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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1796.1
BDBM50450991

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))
BDBM50450991
PNG
(CHEMBL4209661)
Show SMILES CC[C@@](C)(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](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/C80H138N28O19/c1-9-80(8,107-70(122)54(36-46-22-14-11-15-23-46)102-67(119)55(37-47-39-90-41-94-47)103-65(117)49(25-17-31-92-77(86)87)98-71(123)58-27-19-33-108(58)73(125)57(40-109)95-44(5)111)75(127)104-56(38-60(82)113)68(120)101-53(34-42(2)3)69(121)106-79(6,7)74(126)105-61(43(4)110)72(124)99-50(26-18-32-93-78(88)89)63(115)97-51(28-29-59(81)112)66(118)96-48(24-16-30-91-76(84)85)64(116)100-52(62(83)114)35-45-20-12-10-13-21-45/h39,41-43,45-46,48-58,61,109-110H,9-38,40H2,1-8H3,(H2,81,112)(H2,82,113)(H2,83,114)(H,90,94)(H,95,111)(H,96,118)(H,97,115)(H,98,123)(H,99,124)(H,100,116)(H,101,120)(H,102,119)(H,103,117)(H,104,127)(H,105,126)(H,106,121)(H,107,122)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,61+,80-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30n/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))
BDBM50450991
PNG
(CHEMBL4209661)
Show SMILES CC[C@@](C)(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](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/C80H138N28O19/c1-9-80(8,107-70(122)54(36-46-22-14-11-15-23-46)102-67(119)55(37-47-39-90-41-94-47)103-65(117)49(25-17-31-92-77(86)87)98-71(123)58-27-19-33-108(58)73(125)57(40-109)95-44(5)111)75(127)104-56(38-60(82)113)68(120)101-53(34-42(2)3)69(121)106-79(6,7)74(126)105-61(43(4)110)72(124)99-50(26-18-32-93-78(88)89)63(115)97-51(28-29-59(81)112)66(118)96-48(24-16-30-91-76(84)85)64(116)100-52(62(83)114)35-45-20-12-10-13-21-45/h39,41-43,45-46,48-58,61,109-110H,9-38,40H2,1-8H3,(H2,81,112)(H2,82,113)(H2,83,114)(H,90,94)(H,95,111)(H,96,118)(H,97,115)(H,98,123)(H,99,124)(H,100,116)(H,101,120)(H,102,119)(H,103,117)(H,104,127)(H,105,126)(H,106,121)(H,107,122)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,61+,80-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.5n/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