Compile Data Set for Download or QSAR

Found 49 hits Enz. Inhib. hit(s) with all data for entry = 50011125   

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 (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	Purchase MCE PC cid PC sid UniChem	Article 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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545128 (CHEMBL4641888) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O Show InChI InChI=1S/C33H36F6N4O5/c1-31(10-11-31)48-30(46)43-13-8-20(9-14-43)6-5-15-47-26-24-7-4-12-40-27(24)42(3)29(45)25(26)28(44)41(2)19-21-16-22(32(34,35)36)18-23(17-21)33(37,38)39/h4,7,12,16-18,20H,5-6,8-11,13-15,19H2,1-3H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545122 (CHEMBL4646354) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O Show InChI InChI=1S/C34H39F6N3O5/c1-32(2,3)48-31(46)43-14-12-21(13-15-43)9-8-16-47-28-25-10-6-7-11-26(25)42(5)30(45)27(28)29(44)41(4)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h6-7,10-11,17-19,21H,8-9,12-16,20H2,1-5H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.70	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545127 (CHEMBL4644293) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H42N4O7/c1-33(12-13-33)44-32(40)37-15-10-22(11-16-37)8-7-17-43-28-26-9-6-14-34-29(26)36(3)31(39)27(28)30(38)35(2)21-23-18-24(41-4)20-25(19-23)42-5/h6,9,14,18-20,22H,7-8,10-13,15-17,21H2,1-5H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545123 (CHEMBL4638337) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C34H45N3O7/c1-34(2,3)44-33(40)37-16-14-23(15-17-37)11-10-18-43-30-27-12-8-9-13-28(27)36(5)32(39)29(30)31(38)35(4)22-24-19-25(41-6)21-26(20-24)42-7/h8-9,12-13,19-21,23H,10-11,14-18,22H2,1-7H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545122 (CHEMBL4646354) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O Show InChI InChI=1S/C34H39F6N3O5/c1-32(2,3)48-31(46)43-14-12-21(13-15-43)9-8-16-47-28-25-10-6-7-11-26(25)42(5)30(45)27(28)29(44)41(4)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h6-7,10-11,17-19,21H,8-9,12-16,20H2,1-5H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545126 (CHEMBL4646540) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-15-12-22(13-16-37)10-9-17-43-28-26-11-8-14-34-29(26)36(5)31(39)27(28)30(38)35(4)21-23-18-24(41-6)20-25(19-23)42-7/h8,11,14,18-20,22H,9-10,12-13,15-17,21H2,1-7H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
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 DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article 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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545128 (CHEMBL4641888) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O Show InChI InChI=1S/C33H36F6N4O5/c1-31(10-11-31)48-30(46)43-13-8-20(9-14-43)6-5-15-47-26-24-7-4-12-40-27(24)42(3)29(45)25(26)28(44)41(2)19-21-16-22(32(34,35)36)18-23(17-21)33(37,38)39/h4,7,12,16-18,20H,5-6,8-11,13-15,19H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545124 (CHEMBL4639746) Show SMILES CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OCC)c1 Show InChI InChI=1S/C36H49N3O7/c1-8-43-27-21-26(22-28(23-27)44-9-2)24-37(6)33(40)31-32(29-14-10-11-15-30(29)38(7)34(31)41)45-20-12-13-25-16-18-39(19-17-25)35(42)46-36(3,4)5/h10-11,14-15,21-23,25H,8-9,12-13,16-20,24H2,1-7H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545123 (CHEMBL4638337) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C34H45N3O7/c1-34(2,3)44-33(40)37-16-14-23(15-17-37)11-10-18-43-30-27-12-8-9-13-28(27)36(5)32(39)29(30)31(38)35(4)22-24-19-25(41-6)21-26(20-24)42-7/h8-9,12-13,19-21,23H,10-11,14-18,22H2,1-7H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	91	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545120 (CHEMBL4634697) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H26F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h3-7,9-10,12-13,15-17H,8,11,14,18H2,1-2H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545119 (CHEMBL4634669) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H21F9N2O3/c1-35(13-14-10-15(24(29,30)31)12-16(11-14)25(32,33)34)21(37)19-20(39-9-5-8-23(26,27)28)17-6-3-4-7-18(17)36(2)22(19)38/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545126 (CHEMBL4646540) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-15-12-22(13-16-37)10-9-17-43-28-26-11-8-14-34-29(26)36(5)31(39)27(28)30(38)35(4)21-23-18-24(41-6)20-25(19-23)42-7/h8,11,14,18-20,22H,9-10,12-13,15-17,21H2,1-7H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545121 (CHEMBL4638097) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H32F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h6-7,12-13,15-17,19H,3-5,8-11,14,18H2,1-2H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545120 (CHEMBL4634697) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H26F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h3-7,9-10,12-13,15-17H,8,11,14,18H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545119 (CHEMBL4634669) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H21F9N2O3/c1-35(13-14-10-15(24(29,30)31)12-16(11-14)25(32,33)34)21(37)19-20(39-9-5-8-23(26,27)28)17-6-3-4-7-18(17)36(2)22(19)38/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3	MMDB UniProtKB/SwissProt B.MOAD 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
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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545118 (CHEMBL4637599) Show SMILES CC(C)CCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 Show InChI InChI=1S/C26H26F6N2O3/c1-15(2)9-10-37-22-19-7-5-6-8-20(19)34(4)24(36)21(22)23(35)33(3)14-16-11-17(25(27,28)29)13-18(12-16)26(30,31)32/h5-8,11-13,15H,9-10,14H2,1-4H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545127 (CHEMBL4644293) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H42N4O7/c1-33(12-13-33)44-32(40)37-15-10-22(11-16-37)8-7-17-43-28-26-9-6-14-34-29(26)36(3)31(39)27(28)30(38)35(2)21-23-18-24(41-4)20-25(19-23)42-5/h6,9,14,18-20,22H,7-8,10-13,15-17,21H2,1-5H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545125 (CHEMBL4635147) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cnccc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-14-11-22(12-15-37)9-8-16-43-29-26-20-34-13-10-27(26)36(5)31(39)28(29)30(38)35(4)21-23-17-24(41-6)19-25(18-23)42-7/h10,13,17-20,22H,8-9,11-12,14-16,21H2,1-7H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545118 (CHEMBL4637599) Show SMILES CC(C)CCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 Show InChI InChI=1S/C26H26F6N2O3/c1-15(2)9-10-37-22-19-7-5-6-8-20(19)34(4)24(36)21(22)23(35)33(3)14-16-11-17(25(27,28)29)13-18(12-16)26(30,31)32/h5-8,11-13,15H,9-10,14H2,1-4H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	350	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545116 (CHEMBL4649105) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H26F6N2O4/c1-37(17-20-14-21(29(31,32)33)16-22(15-20)30(34,35)36)27(39)25-26(23-10-6-7-11-24(23)38(2)28(25)40)42-13-12-41-18-19-8-4-3-5-9-19/h3-11,14-16H,12-13,17-18H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	380	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545124 (CHEMBL4639746) Show SMILES CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OCC)c1 Show InChI InChI=1S/C36H49N3O7/c1-8-43-27-21-26(22-28(23-27)44-9-2)24-37(6)33(40)31-32(29-14-10-11-15-30(29)38(7)34(31)41)45-20-12-13-25-16-18-39(19-17-25)35(42)46-36(3,4)5/h10-11,14-15,21-23,25H,8-9,12-13,16-20,24H2,1-7H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	380	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545121 (CHEMBL4638097) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H32F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h6-7,12-13,15-17,19H,3-5,8-11,14,18H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545116 (CHEMBL4649105) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H26F6N2O4/c1-37(17-20-14-21(29(31,32)33)16-22(15-20)30(34,35)36)27(39)25-26(23-10-6-7-11-24(23)38(2)28(25)40)42-13-12-41-18-19-8-4-3-5-9-19/h3-11,14-16H,12-13,17-18H2,1-2H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	