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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1782.1
BDBM50269177

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))
BDBM50269177
PNG
(CHEMBL4101589)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)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/C79H136N28O19/c1-41(2)33-52(68(120)105-79(7,8)74(126)104-60(42(3)109)71(123)98-49(25-17-31-92-77(87)88)62(114)96-50(27-28-58(80)111)65(117)95-47(23-15-29-90-75(83)84)63(115)99-51(61(82)113)34-44-19-11-9-12-20-44)100-67(119)55(37-59(81)112)103-73(125)78(5,6)106-69(121)53(35-45-21-13-10-14-22-45)101-66(118)54(36-46-38-89-40-93-46)102-64(116)48(24-16-30-91-76(85)86)97-70(122)57-26-18-32-107(57)72(124)56(39-108)94-43(4)110/h38,40-42,44-45,47-57,60,108-109H,9-37,39H2,1-8H3,(H2,80,111)(H2,81,112)(H2,82,113)(H,89,93)(H,94,110)(H,95,117)(H,96,114)(H,97,122)(H,98,123)(H,99,115)(H,100,119)(H,101,118)(H,102,116)(H,103,125)(H,104,126)(H,105,120)(H,106,121)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t42-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,60+/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40n/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))
BDBM50269177
PNG
(CHEMBL4101589)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)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/C79H136N28O19/c1-41(2)33-52(68(120)105-79(7,8)74(126)104-60(42(3)109)71(123)98-49(25-17-31-92-77(87)88)62(114)96-50(27-28-58(80)111)65(117)95-47(23-15-29-90-75(83)84)63(115)99-51(61(82)113)34-44-19-11-9-12-20-44)100-67(119)55(37-59(81)112)103-73(125)78(5,6)106-69(121)53(35-45-21-13-10-14-22-45)101-66(118)54(36-46-38-89-40-93-46)102-64(116)48(24-16-30-91-76(85)86)97-70(122)57-26-18-32-107(57)72(124)56(39-108)94-43(4)110/h38,40-42,44-45,47-57,60,108-109H,9-37,39H2,1-8H3,(H2,80,111)(H2,81,112)(H2,82,113)(H,89,93)(H,94,110)(H,95,117)(H,96,114)(H,97,122)(H,98,123)(H,99,115)(H,100,119)(H,101,118)(H,102,116)(H,103,125)(H,104,126)(H,105,120)(H,106,121)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t42-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,60+/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 0.660n/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