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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1878.2
BDBM50450985

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))
BDBM50450985
PNG
(CHEMBL4210343)
Show SMILES CC(C)C[C@H](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(=O)C(C)C)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/C86H148N28O19/c1-46(2)37-58(78(129)113-86(6,7)82(133)112-67(48(5)116)80(131)104-55(29-19-35-99-85(94)95)70(121)102-56(31-32-65(87)117)73(124)101-53(27-17-33-97-83(90)91)71(122)105-57(68(89)119)38-49-21-11-8-12-22-49)106-77(128)62(42-66(88)118)110-75(126)60(40-51-25-15-10-16-26-51)107-74(125)59(39-50-23-13-9-14-24-50)108-76(127)61(41-52-43-96-45-100-52)109-72(123)54(28-18-34-98-84(92)93)103-79(130)64-30-20-36-114(64)81(132)63(44-115)111-69(120)47(3)4/h43,45-51,53-64,67,115-116H,8-42,44H2,1-7H3,(H2,87,117)(H2,88,118)(H2,89,119)(H,96,100)(H,101,124)(H,102,121)(H,103,130)(H,104,131)(H,105,122)(H,106,128)(H,107,125)(H,108,127)(H,109,123)(H,110,126)(H,111,120)(H,112,133)(H,113,129)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t48-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,67+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30n/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))
BDBM50450985
PNG
(CHEMBL4210343)
Show SMILES CC(C)C[C@H](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(=O)C(C)C)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/C86H148N28O19/c1-46(2)37-58(78(129)113-86(6,7)82(133)112-67(48(5)116)80(131)104-55(29-19-35-99-85(94)95)70(121)102-56(31-32-65(87)117)73(124)101-53(27-17-33-97-83(90)91)71(122)105-57(68(89)119)38-49-21-11-8-12-22-49)106-77(128)62(42-66(88)118)110-75(126)60(40-51-25-15-10-16-26-51)107-74(125)59(39-50-23-13-9-14-24-50)108-76(127)61(41-52-43-96-45-100-52)109-72(123)54(28-18-34-98-84(92)93)103-79(130)64-30-20-36-114(64)81(132)63(44-115)111-69(120)47(3)4/h43,45-51,53-64,67,115-116H,8-42,44H2,1-7H3,(H2,87,117)(H2,88,118)(H2,89,119)(H,96,100)(H,101,124)(H,102,121)(H,103,130)(H,104,131)(H,105,122)(H,106,128)(H,107,125)(H,108,127)(H,109,123)(H,110,126)(H,111,120)(H,112,133)(H,113,129)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t48-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,67+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.490n/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