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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1765.1
BDBM50450997

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))
BDBM50450997
PNG
(CHEMBL4202723)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)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/C81H137N25O19/c1-9-80(7,104-70(119)56(41-48-24-15-12-16-25-48)99-67(116)55(42-49-32-37-90-38-33-49)100-76(125)81(8,10-2)105-71(120)59-29-21-39-106(59)73(122)58(44-107)93-46(4)109)75(124)101-57(43-61(84)111)68(117)95-52(26-17-18-34-82)69(118)103-79(5,6)74(123)102-62(45(3)108)72(121)97-51(28-20-36-92-78(88)89)64(113)96-53(30-31-60(83)110)66(115)94-50(27-19-35-91-77(86)87)65(114)98-54(63(85)112)40-47-22-13-11-14-23-47/h32-33,37-38,45,47-48,50-59,62,107-108H,9-31,34-36,39-44,82H2,1-8H3,(H2,83,110)(H2,84,111)(H2,85,112)(H,93,109)(H,94,115)(H,95,117)(H,96,113)(H,97,121)(H,98,114)(H,99,116)(H,100,125)(H,101,124)(H,102,123)(H,103,118)(H,104,119)(H,105,120)(H4,86,87,91)(H4,88,89,92)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+,80+,81+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.570n/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))
BDBM50450997
PNG
(CHEMBL4202723)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)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/C81H137N25O19/c1-9-80(7,104-70(119)56(41-48-24-15-12-16-25-48)99-67(116)55(42-49-32-37-90-38-33-49)100-76(125)81(8,10-2)105-71(120)59-29-21-39-106(59)73(122)58(44-107)93-46(4)109)75(124)101-57(43-61(84)111)68(117)95-52(26-17-18-34-82)69(118)103-79(5,6)74(123)102-62(45(3)108)72(121)97-51(28-20-36-92-78(88)89)64(113)96-53(30-31-60(83)110)66(115)94-50(27-19-35-91-77(86)87)65(114)98-54(63(85)112)40-47-22-13-11-14-23-47/h32-33,37-38,45,47-48,50-59,62,107-108H,9-31,34-36,39-44,82H2,1-8H3,(H2,83,110)(H2,84,111)(H2,85,112)(H,93,109)(H,94,115)(H,95,117)(H,96,113)(H,97,121)(H,98,114)(H,99,116)(H,100,125)(H,101,124)(H,102,123)(H,103,118)(H,104,119)(H,105,120)(H4,86,87,91)(H4,88,89,92)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+,80+,81+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.160n/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