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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1727.1
BDBM50254347

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

Found 2 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))
BDBM50254347
PNG
(CHEMBL4076542)
Show SMILES CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)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)NC(CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C80H143N25O17/c1-10-50(94-66(112)51(29-20-34-90-77(84)85)96-70(116)56(37-43(2)3)93-46(7)107)65(111)101-58(40-48-25-16-12-17-26-48)71(117)102-59(41-49-27-18-13-19-28-49)72(118)103-60(42-62(82)109)73(119)100-57(38-44(4)5)74(120)105-80(8,9)76(122)104-63(45(6)106)75(121)98-53(31-22-36-92-79(88)89)67(113)97-54(32-33-61(81)108)69(115)95-52(30-21-35-91-78(86)87)68(114)99-55(64(83)110)39-47-23-14-11-15-24-47/h43-45,47-60,63,106H,10-42H2,1-9H3,(H2,81,108)(H2,82,109)(H2,83,110)(H,93,107)(H,94,112)(H,95,115)(H,96,116)(H,97,113)(H,98,121)(H,99,114)(H,100,119)(H,101,111)(H,102,117)(H,103,118)(H,104,122)(H,105,120)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t45-,50?,51+,52+,53+,54+,55?,56+,57+,58?,59?,60+,63+/m1/s1
PDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company, Ltd., Fujisawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method


ACS Med Chem Lett 8: 628-631 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00047
BindingDB Entry DOI: 10.7270/Q2W37ZS8
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50254347
PNG
(CHEMBL4076542)
Show SMILES CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)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)NC(CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C80H143N25O17/c1-10-50(94-66(112)51(29-20-34-90-77(84)85)96-70(116)56(37-43(2)3)93-46(7)107)65(111)101-58(40-48-25-16-12-17-26-48)71(117)102-59(41-49-27-18-13-19-28-49)72(118)103-60(42-62(82)109)73(119)100-57(38-44(4)5)74(120)105-80(8,9)76(122)104-63(45(6)106)75(121)98-53(31-22-36-92-79(88)89)67(113)97-54(32-33-61(81)108)69(115)95-52(30-21-35-91-78(86)87)68(114)99-55(64(83)110)39-47-23-14-11-15-24-47/h43-45,47-60,63,106H,10-42H2,1-9H3,(H2,81,108)(H2,82,109)(H2,83,110)(H,93,107)(H,94,112)(H,95,115)(H,96,116)(H,97,113)(H,98,121)(H,99,114)(H,100,119)(H,101,111)(H,102,117)(H,103,118)(H,104,122)(H,105,120)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t45-,50?,51+,52+,53+,54+,55?,56+,57+,58?,59?,60+,63+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 6.40n/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company, Ltd., Fujisawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method


ACS Med Chem Lett 8: 628-631 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00047
BindingDB Entry DOI: 10.7270/Q2W37ZS8
More data for this
Ligand-Target Pair