Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 345.3 BDBM50458937

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))	BDBM50458937 (CHEMBL4217275) Show SMILES CCc1ccccc1COc1cccc2onc(Nc3cccnc3)c12 Show InChI InChI=1S/C21H19N3O2/c1-2-15-7-3-4-8-16(15)14-25-18-10-5-11-19-20(18)21(24-26-19)23-17-9-6-12-22-13-17/h3-13H,2,14H2,1H3,(H,23,24)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	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 1 (Homo sapiens (Human))	BDBM50458937 (CHEMBL4217275) Show SMILES CCc1ccccc1COc1cccc2onc(Nc3cccnc3)c12 Show InChI InChI=1S/C21H19N3O2/c1-2-15-7-3-4-8-16(15)14-25-18-10-5-11-19-20(18)21(24-26-19)23-17-9-6-12-22-13-17/h3-13H,2,14H2,1H3,(H,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human SMS1 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