Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 401.3 BDBM50458935

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

Found 1 hit 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))	BDBM50458935 (CHEMBL4212313) Show SMILES FC(F)(F)Oc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1 Show InChI InChI=1S/C20H14F3N3O3/c21-20(22,23)28-15-8-6-13(7-9-15)12-27-16-4-1-5-17-18(16)19(26-29-17)25-14-3-2-10-24-11-14/h1-11H,12H2,(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	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
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