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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1751.0
BDBM50450989

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))
BDBM50450989
PNG
(CHEMBL4211441)
Show SMILES CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)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/C80H135N25O19/c1-9-80(8,104-70(119)58-28-20-38-105(58)72(121)57(43-106)92-45(3)108)75(124)100-54(41-48-31-36-89-37-32-48)66(115)98-55(40-47-23-14-11-15-24-47)69(118)103-78(4,5)73(122)99-56(42-60(83)110)67(116)94-51(25-16-17-33-81)68(117)102-79(6,7)74(123)101-61(44(2)107)71(120)96-50(27-19-35-91-77(87)88)63(112)95-52(29-30-59(82)109)65(114)93-49(26-18-34-90-76(85)86)64(113)97-53(62(84)111)39-46-21-12-10-13-22-46/h31-32,36-37,44,46-47,49-58,61,106-107H,9-30,33-35,38-43,81H2,1-8H3,(H2,82,109)(H2,83,110)(H2,84,111)(H,92,108)(H,93,114)(H,94,116)(H,95,112)(H,96,120)(H,97,113)(H,98,115)(H,99,122)(H,100,124)(H,101,123)(H,102,117)(H,103,118)(H,104,119)(H4,85,86,90)(H4,87,88,91)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,61+,80+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.80n/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))
BDBM50450989
PNG
(CHEMBL4211441)
Show SMILES CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)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/C80H135N25O19/c1-9-80(8,104-70(119)58-28-20-38-105(58)72(121)57(43-106)92-45(3)108)75(124)100-54(41-48-31-36-89-37-32-48)66(115)98-55(40-47-23-14-11-15-24-47)69(118)103-78(4,5)73(122)99-56(42-60(83)110)67(116)94-51(25-16-17-33-81)68(117)102-79(6,7)74(123)101-61(44(2)107)71(120)96-50(27-19-35-91-77(87)88)63(112)95-52(29-30-59(82)109)65(114)93-49(26-18-34-90-76(85)86)64(113)97-53(62(84)111)39-46-21-12-10-13-22-46/h31-32,36-37,44,46-47,49-58,61,106-107H,9-30,33-35,38-43,81H2,1-8H3,(H2,82,109)(H2,83,110)(H2,84,111)(H,92,108)(H,93,114)(H,94,116)(H,95,112)(H,96,120)(H,97,113)(H,98,115)(H,99,122)(H,100,124)(H,101,123)(H,102,117)(H,103,118)(H,104,119)(H4,85,86,90)(H4,87,88,91)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,61+,80+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.280n/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