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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1885.2
BDBM50269143

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))
BDBM50269143
PNG
(CHEMBL4090126)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccncc1)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/C86H141N29O19/c1-47(117)68(80(132)106-56(26-16-34-100-85(94)95)70(122)104-57(28-29-66(87)119)73(125)103-54(24-14-32-98-83(90)91)71(123)107-58(69(89)121)38-49-18-8-5-9-19-49)113-82(134)86(3,4)114-78(130)61(41-52-30-35-96-36-31-52)110-77(129)63(43-67(88)120)112-75(127)60(40-51-22-12-7-13-23-51)108-74(126)59(39-50-20-10-6-11-21-50)109-76(128)62(42-53-44-97-46-101-53)111-72(124)55(25-15-33-99-84(92)93)105-79(131)65-27-17-37-115(65)81(133)64(45-116)102-48(2)118/h30-31,35-36,44,46-47,49-51,54-65,68,116-117H,5-29,32-34,37-43,45H2,1-4H3,(H2,87,119)(H2,88,120)(H2,89,121)(H,97,101)(H,102,118)(H,103,125)(H,104,122)(H,105,131)(H,106,132)(H,107,123)(H,108,126)(H,109,128)(H,110,129)(H,111,124)(H,112,127)(H,113,134)(H,114,130)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t47-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,68+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/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))
BDBM50269143
PNG
(CHEMBL4090126)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccncc1)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/C86H141N29O19/c1-47(117)68(80(132)106-56(26-16-34-100-85(94)95)70(122)104-57(28-29-66(87)119)73(125)103-54(24-14-32-98-83(90)91)71(123)107-58(69(89)121)38-49-18-8-5-9-19-49)113-82(134)86(3,4)114-78(130)61(41-52-30-35-96-36-31-52)110-77(129)63(43-67(88)120)112-75(127)60(40-51-22-12-7-13-23-51)108-74(126)59(39-50-20-10-6-11-21-50)109-76(128)62(42-53-44-97-46-101-53)111-72(124)55(25-15-33-99-84(92)93)105-79(131)65-27-17-37-115(65)81(133)64(45-116)102-48(2)118/h30-31,35-36,44,46-47,49-51,54-65,68,116-117H,5-29,32-34,37-43,45H2,1-4H3,(H2,87,119)(H2,88,120)(H2,89,121)(H,97,101)(H,102,118)(H,103,125)(H,104,122)(H,105,131)(H,106,132)(H,107,123)(H,108,126)(H,109,128)(H,110,129)(H,111,124)(H,112,127)(H,113,134)(H,114,130)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t47-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,68+/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 0.480n/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