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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1866.2
BDBM50451000

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))
BDBM50451000
PNG
(CHEMBL4203253)
Show SMILES CC(C)C[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(=O)CO)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/C84H144N28O20/c1-45(2)35-56(76(128)111-84(4,5)80(132)110-66(46(3)115)78(130)103-53(27-17-33-97-83(92)93)68(120)101-54(29-30-63(85)116)71(123)100-51(25-15-31-95-81(88)89)69(121)104-55(67(87)119)36-47-19-9-6-10-20-47)105-75(127)60(40-64(86)117)109-73(125)58(38-49-23-13-8-14-24-49)106-72(124)57(37-48-21-11-7-12-22-48)107-74(126)59(39-50-41-94-44-98-50)108-70(122)52(26-16-32-96-82(90)91)102-77(129)62-28-18-34-112(62)79(131)61(42-113)99-65(118)43-114/h41,44-49,51-62,66,113-115H,6-40,42-43H2,1-5H3,(H2,85,116)(H2,86,117)(H2,87,119)(H,94,98)(H,99,118)(H,100,123)(H,101,120)(H,102,129)(H,103,130)(H,104,121)(H,105,127)(H,106,124)(H,107,126)(H,108,122)(H,109,125)(H,110,132)(H,111,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,66+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method


Bioorg Med Chem 25: 5718-5725 (2017)


Article DOI: 10.1016/j.bmc.2017.08.044
BindingDB Entry DOI: 10.7270/Q23X8969
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50451000
PNG
(CHEMBL4203253)
Show SMILES CC(C)C[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(=O)CO)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/C84H144N28O20/c1-45(2)35-56(76(128)111-84(4,5)80(132)110-66(46(3)115)78(130)103-53(27-17-33-97-83(92)93)68(120)101-54(29-30-63(85)116)71(123)100-51(25-15-31-95-81(88)89)69(121)104-55(67(87)119)36-47-19-9-6-10-20-47)105-75(127)60(40-64(86)117)109-73(125)58(38-49-23-13-8-14-24-49)106-72(124)57(37-48-21-11-7-12-22-48)107-74(126)59(39-50-41-94-44-98-50)108-70(122)52(26-16-32-96-82(90)91)102-77(129)62-28-18-34-112(62)79(131)61(42-113)99-65(118)43-114/h41,44-49,51-62,66,113-115H,6-40,42-43H2,1-5H3,(H2,85,116)(H2,86,117)(H2,87,119)(H,94,98)(H,99,118)(H,100,123)(H,101,120)(H,102,129)(H,103,130)(H,104,121)(H,105,127)(H,106,124)(H,107,126)(H,108,122)(H,109,125)(H,110,132)(H,111,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,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 0.590n/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 12...


Bioorg Med Chem 25: 5718-5725 (2017)


Article DOI: 10.1016/j.bmc.2017.08.044
BindingDB Entry DOI: 10.7270/Q23X8969
More data for this
Ligand-Target Pair