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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 317.3
BDBM50529819
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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
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50529819
PNG
(CHEMBL4450019)
Show SMILES O=C(NCc1ccccc1)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C21H19NO2/c23-21(22-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)24-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,22,23)
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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.42E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins fol...


Eur J Med Chem 163: 864-882 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.028
BindingDB Entry DOI: 10.7270/Q2NZ8C4J
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))
BDBM50529819
PNG
(CHEMBL4450019)
Show SMILES O=C(NCc1ccccc1)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C21H19NO2/c23-21(22-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)24-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,22,23)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.42E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins fol...


Eur J Med Chem 163: 864-882 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.028
BindingDB Entry DOI: 10.7270/Q2NZ8C4J
More data for this
Ligand-Target Pair