BDBM50545129 CHEMBL4645607

SMILES: COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F

InChI Key: InChIKey=MQJSYTCXEOBCLQ-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50545129   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50545129 (CHEMBL4645607) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F Show InChI InChI=1S/C33H39F3N4O6/c1-32(11-12-32)46-31(43)40-14-9-21(10-15-40)7-6-16-45-27-25-8-5-13-37-28(25)39(3)30(42)26(27)29(41)38(2)20-22-17-23(33(34,35)36)19-24(18-22)44-4/h5,8,13,17-19,21H,6-7,9-12,14-16,20H2,1-4H3	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545129 (CHEMBL4645607) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F Show InChI InChI=1S/C33H39F3N4O6/c1-32(11-12-32)46-31(43)40-14-9-21(10-15-40)7-6-16-45-27-25-8-5-13-37-28(25)39(3)30(42)26(27)29(41)38(2)20-22-17-23(33(34,35)36)19-24(18-22)44-4/h5,8,13,17-19,21H,6-7,9-12,14-16,20H2,1-4H3	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545129 (CHEMBL4645607) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F Show InChI InChI=1S/C33H39F3N4O6/c1-32(11-12-32)46-31(43)40-14-9-21(10-15-40)7-6-16-45-27-25-8-5-13-37-28(25)39(3)30(42)26(27)29(41)38(2)20-22-17-23(33(34,35)36)19-24(18-22)44-4/h5,8,13,17-19,21H,6-7,9-12,14-16,20H2,1-4H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramid...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair