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Compile Data Set for Download or QSAR

Found 64 hits of ic50 data for polymerid = 50006957   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545128
PNG
(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
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n/an/a 850n/an/an/an/an/an/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))		BDBM50282224
PNG
(CHEMBL4172856)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.

Eur J Med Chem 136: 283-293 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50242188
PNG
(6-(8'Z-pentadecenyl)-salicylicacid | 6-[8'(Z)-pent...)
Show SMILES CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
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n/an/a 1.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin)

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117841
PNG
(CHEMBL3613983)
Show SMILES Brc1ccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C23H23BrN2O4S/c24-20-8-6-19(7-9-20)16-25-23(27)17-30-21-10-12-22(13-11-21)31(28,29)26-15-14-18-4-2-1-3-5-18/h1-13,26H,14-17H2,(H,25,27)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545129
PNG
(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
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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))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545122
PNG
(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
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n/an/a 3.40E+3n/an/an/an/an/an/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))		BDBM50182486
PNG
(MALABARICONE B)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1
Show InChI InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
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n/an/a 3.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50182487
PNG
(Malabaricone A)
Show SMILES Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117832
PNG
(CHEMBL3613975)
Show SMILES Clc1ccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C23H23ClN2O4S/c24-20-8-6-19(7-9-20)16-25-23(27)17-30-21-10-12-22(13-11-21)31(28,29)26-15-14-18-4-2-1-3-5-18/h1-13,26H,14-17H2,(H,25,27)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117840
PNG
(CHEMBL3612087)
Show SMILES COc1ccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C24H26N2O5S/c1-30-21-9-7-20(8-10-21)17-25-24(27)18-31-22-11-13-23(14-12-22)32(28,29)26-16-15-19-5-3-2-4-6-19/h2-14,26H,15-18H2,1H3,(H,25,27)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50182488
PNG
(CHEMBL3819036)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cc(O)cc2O)cc1
Show InChI InChI=1S/C21H26O5/c22-16-11-9-15(10-12-16)7-5-3-1-2-4-6-8-18(24)21-19(25)13-17(23)14-20(21)26/h9-14,22-23,25-26H,1-8H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
BindingDB Entry DOI: 10.7270/Q2WS8XPS
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117845
PNG
(CHEMBL3613987)
Show SMILES Clc1ccc(NC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C22H21ClN2O4S/c23-18-6-8-19(9-7-18)25-22(26)16-29-20-10-12-21(13-11-20)30(27,28)24-15-14-17-4-2-1-3-5-17/h1-13,24H,14-16H2,(H,25,26)
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n/an/a 6.60E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117842
PNG
(CHEMBL3613984)
Show SMILES Fc1ccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C23H23FN2O4S/c24-20-8-6-19(7-9-20)16-25-23(27)17-30-21-10-12-22(13-11-21)31(28,29)26-15-14-18-4-2-1-3-5-18/h1-13,26H,14-17H2,(H,25,27)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117853
PNG
(CHEMBL3613995)
Show SMILES COc1cccc(NC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)c1
Show InChI InChI=1S/C23H24N2O5S/c1-29-21-9-5-8-19(16-21)25-23(26)17-30-20-10-12-22(13-11-20)31(27,28)24-15-14-18-6-3-2-4-7-18/h2-13,16,24H,14-15,17H2,1H3,(H,25,26)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545126
PNG
(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
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n/an/a 1.00E+4n/an/an/an/an/an/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))		BDBM50117846
PNG
(CHEMBL3613988)
Show SMILES Fc1ccc(NC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C22H21FN2O4S/c23-18-6-8-19(9-7-18)25-22(26)16-29-20-10-12-21(13-11-20)30(27,28)24-15-14-17-4-2-1-3-5-17/h1-13,24H,14-16H2,(H,25,26)
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n/an/a 1.05E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545121
PNG
(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
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n/an/a 1.40E+4n/an/an/an/an/an/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
PNG
(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
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n/an/a 1.40E+4n/an/an/an/an/an/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))		BDBM50282208
PNG
(CHEMBL4177314)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCc2ccnc(c2)-c2ccccc2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C33H25F6N3O3/c1-41(18-21-14-23(32(34,35)36)17-24(15-21)33(37,38)39)30(43)28-29(25-10-6-7-11-27(25)42(2)31(28)44)45-19-20-12-13-40-26(16-20)22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal FLAG tagged human SMS1 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincuba...

