Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 304.3 BDBM50458946

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

Found 3 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))	BDBM50458946 (CHEMBL4205041) Show SMILES O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C19H16N2O2/c22-19(21-16-9-6-12-20-13-16)17-10-4-5-11-18(17)23-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,21,22)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 min...				J Med Chem 61: 8241-8254 (2018) Article DOI: 10.1021/acs.jmedchem.8b00727 BindingDB Entry DOI: 10.7270/Q2W37ZZH
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50458946 (CHEMBL4205041) Show SMILES O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C19H16N2O2/c22-19(21-16-9-6-12-20-13-16)17-10-4-5-11-18(17)23-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,21,22)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	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))	BDBM50458946 (CHEMBL4205041) Show SMILES O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C19H16N2O2/c22-19(21-16-9-6-12-20-13-16)17-10-4-5-11-18(17)23-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,21,22)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	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