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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1861.2
BDBM50269185

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))
BDBM50269185
PNG
(CHEMBL4069788)
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](Cc1ccncc1)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/C86H145N27O19/c1-47(2)40-59(78(128)112-86(5,6)82(132)111-68(48(3)115)80(130)104-56(28-18-36-99-85(94)95)70(120)102-57(30-31-66(87)117)73(123)101-54(26-16-34-97-83(90)91)71(121)105-58(69(89)119)41-50-20-10-7-11-21-50)106-77(127)63(45-67(88)118)110-76(126)61(43-52-24-14-9-15-25-52)109-74(124)60(42-51-22-12-8-13-23-51)108-75(125)62(44-53-32-37-96-38-33-53)107-72(122)55(27-17-35-98-84(92)93)103-79(129)65-29-19-39-113(65)81(131)64(46-114)100-49(4)116/h32-33,37-38,47-48,50-52,54-65,68,114-115H,7-31,34-36,39-46H2,1-6H3,(H2,87,117)(H2,88,118)(H2,89,119)(H,100,116)(H,101,123)(H,102,120)(H,103,129)(H,104,130)(H,105,121)(H,106,127)(H,107,122)(H,108,125)(H,109,124)(H,110,126)(H,111,132)(H,112,128)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t48-,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 0.490n/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))
BDBM50269185
PNG
(CHEMBL4069788)
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](Cc1ccncc1)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/C86H145N27O19/c1-47(2)40-59(78(128)112-86(5,6)82(132)111-68(48(3)115)80(130)104-56(28-18-36-99-85(94)95)70(120)102-57(30-31-66(87)117)73(123)101-54(26-16-34-97-83(90)91)71(121)105-58(69(89)119)41-50-20-10-7-11-21-50)106-77(127)63(45-67(88)118)110-76(126)61(43-52-24-14-9-15-25-52)109-74(124)60(42-51-22-12-8-13-23-51)108-75(125)62(44-53-32-37-96-38-33-53)107-72(122)55(27-17-35-98-84(92)93)103-79(129)65-29-19-39-113(65)81(131)64(46-114)100-49(4)116/h32-33,37-38,47-48,50-52,54-65,68,114-115H,7-31,34-36,39-46H2,1-6H3,(H2,87,117)(H2,88,118)(H2,89,119)(H,100,116)(H,101,123)(H,102,120)(H,103,129)(H,104,130)(H,105,121)(H,106,127)(H,107,122)(H,108,125)(H,109,124)(H,110,126)(H,111,132)(H,112,128)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t48-,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 0.190n/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