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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'qi' and Initial = 'xy'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 160n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry

Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50424979
PNG
(CHEMBL2311747)
Show SMILES Brc1ccc(cc1)C1=NN(C(C1)c1ccc2OCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C25H17Br2N3O2S/c26-18-6-1-15(2-7-18)20-12-22(17-5-10-23-24(11-17)32-14-31-23)30(29-20)25-28-21(13-33-25)16-3-8-19(27)9-4-16/h1-11,13,22H,12,14H2
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n/an/a 180n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry

Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50424976
PNG
(CHEMBL2316785)
Show SMILES Brc1ccc(cc1)C1=NN(C(C1)c1ccc2OCCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C26H19Br2N3O2S/c27-19-6-1-16(2-7-19)21-14-23(18-5-10-24-25(13-18)33-12-11-32-24)31(30-21)26-29-22(15-34-26)17-3-8-20(28)9-4-17/h1-10,13,15,23H,11-12,14H2
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n/an/a 460n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry

Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50424980
PNG
(CHEMBL2316794)
Show SMILES COc1ccc(cc1)-c1csc(n1)N1N=C(CC1c1ccc2OCOc2c1)c1ccc(Br)cc1 |c:16|
Show InChI InChI=1S/C26H20BrN3O3S/c1-31-20-9-4-17(5-10-20)22-14-34-26(28-22)30-23(18-6-11-24-25(12-18)33-15-32-24)13-21(29-30)16-2-7-19(27)8-3-16/h2-12,14,23H,13,15H2,1H3
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n/an/a 850n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry

Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50424977
PNG
(CHEMBL2316784)
Show SMILES COc1ccc(cc1)-c1csc(n1)N1N=C(CC1c1ccc2OCCOc2c1)c1ccc(Br)cc1 |c:16|
Show InChI InChI=1S/C27H22BrN3O3S/c1-32-21-9-4-18(5-10-21)23-16-35-27(29-23)31-24(15-22(30-31)17-2-7-20(28)8-3-17)19-6-11-25-26(14-19)34-13-12-33-25/h2-11,14,16,24H,12-13,15H2,1H3
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n/an/a 1.32E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry

Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254217
PNG
(CHEMBL4092416)
Show SMILES Cc1ccccc1COc1ccccc1-c1nc2cccnc2o1
Show InChI InChI=1S/C20H16N2O2/c1-14-7-2-3-8-15(14)13-23-18-11-5-4-9-16(18)19-22-17-10-6-12-21-20(17)24-19/h2-12H,13H2,1H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50424978
PNG
(CHEMBL2316777)
Show SMILES Cc1ccc(cc1)C1=NN(C(C1)c1ccc2OCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C26H20BrN3O2S/c1-16-2-4-17(5-3-16)21-13-23(19-8-11-24-25(12-19)32-15-31-24)30(29-21)26-28-22(14-33-26)18-6-9-20(27)10-7-18/h2-12,14,23H,13,15H2,1H3
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n/an/a 2.23E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry

Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254231
PNG
(CHEMBL4084661)
Show SMILES Fc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1
Show InChI InChI=1S/C19H13FN2O2/c20-14-6-3-5-13(11-14)12-23-17-9-2-1-7-15(17)18-22-16-8-4-10-21-19(16)24-18/h1-11H,12H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254224
PNG
(CHEMBL4100851)
Show SMILES Cc1c(F)cccc1COc1ccccc1-c1nc2cccnc2o1
Show InChI InChI=1S/C20H15FN2O2/c1-13-14(6-4-8-16(13)21)12-24-18-10-3-2-7-15(18)19-23-17-9-5-11-22-20(17)25-19/h2-11H,12H2,1H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50424981
PNG
(CHEMBL2316793)
Show SMILES Clc1ccc(cc1)C1=NN(C(C1)c1ccc2OCOc2c1)c1nc(cs1)-c1ccc(Br)cc1 |t:8|
Show InChI InChI=1S/C25H17BrClN3O2S/c26-18-6-1-16(2-7-18)21-13-33-25(28-21)30-22(17-5-10-23-24(11-17)32-14-31-23)12-20(29-30)15-3-8-19(27)9-4-15/h1-11,13,22H,12,14H2
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n/an/a 2.38E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human HER2 cytoplasmic domain (amino acids 676 to 1245) expressed in Sf9 cells by DELFIA time resolved fluorometry

Bioorg Med Chem 21: 448-55 (2012)


Article DOI: 10.1016/j.bmc.2012.11.020
BindingDB Entry DOI: 10.7270/Q2NS0W7B
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254232
PNG
(CHEMBL4076807)
Show SMILES COc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1
Show InChI InChI=1S/C20H16N2O3/c1-23-15-7-4-6-14(12-15)13-24-18-10-3-2-8-16(18)19-22-17-9-5-11-21-20(17)25-19/h2-12H,13H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254233
PNG
(CHEMBL4077085)
Show SMILES Clc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1
Show InChI InChI=1S/C19H13ClN2O2/c20-14-6-3-5-13(11-14)12-23-17-9-2-1-7-15(17)18-22-16-8-4-10-21-19(16)24-18/h1-11H,12H2
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n/an/a 4.10E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254229
PNG
(CHEMBL4092156)
Show SMILES Cc1cccc(C)c1COc1ccccc1-c1nc2cccnc2o1
Show InChI InChI=1S/C21H18N2O2/c1-14-7-5-8-15(2)17(14)13-24-19-11-4-3-9-16(19)20-23-18-10-6-12-22-21(18)25-20/h3-12H,13H2,1-2H3
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n/an/a 4.40E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254223
PNG
(CHEMBL4077313)
Show SMILES CCc1ccccc1COc1ccccc1-c1nc2cccnc2o1
Show InChI InChI=1S/C21H18N2O2/c1-2-15-8-3-4-9-16(15)14-24-19-12-6-5-10-17(19)20-23-18-11-7-13-22-21(18)25-20/h3-13H,2,14H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
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))		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))		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))		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))		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 2


