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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 428.9
BDBM75875

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
Neuropeptides B/W receptor type 1


(Homo sapiens (Human))
BDBM75875
PNG
(5-chloranyl-4-[2-(3,4-diethoxyphenyl)ethoxy]-2-(4-...)
Show SMILES CCOc1ccc(CCOc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OCC
Show InChI InChI=1S/C23H25ClN2O4/c1-4-28-20-11-8-17(14-21(20)29-5-2)12-13-30-22-19(24)15-25-26(23(22)27)18-9-6-16(3)7-10-18/h6-11,14-15H,4-5,12-13H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.50E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2GB22HQ
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM75875
PNG
(5-chloranyl-4-[2-(3,4-diethoxyphenyl)ethoxy]-2-(4-...)
Show SMILES CCOc1ccc(CCOc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OCC
Show InChI InChI=1S/C23H25ClN2O4/c1-4-28-20-11-8-17(14-21(20)29-5-2)12-13-30-22-19(24)15-25-26(23(22)27)18-9-6-16(3)7-10-18/h6-11,14-15H,4-5,12-13H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.45E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2M32T72
More data for this
Ligand-Target Pair