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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1852.2
BDBM50451013

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))
BDBM50451013
PNG
(CHEMBL4212566)
Show SMILES CC[C@](C)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(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/C84H146N28O19/c1-9-84(8,112-76(128)62(43-113)99-47(5)115)79(131)109-54(30-21-35-97-82(92)93)69(121)107-60(40-51-42-94-44-98-51)73(125)106-58(38-49-24-15-11-16-25-49)71(123)105-59(39-50-26-17-12-18-27-50)72(124)108-61(41-64(86)117)74(126)104-57(36-45(2)3)75(127)111-83(6,7)78(130)110-65(46(4)114)77(129)102-53(29-20-34-96-81(90)91)67(119)101-55(31-32-63(85)116)70(122)100-52(28-19-33-95-80(88)89)68(120)103-56(66(87)118)37-48-22-13-10-14-23-48/h42,44-46,48-50,52-62,65,113-114H,9-41,43H2,1-8H3,(H2,85,116)(H2,86,117)(H2,87,118)(H,94,98)(H,99,115)(H,100,122)(H,101,119)(H,102,129)(H,103,120)(H,104,126)(H,105,123)(H,106,125)(H,107,121)(H,108,124)(H,109,131)(H,110,130)(H,111,127)(H,112,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,84+/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))
BDBM50451013
PNG
(CHEMBL4212566)
Show SMILES CC[C@](C)(NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(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/C84H146N28O19/c1-9-84(8,112-76(128)62(43-113)99-47(5)115)79(131)109-54(30-21-35-97-82(92)93)69(121)107-60(40-51-42-94-44-98-51)73(125)106-58(38-49-24-15-11-16-25-49)71(123)105-59(39-50-26-17-12-18-27-50)72(124)108-61(41-64(86)117)74(126)104-57(36-45(2)3)75(127)111-83(6,7)78(130)110-65(46(4)114)77(129)102-53(29-20-34-96-81(90)91)67(119)101-55(31-32-63(85)116)70(122)100-52(28-19-33-95-80(88)89)68(120)103-56(66(87)118)37-48-22-13-10-14-23-48/h42,44-46,48-50,52-62,65,113-114H,9-41,43H2,1-8H3,(H2,85,116)(H2,86,117)(H2,87,118)(H,94,98)(H,99,115)(H,100,122)(H,101,119)(H,102,129)(H,103,120)(H,104,126)(H,105,123)(H,106,125)(H,107,121)(H,108,124)(H,109,131)(H,110,130)(H,111,127)(H,112,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,84+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.350n/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