(Homo sapiens (Human))		BDBM50254230
PNG
(CHEMBL4093733)
Show SMILES C(Oc1ccccc1-c1nc2cccnc2o1)c1ccccc1
Show InChI InChI=1S/C19H14N2O2/c1-2-7-14(8-3-1)13-22-17-11-5-4-9-15(17)18-21-16-10-6-12-20-19(16)23-18/h1-12H,13H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254221
PNG
(CHEMBL4093369)
Show SMILES Cc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1
Show InChI InChI=1S/C20H16N2O2/c1-14-6-4-7-15(12-14)13-23-18-10-3-2-8-16(18)19-22-17-9-5-11-21-20(17)24-19/h2-12H,13H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50254222
PNG
(CHEMBL4099898)
Show SMILES COc1ccccc1COc1ccccc1-c1nc2cccnc2o1
Show InChI InChI=1S/C20H16N2O3/c1-23-17-10-4-2-7-14(17)13-24-18-11-5-3-8-15(18)19-22-16-9-6-12-21-20(16)25-19/h2-12H,13H2,1H3
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n/an/a 1.91E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50447012
PNG
(CHEMBL1446389)
Show SMILES N#CC(Nc1ccccc1)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C21H18N2O/c22-15-20(23-18-11-5-2-6-12-18)19-13-7-8-14-21(19)24-16-17-9-3-1-4-10-17/h1-14,20,23H,16H2
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n/an/a 2.10E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry, School of Pharmacy, Fudan University, No. 826, Zhangheng Rd., Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPL...

Bioorg Med Chem Lett 27: 3511-3515 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.074
BindingDB Entry DOI: 10.7270/Q28918BC
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))		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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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))		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))		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))		BDBM50117854
PNG
(CHEMBL3613996)
Show SMILES COc1cc(F)ccc1NC(=O)COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
Show InChI InChI=1S/C23H23FN2O5S/c1-30-22-15-18(24)7-12-21(22)26-23(27)16-31-19-8-10-20(11-9-19)32(28,29)25-14-13-17-5-3-2-4-6-17/h2-12,15,25H,13-14,16H2,1H3,(H,26,27)
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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))		BDBM50117852
PNG
(CHEMBL3613994)
Show SMILES FC(F)(F)Oc1ccccc1NC(=O)COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
Show InChI InChI=1S/C23H21F3N2O5S/c24-23(25,26)33-21-9-5-4-8-20(21)28-22(29)16-32-18-10-12-19(13-11-18)34(30,31)27-15-14-17-6-2-1-3-7-17/h1-13,27H,14-16H2,(H,28,29)
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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))		BDBM50117851
PNG
(CHEMBL3613993)
Show SMILES O=C(COc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)Nc1ccccc1C#N
Show InChI InChI=1S/C23H21N3O4S/c24-16-19-8-4-5-9-22(19)26-23(27)17-30-20-10-12-21(13-11-20)31(28,29)25-15-14-18-6-2-1-3-7-18/h1-13,25H,14-15,17H2,(H,26,27)
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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))		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))		BDBM50117837
PNG
(CHEMBL3613980)
Show SMILES Clc1ccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C21H19ClN2O4S/c22-17-8-6-16(7-9-17)14-23-21(25)15-28-19-10-12-20(13-11-19)29(26,27)24-18-4-2-1-3-5-18/h1-13,24H,14-15H2,(H,23,25)
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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))		BDBM50117835
PNG
(CHEMBL3613978)
Show SMILES Clc1ccc(CNC(=O)COc2ccc(cc2)S(=O)(=O)NCCCc2ccccc2)cc1
Show InChI InChI=1S/C24H25ClN2O4S/c25-21-10-8-20(9-11-21)17-26-24(28)18-31-22-12-14-23(15-13-22)32(29,30)27-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,27H,4,7,16-18H2,(H,26,28)
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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))		BDBM50117834
PNG
(CHEMBL3613977)
Show SMILES Clc1ccc(CNC(=O)COc2ccc(cc2)C(=O)Nc2ccncc2)cc1
Show InChI InChI=1S/C21H18ClN3O3/c22-17-5-1-15(2-6-17)13-24-20(26)14-28-19-7-3-16(4-8-19)21(27)25-18-9-11-23-12-10-18/h1-12H,13-14H2,(H,24,26)(H,23,25,27)
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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))		BDBM50117833
PNG
(CHEMBL3613976)
Show SMILES Clc1ccc(CNC(=O)COc2ccc(cc2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C24H23ClN2O3/c25-21-10-6-19(7-11-21)16-27-23(28)17-30-22-12-8-20(9-13-22)24(29)26-15-14-18-4-2-1-3-5-18/h1-13H,14-17H2,(H,26,29)(H,27,28)
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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))		BDBM50117855
PNG
(CHEMBL3613997)
Show SMILES [K+].[H][C@]12C[C@@H](OC([S-])=S)[C@]([H])(C1)[C@@]1([H])CCC[C@@]21[H] |r,THB:5:4:17.12:11|
Show InChI InChI=1S/C11H16OS2.K/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h6-10H,1-5H2,(H,13,14);/q;+1/p-1/t6-,7-,8-,9+,10+;/m0./s1
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n/an/a 2.19E+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