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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1793.1
BDBM50451022

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))
BDBM50451022
PNG
(CHEMBL4205282)
Show SMILES CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)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/C83H141N25O19/c1-9-83(8,107-75(123)62-30-21-35-108(62)77(125)61(43-109)95-47(5)111)79(127)104-59(40-51-42-91-44-94-51)72(120)102-57(38-49-24-15-11-16-25-49)70(118)101-58(39-50-26-17-12-18-27-50)71(119)103-60(41-64(85)113)73(121)100-56(36-45(2)3)74(122)106-82(6,7)78(126)105-65(46(4)110)76(124)98-53(29-20-34-93-81(89)90)67(115)97-54(31-32-63(84)112)69(117)96-52(28-19-33-92-80(87)88)68(116)99-55(66(86)114)37-48-22-13-10-14-23-48/h42,44-46,48-50,52-62,65,109-110H,9-41,43H2,1-8H3,(H2,84,112)(H2,85,113)(H2,86,114)(H,91,94)(H,95,111)(H,96,117)(H,97,115)(H,98,124)(H,99,116)(H,100,121)(H,101,118)(H,102,120)(H,103,119)(H,104,127)(H,105,126)(H,106,122)(H,107,123)(H4,87,88,92)(H4,89,90,93)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,83+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/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))
BDBM50451022
PNG
(CHEMBL4205282)
Show SMILES CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)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/C83H141N25O19/c1-9-83(8,107-75(123)62-30-21-35-108(62)77(125)61(43-109)95-47(5)111)79(127)104-59(40-51-42-91-44-94-51)72(120)102-57(38-49-24-15-11-16-25-49)70(118)101-58(39-50-26-17-12-18-27-50)71(119)103-60(41-64(85)113)73(121)100-56(36-45(2)3)74(122)106-82(6,7)78(126)105-65(46(4)110)76(124)98-53(29-20-34-93-81(89)90)67(115)97-54(31-32-63(84)112)69(117)96-52(28-19-33-92-80(87)88)68(116)99-55(66(86)114)37-48-22-13-10-14-23-48/h42,44-46,48-50,52-62,65,109-110H,9-41,43H2,1-8H3,(H2,84,112)(H2,85,113)(H2,86,114)(H,91,94)(H,95,111)(H,96,117)(H,97,115)(H,98,124)(H,99,116)(H,100,121)(H,101,118)(H,102,120)(H,103,119)(H,104,127)(H,105,126)(H,106,122)(H,107,123)(H4,87,88,92)(H4,89,90,93)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,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 2n/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