Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 328.4 BDBM50529849

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50529849 (CHEMBL4437032) Show SMILES CC(Nc1ccccc1)(C#N)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C22H20N2O/c1-22(17-23,24-19-12-6-3-7-13-19)20-14-8-9-15-21(20)25-16-18-10-4-2-5-11-18/h2-15,24H,16H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50529849 (CHEMBL4437032) Show SMILES CC(Nc1ccccc1)(C#N)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C22H20N2O/c1-22(17-23,24-19-12-6-3-7-13-19)20-14-8-9-15-21(20)25-16-18-10-4-2-5-11-18/h2-15,24H,16H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/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