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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1864.2
BDBM50450992

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))
BDBM50450992
PNG
(CHEMBL4213780)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC(C)C)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(C)=O)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/C85H146N28O19/c1-7-85(6,81(132)111-67(47(4)115)79(130)104-55(29-19-35-98-84(93)94)69(120)102-56(31-32-65(86)117)72(123)101-53(27-17-33-96-82(89)90)70(121)105-57(68(88)119)38-49-21-11-8-12-22-49)112-77(128)58(37-46(2)3)106-76(127)62(42-66(87)118)110-74(125)60(40-51-25-15-10-16-26-51)107-73(124)59(39-50-23-13-9-14-24-50)108-75(126)61(41-52-43-95-45-99-52)109-71(122)54(28-18-34-97-83(91)92)103-78(129)64-30-20-36-113(64)80(131)63(44-114)100-48(5)116/h43,45-47,49-51,53-64,67,114-115H,7-42,44H2,1-6H3,(H2,86,117)(H2,87,118)(H2,88,119)(H,95,99)(H,100,116)(H,101,123)(H,102,120)(H,103,129)(H,104,130)(H,105,121)(H,106,127)(H,107,124)(H,108,126)(H,109,122)(H,110,125)(H,111,132)(H,112,128)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t47-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,67+,85+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.70n/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))
BDBM50450992
PNG
(CHEMBL4213780)
Show SMILES CC[C@](C)(NC(=O)[C@H](CC(C)C)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(C)=O)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/C85H146N28O19/c1-7-85(6,81(132)111-67(47(4)115)79(130)104-55(29-19-35-98-84(93)94)69(120)102-56(31-32-65(86)117)72(123)101-53(27-17-33-96-82(89)90)70(121)105-57(68(88)119)38-49-21-11-8-12-22-49)112-77(128)58(37-46(2)3)106-76(127)62(42-66(87)118)110-74(125)60(40-51-25-15-10-16-26-51)107-73(124)59(39-50-23-13-9-14-24-50)108-75(126)61(41-52-43-95-45-99-52)109-71(122)54(28-18-34-97-83(91)92)103-78(129)64-30-20-36-113(64)80(131)63(44-114)100-48(5)116/h43,45-47,49-51,53-64,67,114-115H,7-42,44H2,1-6H3,(H2,86,117)(H2,87,118)(H2,88,119)(H,95,99)(H,100,116)(H,101,123)(H,102,120)(H,103,129)(H,104,130)(H,105,121)(H,106,127)(H,107,124)(H,108,126)(H,109,122)(H,110,125)(H,111,132)(H,112,128)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t47-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,67+,85+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.410n/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