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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1810.1
BDBM50254360

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))
BDBM50254360
PNG
(CHEMBL4073606)
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)CNC(=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/C81H140N28O19/c1-43(2)33-55(75(126)109-81(5,6)77(128)108-64(44(3)111)76(127)101-52(27-18-32-94-80(89)90)68(119)100-53(28-29-61(82)113)70(121)99-51(26-17-31-93-79(87)88)69(120)102-54(65(84)116)34-46-19-10-7-11-20-46)103-74(125)59(38-62(83)114)107-72(123)57(36-48-23-14-9-15-24-48)104-71(122)56(35-47-21-12-8-13-22-47)105-73(124)58(37-49-39-91-42-96-49)106-67(118)50(25-16-30-92-78(85)86)98-63(115)40-95-66(117)60(41-110)97-45(4)112/h39,42-44,46-48,50-60,64,110-111H,7-38,40-41H2,1-6H3,(H2,82,113)(H2,83,114)(H2,84,116)(H,91,96)(H,95,117)(H,97,112)(H,98,115)(H,99,121)(H,100,119)(H,101,127)(H,102,120)(H,103,125)(H,104,122)(H,105,124)(H,106,118)(H,107,123)(H,108,128)(H,109,126)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t44-,50+,51+,52+,53+,54?,55+,56?,57?,58+,59+,60+,64+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.80n/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))
BDBM50254360
PNG
(CHEMBL4073606)
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)CNC(=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/C81H140N28O19/c1-43(2)33-55(75(126)109-81(5,6)77(128)108-64(44(3)111)76(127)101-52(27-18-32-94-80(89)90)68(119)100-53(28-29-61(82)113)70(121)99-51(26-17-31-93-79(87)88)69(120)102-54(65(84)116)34-46-19-10-7-11-20-46)103-74(125)59(38-62(83)114)107-72(123)57(36-48-23-14-9-15-24-48)104-71(122)56(35-47-21-12-8-13-22-47)105-73(124)58(37-49-39-91-42-96-49)106-67(118)50(25-16-30-92-78(85)86)98-63(115)40-95-66(117)60(41-110)97-45(4)112/h39,42-44,46-48,50-60,64,110-111H,7-38,40-41H2,1-6H3,(H2,82,113)(H2,83,114)(H2,84,116)(H,91,96)(H,95,117)(H,97,112)(H,98,115)(H,99,121)(H,100,119)(H,101,127)(H,102,120)(H,103,125)(H,104,122)(H,105,124)(H,106,118)(H,107,123)(H,108,128)(H,109,126)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t44-,50+,51+,52+,53+,54?,55+,56?,57?,58+,59+,60+,64+/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 1.30n/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