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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1822.1
BDBM50451011

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))
BDBM50451011
PNG
(CHEMBL4216889)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)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/C82H140N28O19/c1-7-82(6,109-72(124)57(41-48-22-12-9-13-23-48)105-69(121)56(42-49-31-37-93-38-32-49)104-67(119)51(26-17-35-95-79(89)90)101-73(125)60-28-19-39-110(60)75(127)59(44-111)97-46(3)113)77(129)106-58(43-62(85)115)70(122)99-53(24-14-15-33-83)71(123)108-81(4,5)76(128)107-63(45(2)112)74(126)102-52(27-18-36-96-80(91)92)65(117)100-54(29-30-61(84)114)68(120)98-50(25-16-34-94-78(87)88)66(118)103-55(64(86)116)40-47-20-10-8-11-21-47/h31-32,37-38,45,47-48,50-60,63,111-112H,7-30,33-36,39-44,83H2,1-6H3,(H2,84,114)(H2,85,115)(H2,86,116)(H,97,113)(H,98,120)(H,99,122)(H,100,117)(H,101,125)(H,102,126)(H,103,118)(H,104,119)(H,105,121)(H,106,129)(H,107,128)(H,108,123)(H,109,124)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+,82+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.160n/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))
BDBM50451011
PNG
(CHEMBL4216889)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)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/C82H140N28O19/c1-7-82(6,109-72(124)57(41-48-22-12-9-13-23-48)105-69(121)56(42-49-31-37-93-38-32-49)104-67(119)51(26-17-35-95-79(89)90)101-73(125)60-28-19-39-110(60)75(127)59(44-111)97-46(3)113)77(129)106-58(43-62(85)115)70(122)99-53(24-14-15-33-83)71(123)108-81(4,5)76(128)107-63(45(2)112)74(126)102-52(27-18-36-96-80(91)92)65(117)100-54(29-30-61(84)114)68(120)98-50(25-16-34-94-78(87)88)66(118)103-55(64(86)116)40-47-20-10-8-11-21-47/h31-32,37-38,45,47-48,50-60,63,111-112H,7-30,33-36,39-44,83H2,1-6H3,(H2,84,114)(H2,85,115)(H2,86,116)(H,97,113)(H,98,120)(H,99,122)(H,100,117)(H,101,125)(H,102,126)(H,103,118)(H,104,119)(H,105,121)(H,106,129)(H,107,128)(H,108,123)(H,109,124)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+,82+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.140n/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