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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1833.1
BDBM50451027

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))
BDBM50451027
PNG
(CHEMBL4211310)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)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/C83H137N27O20/c1-8-82(6,108-72(124)56(37-47-22-14-11-15-23-47)102-68(120)55(38-48-29-34-92-35-30-48)104-78(130)83(7,9-2)109-73(125)60-39-49(113)42-110(60)75(127)59(43-111)103-70(122)58-41-93-44-96-58)77(129)105-57(40-62(86)115)69(121)98-52(24-16-17-31-84)71(123)107-81(4,5)76(128)106-63(45(3)112)74(126)100-51(26-19-33-95-80(90)91)65(117)99-53(27-28-61(85)114)67(119)97-50(25-18-32-94-79(88)89)66(118)101-54(64(87)116)36-46-20-12-10-13-21-46/h29-30,34-35,41,44-47,49-57,59-60,63,111-113H,8-28,31-33,36-40,42-43,84H2,1-7H3,(H2,85,114)(H2,86,115)(H2,87,116)(H,93,96)(H,97,119)(H,98,121)(H,99,117)(H,100,126)(H,101,118)(H,102,120)(H,103,122)(H,104,130)(H,105,129)(H,106,128)(H,107,123)(H,108,124)(H,109,125)(H4,88,89,94)(H4,90,91,95)/t45-,49+,50+,51+,52+,53+,54+,55+,56+,57+,59+,60-,63+,82+,83+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.440n/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))
BDBM50451027
PNG
(CHEMBL4211310)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)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/C83H137N27O20/c1-8-82(6,108-72(124)56(37-47-22-14-11-15-23-47)102-68(120)55(38-48-29-34-92-35-30-48)104-78(130)83(7,9-2)109-73(125)60-39-49(113)42-110(60)75(127)59(43-111)103-70(122)58-41-93-44-96-58)77(129)105-57(40-62(86)115)69(121)98-52(24-16-17-31-84)71(123)107-81(4,5)76(128)106-63(45(3)112)74(126)100-51(26-19-33-95-80(90)91)65(117)99-53(27-28-61(85)114)67(119)97-50(25-18-32-94-79(88)89)66(118)101-54(64(87)116)36-46-20-12-10-13-21-46/h29-30,34-35,41,44-47,49-57,59-60,63,111-113H,8-28,31-33,36-40,42-43,84H2,1-7H3,(H2,85,114)(H2,86,115)(H2,87,116)(H,93,96)(H,97,119)(H,98,121)(H,99,117)(H,100,126)(H,101,118)(H,102,120)(H,103,122)(H,104,130)(H,105,129)(H,106,128)(H,107,123)(H,108,124)(H,109,125)(H4,88,89,94)(H4,90,91,95)/t45-,49+,50+,51+,52+,53+,54+,55+,56+,57+,59+,60-,63+,82+,83+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.130n/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