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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1699.9
BDBM50466562

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

Found 8 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 2


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
79n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
79n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.59E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY(1 to 36 residues) from human Y5R expressed in HEK293 cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
5.01E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY(1 to 36 residues) from human Y5R expressed in HEK293 cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50466562
PNG
(CHEMBL4276796)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r|
Show InChI InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay


J Med Chem 61: 10519-10530 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01046
BindingDB Entry DOI: 10.7270/Q2ZC85JC
More data for this
Ligand-Target Pair