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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1902.2
BDBM50450998

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))
BDBM50450998
PNG
(CHEMBL4207590)
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)c1c[nH]cn1)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/C86H144N30O19/c1-46(2)35-57(78(131)115-86(4,5)82(135)114-67(47(3)118)80(133)106-54(27-17-33-100-85(94)95)69(122)104-55(29-30-65(87)119)72(125)103-52(25-15-31-98-83(90)91)70(123)107-56(68(89)121)36-48-19-9-6-10-20-48)108-76(129)61(40-66(88)120)112-74(127)59(38-50-23-13-8-14-24-50)109-73(126)58(37-49-21-11-7-12-22-49)110-75(128)60(39-51-41-96-44-101-51)111-71(124)53(26-16-32-99-84(92)93)105-79(132)64-28-18-34-116(64)81(134)63(43-117)113-77(130)62-42-97-45-102-62/h41-42,44-50,52-61,63-64,67,117-118H,6-40,43H2,1-5H3,(H2,87,119)(H2,88,120)(H2,89,121)(H,96,101)(H,97,102)(H,103,125)(H,104,122)(H,105,132)(H,106,133)(H,107,123)(H,108,129)(H,109,126)(H,110,128)(H,111,124)(H,112,127)(H,113,130)(H,114,135)(H,115,131)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t47-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,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 0.510n/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))
BDBM50450998
PNG
(CHEMBL4207590)
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)c1c[nH]cn1)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/C86H144N30O19/c1-46(2)35-57(78(131)115-86(4,5)82(135)114-67(47(3)118)80(133)106-54(27-17-33-100-85(94)95)69(122)104-55(29-30-65(87)119)72(125)103-52(25-15-31-98-83(90)91)70(123)107-56(68(89)121)36-48-19-9-6-10-20-48)108-76(129)61(40-66(88)120)112-74(127)59(38-50-23-13-8-14-24-50)109-73(126)58(37-49-21-11-7-12-22-49)110-75(128)60(39-51-41-96-44-101-51)111-71(124)53(26-16-32-99-84(92)93)105-79(132)64-28-18-34-116(64)81(134)63(43-117)113-77(130)62-42-97-45-102-62/h41-42,44-50,52-61,63-64,67,117-118H,6-40,43H2,1-5H3,(H2,87,119)(H2,88,120)(H2,89,121)(H,96,101)(H,97,102)(H,103,125)(H,104,122)(H,105,132)(H,106,133)(H,107,123)(H,108,129)(H,109,126)(H,110,128)(H,111,124)(H,112,127)(H,113,130)(H,114,135)(H,115,131)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t47-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,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 0.180n/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