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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1865.2
BDBM50269166

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))
BDBM50269166
PNG
(CHEMBL4063306)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)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/C84H145N29O19/c1-46(115)66(78(130)105-54(29-18-36-98-83(93)94)68(120)103-56(31-32-64(86)117)71(123)101-52(27-16-34-96-81(89)90)69(121)106-57(67(88)119)38-48-20-8-5-9-21-48)111-80(132)84(3,4)112-76(128)55(26-14-15-33-85)102-75(127)61(42-65(87)118)110-73(125)59(40-50-24-12-7-13-25-50)107-72(124)58(39-49-22-10-6-11-23-49)108-74(126)60(41-51-43-95-45-99-51)109-70(122)53(28-17-35-97-82(91)92)104-77(129)63-30-19-37-113(63)79(131)62(44-114)100-47(2)116/h43,45-46,48-50,52-63,66,114-115H,5-42,44,85H2,1-4H3,(H2,86,117)(H2,87,118)(H2,88,119)(H,95,99)(H,100,116)(H,101,123)(H,102,127)(H,103,120)(H,104,129)(H,105,130)(H,106,121)(H,107,124)(H,108,126)(H,109,122)(H,110,125)(H,111,132)(H,112,128)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.550n/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))
BDBM50269166
PNG
(CHEMBL4063306)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)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/C84H145N29O19/c1-46(115)66(78(130)105-54(29-18-36-98-83(93)94)68(120)103-56(31-32-64(86)117)71(123)101-52(27-16-34-96-81(89)90)69(121)106-57(67(88)119)38-48-20-8-5-9-21-48)111-80(132)84(3,4)112-76(128)55(26-14-15-33-85)102-75(127)61(42-65(87)118)110-73(125)59(40-50-24-12-7-13-25-50)107-72(124)58(39-49-22-10-6-11-23-49)108-74(126)60(41-51-43-95-45-99-51)109-70(122)53(28-17-35-97-82(91)92)104-77(129)63-30-19-37-113(63)79(131)62(44-114)100-47(2)116/h43,45-46,48-50,52-63,66,114-115H,5-42,44,85H2,1-4H3,(H2,86,117)(H2,87,118)(H2,88,119)(H,95,99)(H,100,116)(H,101,123)(H,102,127)(H,103,120)(H,104,129)(H,105,130)(H,106,121)(H,107,124)(H,108,126)(H,109,122)(H,110,125)(H,111,132)(H,112,128)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/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 0.200n/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