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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1824.1
BDBM50269150

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))
BDBM50269150
PNG
(CHEMBL4098787)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CO)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/C81H138N28O20/c1-43(112)63(75(127)100-51(26-16-32-94-80(89)90)65(117)98-52(28-29-61(82)114)68(120)97-49(24-14-30-92-78(85)86)66(118)101-53(64(84)116)34-45-18-8-5-9-19-45)107-77(129)81(3,4)108-73(125)58(40-110)106-72(124)57(38-62(83)115)105-70(122)55(36-47-22-12-7-13-23-47)102-69(121)54(35-46-20-10-6-11-21-46)103-71(123)56(37-48-39-91-42-95-48)104-67(119)50(25-15-31-93-79(87)88)99-74(126)60-27-17-33-109(60)76(128)59(41-111)96-44(2)113/h39,42-43,45-47,49-60,63,110-112H,5-38,40-41H2,1-4H3,(H2,82,114)(H2,83,115)(H2,84,116)(H,91,95)(H,96,113)(H,97,120)(H,98,117)(H,99,126)(H,100,127)(H,101,118)(H,102,121)(H,103,123)(H,104,119)(H,105,122)(H,106,124)(H,107,129)(H,108,125)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t43-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.30n/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))
BDBM50269150
PNG
(CHEMBL4098787)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CO)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/C81H138N28O20/c1-43(112)63(75(127)100-51(26-16-32-94-80(89)90)65(117)98-52(28-29-61(82)114)68(120)97-49(24-14-30-92-78(85)86)66(118)101-53(64(84)116)34-45-18-8-5-9-19-45)107-77(129)81(3,4)108-73(125)58(40-110)106-72(124)57(38-62(83)115)105-70(122)55(36-47-22-12-7-13-23-47)102-69(121)54(35-46-20-10-6-11-21-46)103-71(123)56(37-48-39-91-42-95-48)104-67(119)50(25-15-31-93-79(87)88)99-74(126)60-27-17-33-109(60)76(128)59(41-111)96-44(2)113/h39,42-43,45-47,49-60,63,110-112H,5-38,40-41H2,1-4H3,(H2,82,114)(H2,83,115)(H2,84,116)(H,91,95)(H,96,113)(H,97,120)(H,98,117)(H,99,126)(H,100,127)(H,101,118)(H,102,121)(H,103,123)(H,104,119)(H,105,122)(H,106,124)(H,107,129)(H,108,125)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t43-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 0.600n/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