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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 438.9
BDBM50529848

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))
BDBM50529848
PNG
(CHEMBL4452926)
Show SMILES CCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
Show InChI InChI=1S/C25H27ClN2O3/c1-2-3-4-7-15-30-23-13-12-20(26)16-19(23)18-31-24-11-6-5-10-22(24)25(29)28-21-9-8-14-27-17-21/h5-6,8-14,16-17H,2-4,7,15,18H2,1H3,(H,28,29)
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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 520n/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))
BDBM50529848
PNG
(CHEMBL4452926)
Show SMILES CCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
Show InChI InChI=1S/C25H27ClN2O3/c1-2-3-4-7-15-30-23-13-12-20(26)16-19(23)18-31-24-11-6-5-10-22(24)25(29)28-21-9-8-14-27-17-21/h5-6,8-14,16-17H,2-4,7,15,18H2,1H3,(H,28,29)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 520n/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