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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1845.1
BDBM50269178

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))
BDBM50269178
PNG
(CHEMBL4075287)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)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)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/C83H137N29O19/c1-44(2)35-56(75(127)111-83(5,6)79(131)110-65(45(3)114)77(129)103-53(23-15-31-97-82(91)92)67(119)101-54(25-26-63(84)116)70(122)100-51(21-13-29-95-80(87)88)68(120)104-55(66(86)118)36-47-17-9-7-10-18-47)105-74(126)60(40-64(85)117)109-72(124)58(38-49-27-32-93-33-28-49)106-71(123)57(37-48-19-11-8-12-20-48)107-73(125)59(39-50-41-94-43-98-50)108-69(121)52(22-14-30-96-81(89)90)102-76(128)62-24-16-34-112(62)78(130)61(42-113)99-46(4)115/h27-28,32-33,41,43-45,47-48,51-62,65,113-114H,7-26,29-31,34-40,42H2,1-6H3,(H2,84,116)(H2,85,117)(H2,86,118)(H,94,98)(H,99,115)(H,100,122)(H,101,119)(H,102,128)(H,103,129)(H,104,120)(H,105,126)(H,106,123)(H,107,125)(H,108,121)(H,109,124)(H,110,131)(H,111,127)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/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

Similars

Article
PubMed
n/an/a 2.5n/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))
BDBM50269178
PNG
(CHEMBL4075287)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)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)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/C83H137N29O19/c1-44(2)35-56(75(127)111-83(5,6)79(131)110-65(45(3)114)77(129)103-53(23-15-31-97-82(91)92)67(119)101-54(25-26-63(84)116)70(122)100-51(21-13-29-95-80(87)88)68(120)104-55(66(86)118)36-47-17-9-7-10-18-47)105-74(126)60(40-64(85)117)109-72(124)58(38-49-27-32-93-33-28-49)106-71(123)57(37-48-19-11-8-12-20-48)107-73(125)59(39-50-41-94-43-98-50)108-69(121)52(22-14-30-96-81(89)90)102-76(128)62-24-16-34-112(62)78(130)61(42-113)99-46(4)115/h27-28,32-33,41,43-45,47-48,51-62,65,113-114H,7-26,29-31,34-40,42H2,1-6H3,(H2,84,116)(H2,85,117)(H2,86,118)(H,94,98)(H,99,115)(H,100,122)(H,101,119)(H,102,128)(H,103,129)(H,104,120)(H,105,126)(H,106,123)(H,107,125)(H,108,121)(H,109,124)(H,110,131)(H,111,127)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/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

Similars

Article
PubMed
n/an/an/an/a 0.75n/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