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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1838.2
BDBM50254294

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))
BDBM50254294
PNG
(CHEMBL4099784)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(CC1CCCCC1)NC(=O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CO)NC(C)=O)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/C83H144N28O19/c1-44(2)35-57(76(127)110-83(6,7)79(130)109-65(46(4)113)77(128)102-54(29-20-34-96-82(91)92)68(119)101-55(30-31-63(84)115)71(122)100-53(28-19-33-95-81(89)90)69(120)103-56(66(86)117)36-48-21-12-9-13-22-48)104-75(126)61(40-64(85)116)108-73(124)59(38-50-25-16-11-17-26-50)105-72(123)58(37-49-23-14-10-15-24-49)106-74(125)60(39-51-41-93-43-97-51)107-70(121)52(27-18-32-94-80(87)88)99-67(118)45(3)111(8)78(129)62(42-112)98-47(5)114/h41,43-46,48-50,52-62,65,112-113H,9-40,42H2,1-8H3,(H2,84,115)(H2,85,116)(H2,86,117)(H,93,97)(H,98,114)(H,99,118)(H,100,122)(H,101,119)(H,102,128)(H,103,120)(H,104,126)(H,105,123)(H,106,125)(H,107,121)(H,108,124)(H,109,130)(H,110,127)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t45-,46-,52+,53+,54+,55+,56?,57+,58?,59?,60+,61+,62+,65+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.80n/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))
BDBM50254294
PNG
(CHEMBL4099784)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(CC1CCCCC1)NC(=O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CO)NC(C)=O)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/C83H144N28O19/c1-44(2)35-57(76(127)110-83(6,7)79(130)109-65(46(4)113)77(128)102-54(29-20-34-96-82(91)92)68(119)101-55(30-31-63(84)115)71(122)100-53(28-19-33-95-81(89)90)69(120)103-56(66(86)117)36-48-21-12-9-13-22-48)104-75(126)61(40-64(85)116)108-73(124)59(38-50-25-16-11-17-26-50)105-72(123)58(37-49-23-14-10-15-24-49)106-74(125)60(39-51-41-93-43-97-51)107-70(121)52(27-18-32-94-80(87)88)99-67(118)45(3)111(8)78(129)62(42-112)98-47(5)114/h41,43-46,48-50,52-62,65,112-113H,9-40,42H2,1-8H3,(H2,84,115)(H2,85,116)(H2,86,117)(H,93,97)(H,98,114)(H,99,118)(H,100,122)(H,101,119)(H,102,128)(H,103,120)(H,104,126)(H,105,123)(H,106,125)(H,107,121)(H,108,124)(H,109,130)(H,110,127)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t45-,46-,52+,53+,54+,55+,56?,57+,58?,59?,60+,61+,62+,65+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.590n/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