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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 339.3
BDBM46076
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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
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens (Human))
BDBM46076
PNG
(3-[2-(3,4-dihydroxyphenyl)ethyl]-8-fluoro-5H-pyrim...)
Show SMILES Oc1ccc(CCn2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1O
Show InChI InChI=1S/C18H14FN3O3/c19-11-2-3-13-12(8-11)16-17(21-13)18(25)22(9-20-16)6-5-10-1-4-14(23)15(24)7-10/h1-4,7-9,21,23-24H,5-6H2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 253n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase, germ cell type


(Homo sapiens (Human))
BDBM46076
PNG
(3-[2-(3,4-dihydroxyphenyl)ethyl]-8-fluoro-5H-pyrim...)
Show SMILES Oc1ccc(CCn2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1O
Show InChI InChI=1S/C18H14FN3O3/c19-11-2-3-13-12(8-11)16-17(21-13)18(25)22(9-20-16)6-5-10-1-4-14(23)15(24)7-10/h1-4,7-9,21,23-24H,5-6H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.04E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29S1PG8
More data for this
Ligand-Target Pair