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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 452.9
BDBM50529838

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))
BDBM50529838
PNG
(CHEMBL4544787)
Show SMILES CCCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
Show InChI InChI=1S/C26H29ClN2O3/c1-2-3-4-5-8-16-31-24-14-13-21(27)17-20(24)19-32-25-12-7-6-11-23(25)26(30)29-22-10-9-15-28-18-22/h6-7,9-15,17-18H,2-5,8,16,19H2,1H3,(H,29,30)
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UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 430n/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))
BDBM50529838
PNG
(CHEMBL4544787)
Show SMILES CCCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
Show InChI InChI=1S/C26H29ClN2O3/c1-2-3-4-5-8-16-31-24-14-13-21(27)17-20(24)19-32-25-12-7-6-11-23(25)26(30)29-22-10-9-15-28-18-22/h6-7,9-15,17-18H,2-5,8,16,19H2,1H3,(H,29,30)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 430n/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