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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1814.2
BDBM50254307

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))
BDBM50254307
PNG
(CHEMBL4066409)
Show SMILES CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)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/C83H148N26O19/c1-10-51(97-68(117)52(29-20-34-93-80(87)88)99-72(121)57(37-44(2)3)103-76(125)62(43-110)96-47(7)112)67(116)105-59(40-49-25-16-12-17-26-49)73(122)106-60(41-50-27-18-13-19-28-50)74(123)107-61(42-64(85)114)75(124)104-58(38-45(4)5)77(126)109-83(8,9)79(128)108-65(46(6)111)78(127)101-54(31-22-36-95-82(91)92)69(118)100-55(32-33-63(84)113)71(120)98-53(30-21-35-94-81(89)90)70(119)102-56(66(86)115)39-48-23-14-11-15-24-48/h44-46,48-62,65,110-111H,10-43H2,1-9H3,(H2,84,113)(H2,85,114)(H2,86,115)(H,96,112)(H,97,117)(H,98,120)(H,99,121)(H,100,118)(H,101,127)(H,102,119)(H,103,125)(H,104,124)(H,105,116)(H,106,122)(H,107,123)(H,108,128)(H,109,126)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t46-,51?,52+,53+,54+,55+,56?,57-,58+,59?,60?,61+,62-,65+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 23n/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))
BDBM50254307
PNG
(CHEMBL4066409)
Show SMILES CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)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/C83H148N26O19/c1-10-51(97-68(117)52(29-20-34-93-80(87)88)99-72(121)57(37-44(2)3)103-76(125)62(43-110)96-47(7)112)67(116)105-59(40-49-25-16-12-17-26-49)73(122)106-60(41-50-27-18-13-19-28-50)74(123)107-61(42-64(85)114)75(124)104-58(38-45(4)5)77(126)109-83(8,9)79(128)108-65(46(6)111)78(127)101-54(31-22-36-95-82(91)92)69(118)100-55(32-33-63(84)113)71(120)98-53(30-21-35-94-81(89)90)70(119)102-56(66(86)115)39-48-23-14-11-15-24-48/h44-46,48-62,65,110-111H,10-43H2,1-9H3,(H2,84,113)(H2,85,114)(H2,86,115)(H,96,112)(H,97,117)(H,98,120)(H,99,121)(H,100,118)(H,101,127)(H,102,119)(H,103,125)(H,104,124)(H,105,116)(H,106,122)(H,107,123)(H,108,128)(H,109,126)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t46-,51?,52+,53+,54+,55+,56?,57-,58+,59?,60?,61+,62-,65+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.80n/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