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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1850.2
BDBM50269142

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))
BDBM50269142
PNG
(CHEMBL4065281)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=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)N[C@@H](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C84H144N28O19/c1-6-7-27-55(76(127)111-84(4,5)80(131)110-66(46(2)114)78(129)104-54(30-19-36-97-83(92)93)68(119)102-56(32-33-64(85)116)71(122)100-52(28-17-34-95-81(88)89)69(120)105-57(67(87)118)38-48-21-11-8-12-22-48)101-75(126)61(42-65(86)117)109-73(124)59(40-50-25-15-10-16-26-50)106-72(123)58(39-49-23-13-9-14-24-49)107-74(125)60(41-51-43-94-45-98-51)108-70(121)53(29-18-35-96-82(90)91)103-77(128)63-31-20-37-112(63)79(130)62(44-113)99-47(3)115/h43,45-46,48-50,52-63,66,113-114H,6-42,44H2,1-5H3,(H2,85,116)(H2,86,117)(H2,87,118)(H,94,98)(H,99,115)(H,100,122)(H,101,126)(H,102,119)(H,103,128)(H,104,129)(H,105,120)(H,106,123)(H,107,125)(H,108,121)(H,109,124)(H,110,131)(H,111,127)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis


Bioorg Med Chem Lett 27: 3829-3832 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.055
BindingDB Entry DOI: 10.7270/Q2MK6GC2
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50269142
PNG
(CHEMBL4065281)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=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)N[C@@H](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C84H144N28O19/c1-6-7-27-55(76(127)111-84(4,5)80(131)110-66(46(2)114)78(129)104-54(30-19-36-97-83(92)93)68(119)102-56(32-33-64(85)116)71(122)100-52(28-17-34-95-81(88)89)69(120)105-57(67(87)118)38-48-21-11-8-12-22-48)101-75(126)61(42-65(86)117)109-73(124)59(40-50-25-15-10-16-26-50)106-72(123)58(39-49-23-13-9-14-24-49)107-74(125)60(41-51-43-94-45-98-51)108-70(121)53(29-18-35-96-82(90)91)103-77(128)63-31-20-37-112(63)79(130)62(44-113)99-47(3)115/h43,45-46,48-50,52-63,66,113-114H,6-42,44H2,1-5H3,(H2,85,116)(H2,86,117)(H2,87,118)(H,94,98)(H,99,115)(H,100,122)(H,101,126)(H,102,119)(H,103,128)(H,104,129)(H,105,120)(H,106,123)(H,107,125)(H,108,121)(H,109,124)(H,110,131)(H,111,127)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.210n/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 27: 3829-3832 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.055
BindingDB Entry DOI: 10.7270/Q2MK6GC2
More data for this
Ligand-Target Pair