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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1520.7
BDBM50535856

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

Found 6 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 4


(Homo sapiens (Human))
BDBM50535856
PNG
(CHEMBL4581302)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
PDB

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Article
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HE...


J Med Chem 59: 6045-58 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00309
BindingDB Entry DOI: 10.7270/Q25T3Q08
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50535856
PNG
(CHEMBL4581302)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
PDB

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>1.00E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK136 from human NPY Y1 receptor expressed in human MCF7 cells by liquid scintillation counting


J Med Chem 59: 6045-58 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00309
BindingDB Entry DOI: 10.7270/Q25T3Q08
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50535856
PNG
(CHEMBL4581302)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
PDB

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PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]propionyl-pNPY from human NPY Y2 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation c...


J Med Chem 59: 6045-58 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00309
BindingDB Entry DOI: 10.7270/Q25T3Q08
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50535856
PNG
(CHEMBL4581302)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]propionyl-pNPY from human NPY Y5 receptor expressed in human HEC1b cells after 120 mins by liquid scintillation counting


J Med Chem 59: 6045-58 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00309
BindingDB Entry DOI: 10.7270/Q25T3Q08
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50535856
PNG
(CHEMBL4581302)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
PDB

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UniChem
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n/an/an/an/a>3.00E+3n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin l...


J Med Chem 59: 6045-58 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00309
BindingDB Entry DOI: 10.7270/Q25T3Q08
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50535856
PNG
(CHEMBL4581302)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
PDB

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antibodypedia
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UniChem
Article
PubMed
n/an/an/an/a>3.00E+3n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated lucifer...


J Med Chem 59: 6045-58 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00309
BindingDB Entry DOI: 10.7270/Q25T3Q08
More data for this
Ligand-Target Pair