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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1800.1
BDBM50269169

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))
BDBM50269169
PNG
(CHEMBL4090786)
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](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)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/C81H142N26O20/c1-43(2)36-54(73(123)106-81(5,6)77(127)105-63(44(3)110)75(125)98-51(28-18-34-93-80(89)90)65(115)96-52(30-31-61(82)112)68(118)95-49(26-16-32-91-78(85)86)66(116)99-53(64(84)114)37-46-20-10-7-11-21-46)100-71(121)57(40-62(83)113)103-70(120)55(38-47-22-12-8-13-23-47)101-69(119)56(39-48-24-14-9-15-25-48)102-72(122)58(41-108)104-67(117)50(27-17-33-92-79(87)88)97-74(124)60-29-19-35-107(60)76(126)59(42-109)94-45(4)111/h43-44,46-60,63,108-110H,7-42H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H,94,111)(H,95,118)(H,96,115)(H,97,124)(H,98,125)(H,99,116)(H,100,121)(H,101,119)(H,102,122)(H,103,120)(H,104,117)(H,105,127)(H,106,123)(H4,85,86,91)(H4,87,88,92)(H4,89,90,93)/t44-,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
Article
PubMed
n/an/a 0.970n/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))
BDBM50269169
PNG
(CHEMBL4090786)
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](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)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/C81H142N26O20/c1-43(2)36-54(73(123)106-81(5,6)77(127)105-63(44(3)110)75(125)98-51(28-18-34-93-80(89)90)65(115)96-52(30-31-61(82)112)68(118)95-49(26-16-32-91-78(85)86)66(116)99-53(64(84)114)37-46-20-10-7-11-21-46)100-71(121)57(40-62(83)113)103-70(120)55(38-47-22-12-8-13-23-47)101-69(119)56(39-48-24-14-9-15-25-48)102-72(122)58(41-108)104-67(117)50(27-17-33-92-79(87)88)97-74(124)60-29-19-35-107(60)76(126)59(42-109)94-45(4)111/h43-44,46-60,63,108-110H,7-42H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H,94,111)(H,95,118)(H,96,115)(H,97,124)(H,98,125)(H,99,116)(H,100,121)(H,101,119)(H,102,122)(H,103,120)(H,104,117)(H,105,127)(H,106,123)(H4,85,86,91)(H4,87,88,92)(H4,89,90,93)/t44-,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
Article
PubMed
n/an/an/an/a 0.330n/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