Eur J Med Chem 136: 283-293 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117848
PNG
(CHEMBL3613990)
Show SMILES COc1ccccc1NC(=O)COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
Show InChI InChI=1S/C23H24N2O5S/c1-29-22-10-6-5-9-21(22)25-23(26)17-30-19-11-13-20(14-12-19)31(27,28)24-16-15-18-7-3-2-4-8-18/h2-14,24H,15-17H2,1H3,(H,25,26)
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n/an/a 1.42E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117844
PNG
(CHEMBL3613986)
Show SMILES O=C(COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C22H22N2O4S/c25-22(24-19-9-5-2-6-10-19)17-28-20-11-13-21(14-12-20)29(26,27)23-16-15-18-7-3-1-4-8-18/h1-14,23H,15-17H2,(H,24,25)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545114
PNG
(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
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n/an/a 1.50E+4n/an/an/an/an/an/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
PNG
(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
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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))		BDBM50117843
PNG
(CHEMBL3613985)
Show SMILES Fc1cccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)c1
Show InChI InChI=1S/C23H23FN2O4S/c24-20-8-4-7-19(15-20)16-25-23(27)17-30-21-9-11-22(12-10-21)31(28,29)26-14-13-18-5-2-1-3-6-18/h1-12,15,26H,13-14,16-17H2,(H,25,27)
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n/an/a 1.56E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545127
PNG
(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
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n/an/a 1.80E+4n/an/an/an/an/an/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
PNG
(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
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n/an/a 1.90E+4n/an/an/an/an/an/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
PNG
(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
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n/an/a 2.20E+4n/an/an/an/an/an/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))		BDBM50117839
PNG
(CHEMBL3613982)
Show SMILES O=C(COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)NCc1ccccc1
Show InChI InChI=1S/C23H24N2O4S/c26-23(24-17-20-9-5-2-6-10-20)18-29-21-11-13-22(14-12-21)30(27,28)25-16-15-19-7-3-1-4-8-19/h1-14,25H,15-18H2,(H,24,26)
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n/an/a 2.31E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545119
PNG
(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
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n/an/a 2.50E+4n/an/an/an/an/an/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))		BDBM50458937
PNG
(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)
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n/an/a 3.30E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458939
PNG
(CHEMBL4202436)
Show SMILES Cc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12
Show InChI InChI=1S/C21H19N3O2/c1-14-6-3-7-15(2)17(14)13-25-18-9-4-10-19-20(18)21(24-26-19)23-16-8-5-11-22-12-16/h3-12H,13H2,1-2H3,(H,23,24)
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n/an/a 4.70E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458926
PNG
(CHEMBL4211357)
Show SMILES COc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
Show InChI InChI=1S/C20H17N3O3/c1-24-16-8-3-2-6-14(16)13-25-17-9-4-10-18-19(17)20(23-26-18)22-15-7-5-11-21-12-15/h2-12H,13H2,1H3,(H,22,23)
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n/an/a 4.80E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117836
PNG
(CHEMBL3613979)
Show SMILES Clc1ccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)NCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H20Cl2N2O4S/c23-18-5-1-16(2-6-18)13-25-22(27)15-30-20-9-11-21(12-10-20)31(28,29)26-14-17-3-7-19(24)8-4-17/h1-12,26H,13-15H2,(H,25,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117838
PNG
(CHEMBL3613981)
Show SMILES O=C(COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)NCCc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-24(25-17-15-20-7-3-1-4-8-20)19-30-22-11-13-23(14-12-22)31(28,29)26-18-16-21-9-5-2-6-10-21/h1-14,26H,15-19H2,(H,25,27)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117847