590	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545114 (CHEMBL4644982) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCC(C2)OCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C32H29F6N3O3/c1-39(17-21-14-22(31(33,34)35)16-23(15-21)32(36,37)38)29(42)27-28(25-10-6-7-11-26(25)40(2)30(27)43)41-13-12-24(18-41)44-19-20-8-4-3-5-9-20/h3-11,14-16,24H,12-13,17-19H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	610	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50545114 (CHEMBL4644982) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCC(C2)OCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C32H29F6N3O3/c1-39(17-21-14-22(31(33,34)35)16-23(15-21)32(36,37)38)29(42)27-28(25-10-6-7-11-26(25)40(2)30(27)43)41-13-12-24(18-41)44-19-20-8-4-3-5-9-20/h3-11,14-16,24H,12-13,17-19H2,1-2H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	660	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545128 (CHEMBL4641888) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O Show InChI InChI=1S/C33H36F6N4O5/c1-31(10-11-31)48-30(46)43-13-8-20(9-14-43)6-5-15-47-26-24-7-4-12-40-27(24)42(3)29(45)25(26)28(44)41(2)19-21-16-22(32(34,35)36)18-23(17-21)33(37,38)39/h4,7,12,16-18,20H,5-6,8-11,13-15,19H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	850	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50282210 (CHEMBL4162182) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	950	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Mus musculus)	BDBM50282210 (CHEMBL4162182) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3	MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545125 (CHEMBL4635147) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cnccc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-14-11-22(12-15-37)9-8-16-43-29-26-20-34-13-10-27(26)36(5)31(39)28(29)30(38)35(4)21-23-17-24(41-6)19-25(18-23)42-7/h10,13,17-20,22H,8-9,11-12,14-16,21H2,1-7H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+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 SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545117 (CHEMBL4647686) Show SMILES CCCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 Show InChI InChI=1S/C24H22F6N2O3/c1-4-9-35-20-17-7-5-6-8-18(17)32(3)22(34)19(20)21(33)31(2)13-14-10-15(23(25,26)27)12-16(11-14)24(28,29)30/h5-8,10-12H,4,9,13H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+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 SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article 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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545122 (CHEMBL4646354) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O Show InChI InChI=1S/C34H39F6N3O5/c1-32(2,3)48-31(46)43-14-12-21(13-15-43)9-8-16-47-28-25-10-6-7-11-26(25)42(5)30(45)27(28)29(44)41(4)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h6-7,10-11,17-19,21H,8-9,12-16,20H2,1-5H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545126 (CHEMBL4646540) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-15-12-22(13-16-37)10-9-17-43-28-26-11-8-14-34-29(26)36(5)31(39)27(28)30(38)35(4)21-23-18-24(41-6)20-25(19-23)42-7/h8,11,14,18-20,22H,9-10,12-13,15-17,21H2,1-7H3	PDB UniProtKB/SwissProt 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
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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2 (Homo sapiens (Human))	BDBM50545115 (CHEMBL4633986) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C26H25F6N3O2/c1-33(15-16-12-17(25(27,28)29)14-18(13-16)26(30,31)32)23(36)21-22(35-10-6-3-7-11-35)19-8-4-5-9-20(19)34(2)24(21)37/h4-5,8-9,12-14H,3,6-7,10-11,15H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545121 (CHEMBL4638097) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H32F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h6-7,12-13,15-17,19H,3-5,8-11,14,18H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545120 (CHEMBL4634697) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H26F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h3-7,9-10,12-13,15-17H,8,11,14,18H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545114 (CHEMBL4644982) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCC(C2)OCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C32H29F6N3O3/c1-39(17-21-14-22(31(33,34)35)16-23(15-21)32(36,37)38)29(42)27-28(25-10-6-7-11-26(25)40(2)30(27)43)41-13-12-24(18-41)44-19-20-8-4-3-5-9-20/h3-11,14-16,24H,12-13,17-19H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545124 (CHEMBL4639746) Show SMILES CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OCC)c1 Show InChI InChI=1S/C36H49N3O7/c1-8-43-27-21-26(22-28(23-27)44-9-2)24-37(6)33(40)31-32(29-14-10-11-15-30(29)38(7)34(31)41)45-20-12-13-25-16-18-39(19-17-25)35(42)46-36(3,4)5/h10-11,14-15,21-23,25H,8-9,12-13,16-20,24H2,1-7H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545127 (CHEMBL4644293) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H42N4O7/c1-33(12-13-33)44-32(40)37-15-10-22(11-16-37)8-7-17-43-28-26-9-6-14-34-29(26)36(3)31(39)27(28)30(38)35(2)21-23-18-24(41-4)20-25(19-23)42-5/h6,9,14,18-20,22H,7-8,10-13,15-17,21H2,1-5H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545123 (CHEMBL4638337) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C34H45N3O7/c1-34(2,3)44-33(40)37-16-14-23(15-17-37)11-10-18-43-30-27-12-8-9-13-28(27)36(5)32(39)29(30)31(38)35(4)22-24-19-25(41-6)21-26(20-24)42-7/h8-9,12-13,19-21,23H,10-11,14-18,22H2,1-7H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545116 (CHEMBL4649105) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C30H26F6N2O4/c1-37(17-20-14-21(29(31,32)33)16-22(15-20)30(34,35)36)27(39)25-26(23-10-6-7-11-24(23)38(2)28(25)40)42-13-12-41-18-19-8-4-3-5-9-19/h3-11,14-16H,12-13,17-18H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545119 (CHEMBL4634669) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H21F9N2O3/c1-35(13-14-10-15(24(29,30)31)12-16(11-14)25(32,33)34)21(37)19-20(39-9-5-8-23(26,27)28)17-6-3-4-7-18(17)36(2)22(19)38/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+4	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545125 (CHEMBL4635147) Show SMILES COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cnccc3n(C)c2=O)cc(OC)c1 Show InChI InChI=1S/C33H44N4O7/c1-33(2,3)44-32(40)37-14-11-22(12-15-37)9-8-16-43-29-26-20-34-13-10-27(26)36(5)31(39)28(29)30(38)35(4)21-23-17-24(41-6)19-25(18-23)42-7/h10,13,17-20,22H,8-9,11-12,14-16,21H2,1-7H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50282210 (CHEMBL4162182) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C25H23F6N3O2/c1-32(14-15-11-16(24(26,27)28)13-17(12-15)25(29,30)31)22(35)20-21(34-9-5-6-10-34)18-7-3-4-8-19(18)33(2)23(20)36/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545115 (CHEMBL4633986) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O Show InChI InChI=1S/C26H25F6N3O2/c1-33(15-16-12-17(25(27,28)29)14-18(13-16)26(30,31)32)23(36)21-22(35-10-6-3-7-11-35)19-8-4-5-9-20(19)34(2)24(21)37/h4-5,8-9,12-14H,3,6-7,10-11,15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545118 (CHEMBL4637599) Show SMILES CC(C)CCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 Show InChI InChI=1S/C26H26F6N2O3/c1-15(2)9-10-37-22-19-7-5-6-8-20(19)34(4)24(36)21(22)23(35)33(3)14-16-11-17(25(27,28)29)13-18(12-16)26(30,31)32/h5-8,11-13,15H,9-10,14H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1 (Homo sapiens (Human))	BDBM50545117 (CHEMBL4647686) Show SMILES CCCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 Show InChI InChI=1S/C24H22F6N2O3/c1-4-9-35-20-17-7-5-6-8-18(17)32(3)22(34)19(20)21(33)31(2)13-14-10-15(23(25,26)27)12-16(11-14)24(28,29)30/h5-8,10-12H,4,9,13H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	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) Article DOI: 10.1016/j.bmc.2020.115376 BindingDB Entry DOI: 10.7270/Q2J106QT
					More data for this Ligand-Target Pair