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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1893.2
BDBM50269168

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))
BDBM50269168
PNG
(CHEMBL4069205)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCNC(N)=N)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(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/C84H145N31O19/c1-45(117)65(77(132)107-53(27-16-34-99-82(92)93)67(122)105-55(30-31-63(85)119)70(125)103-51(25-14-32-97-80(88)89)68(123)108-56(66(87)121)37-47-19-8-5-9-20-47)113-79(134)84(3,4)114-75(130)54(28-17-35-100-83(94)95)104-74(129)60(41-64(86)120)112-72(127)58(39-49-23-12-7-13-24-49)109-71(126)57(38-48-21-10-6-11-22-48)110-73(128)59(40-50-42-96-44-101-50)111-69(124)52(26-15-33-98-81(90)91)106-76(131)62-29-18-36-115(62)78(133)61(43-116)102-46(2)118/h42,44-45,47-49,51-62,65,116-117H,5-41,43H2,1-4H3,(H2,85,119)(H2,86,120)(H2,87,121)(H,96,101)(H,102,118)(H,103,125)(H,104,129)(H,105,122)(H,106,131)(H,107,132)(H,108,123)(H,109,126)(H,110,128)(H,111,124)(H,112,127)(H,113,134)(H,114,130)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t45-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis


Bioorg Med Chem Lett 27: 3829-3832 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.055
BindingDB Entry DOI: 10.7270/Q2MK6GC2
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50269168
PNG
(CHEMBL4069205)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCNC(N)=N)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(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/C84H145N31O19/c1-45(117)65(77(132)107-53(27-16-34-99-82(92)93)67(122)105-55(30-31-63(85)119)70(125)103-51(25-14-32-97-80(88)89)68(123)108-56(66(87)121)37-47-19-8-5-9-20-47)113-79(134)84(3,4)114-75(130)54(28-17-35-100-83(94)95)104-74(129)60(41-64(86)120)112-72(127)58(39-49-23-12-7-13-24-49)109-71(126)57(38-48-21-10-6-11-22-48)110-73(128)59(40-50-42-96-44-101-50)111-69(124)52(26-15-33-98-81(90)91)106-76(131)62-29-18-36-115(62)78(133)61(43-116)102-46(2)118/h42,44-45,47-49,51-62,65,116-117H,5-41,43H2,1-4H3,(H2,85,119)(H2,86,120)(H2,87,121)(H,96,101)(H,102,118)(H,103,125)(H,104,129)(H,105,122)(H,106,131)(H,107,132)(H,108,123)(H,109,126)(H,110,128)(H,111,124)(H,112,127)(H,113,134)(H,114,130)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t45-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.160n/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 27: 3829-3832 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.055
BindingDB Entry DOI: 10.7270/Q2MK6GC2
More data for this
Ligand-Target Pair