL2440913)
Show SMILES NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C86H104N18O12/c87-45-54-104(55-52-92-77(109)67-37-33-65(34-38-67)75(107)90-46-13-15-48-96-85(115)102-83(88)94-50-17-27-71(79(111)98-57-59-29-41-69(105)42-30-59)100-81(113)73(61-19-5-1-6-20-61)62-21-7-2-8-22-62)56-53-93-78(110)68-39-35-66(36-40-68)76(108)91-47-14-16-49-97-86(116)103-84(89)95-51-18-28-72(80(112)99-58-60-31-43-70(106)44-32-60)101-82(114)74(63-23-9-3-10-24-63)64-25-11-4-12-26-64/h1-12,19-26,29-44,71-74,105-106H,13-18,27-28,45-58,87H2,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H4,88,94,96,102,115)(H4,89,95,97,103,116)/t71-,72-/m1/s1
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Article
PubMed
53n/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))
BDBM50442552
PNG
(CHEMBL2440913)
Show SMILES NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C86H104N18O12/c87-45-54-104(55-52-92-77(109)67-37-33-65(34-38-67)75(107)90-46-13-15-48-96-85(115)102-83(88)94-50-17-27-71(79(111)98-57-59-29-41-69(105)42-30-59)100-81(113)73(61-19-5-1-6-20-61)62-21-7-2-8-22-62)56-53-93-78(110)68-39-35-66(36-40-68)76(108)91-47-14-16-49-97-86(116)103-84(89)95-51-18-28-72(80(112)99-58-60-31-43-70(106)44-32-60)101-82(114)74(63-23-9-3-10-24-63)64-25-11-4-12-26-64/h1-12,19-26,29-44,71-74,105-106H,13-18,27-28,45-58,87H2,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H4,88,94,96,102,115)(H4,89,95,97,103,116)/t71-,72-/m1/s1
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210n/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))
BDBM50442552
PNG
(CHEMBL2440913)
Show SMILES NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C86H104N18O12/c87-45-54-104(55-52-92-77(109)67-37-33-65(34-38-67)75(107)90-46-13-15-48-96-85(115)102-83(88)94-50-17-27-71(79(111)98-57-59-29-41-69(105)42-30-59)100-81(113)73(61-19-5-1-6-20-61)62-21-7-2-8-22-62)56-53-93-78(110)68-39-35-66(36-40-68)76(108)91-47-14-16-49-97-86(116)103-84(89)95-51-18-28-72(80(112)99-58-60-31-43-70(106)44-32-60)101-82(114)74(63-23-9-3-10-24-63)64-25-11-4-12-26-64/h1-12,19-26,29-44,71-74,105-106H,13-18,27-28,45-58,87H2,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H4,88,94,96,102,115)(H4,89,95,97,103,116)/t71-,72-/m1/s1
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Article
PubMed
780n/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))
BDBM50442552
PNG
(CHEMBL2440913)
Show SMILES NCCN(CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)c1ccc(cc1)C(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C86H104N18O12/c87-45-54-104(55-52-92-77(109)67-37-33-65(34-38-67)75(107)90-46-13-15-48-96-85(115)102-83(88)94-50-17-27-71(79(111)98-57-59-29-41-69(105)42-30-59)100-81(113)73(61-19-5-1-6-20-61)62-21-7-2-8-22-62)56-53-93-78(110)68-39-35-66(36-40-68)76(108)91-47-14-16-49-97-86(116)103-84(89)95-51-18-28-72(80(112)99-58-60-31-43-70(106)44-32-60)101-82(114)74(63-23-9-3-10-24-63)64-25-11-4-12-26-64/h1-12,19-26,29-44,71-74,105-106H,13-18,27-28,45-58,87H2,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H4,88,94,96,102,115)(H4,89,95,97,103,116)/t71-,72-/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
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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 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