PNG
(CHEMBL3613989)
Show SMILES COc1ccc(NC(=O)COc2ccc(cc2)S(=O)(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C23H24N2O5S/c1-29-20-9-7-19(8-10-20)25-23(26)17-30-21-11-13-22(14-12-21)31(27,28)24-16-15-18-5-3-2-4-6-18/h2-14,24H,15-17H2,1H3,(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458921
PNG
(CHEMBL4204352)
Show SMILES Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1
Show InChI InChI=1S/C19H13ClFN3O2/c20-15-7-6-13(21)9-12(15)11-25-16-4-1-5-17-18(16)19(24-26-17)23-14-3-2-8-22-10-14/h1-10H,11H2,(H,23,24)
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n/an/a 5.60E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458919
PNG
(CHEMBL4207944)
Show SMILES FC(F)(F)Oc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
Show InChI InChI=1S/C20H14F3N3O3/c21-20(22,23)28-15-7-2-1-5-13(15)12-27-16-8-3-9-17-18(16)19(26-29-17)25-14-6-4-10-24-11-14/h1-11H,12H2,(H,25,26)
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n/an/a 6.70E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458938
PNG
(CHEMBL4203399)
Show SMILES Clc1cccc(Cl)c1COc1cccc2onc(Nc3cccnc3)c12
Show InChI InChI=1S/C19H13Cl2N3O2/c20-14-5-1-6-15(21)13(14)11-25-16-7-2-8-17-18(16)19(24-26-17)23-12-4-3-9-22-10-12/h1-10H,11H2,(H,23,24)
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n/an/a 7.00E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458932
PNG
(CHEMBL4217676)
Show SMILES Cc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
Show InChI InChI=1S/C20H17N3O2/c1-14-6-2-3-7-15(14)13-24-17-9-4-10-18-19(17)20(23-25-18)22-16-8-5-11-21-12-16/h2-12H,13H2,1H3,(H,22,23)
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n/an/a 7.00E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458942
PNG
(CHEMBL4202973)
Show SMILES Clc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
Show InChI InChI=1S/C19H14ClN3O2/c20-15-7-2-1-5-13(15)12-24-16-8-3-9-17-18(16)19(23-25-17)22-14-6-4-10-21-11-14/h1-11H,12H2,(H,22,23)
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n/an/a 7.90E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50458927
PNG
(CHEMBL4214637)
Show SMILES Clc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
Show InChI InChI=1S/C19H14ClN3O2/c20-14-5-1-4-13(10-14)12-24-16-7-2-8-17-18(16)19(23-25-17)22-15-6-3-9-21-11-15/h1-11H,12H2,(H,22,23)
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n/an/a 8.00E+4n/an/an/an/an/an/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
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50282209
PNG
(CHEMBL1161894)
Show SMILES SC(=S)OC1CC2CC1C1CCCC21 |THB:3:4:7:9.13,10:9:7:4.5,12:13:7:4.5|
Show InChI InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)
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n/an/a 8.60E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human Dihydrofolate reductase

Eur J Med Chem 136: 283-293 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.067
BindingDB Entry DOI: 10.7270/Q29G5QB9
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117849
PNG
(CHEMBL3613991)
Show SMILES Cc1ccccc1NC(=O)COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
Show InChI InChI=1S/C23H24N2O4S/c1-18-7-5-6-10-22(18)25-23(26)17-29-20-11-13-21(14-12-20)30(27,28)24-16-15-19-8-3-2-4-9-19/h2-14,24H,15-17H2,1H3,(H,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50117850
PNG
(CHEMBL3613992)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
Show InChI InChI=1S/C22H21N3O6S/c26-22(24-20-8-4-5-9-21(20)25(27)28)16-31-18-10-12-19(13-11-18)32(29,30)23-15-14-17-6-2-1-3-7-17/h1-13,23H,14-16H2,(H,24,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPL...

Bioorg Med Chem 23: 6173-84 (2015)


Article DOI: 10.1016/j.bmc.2015.07.060
BindingDB Entry DOI: 10.7270/Q2NG4SF6
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50545118
PNG
(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
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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
PNG
(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
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n/an/a>1.00E+5n/an/an/an/an/an/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
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