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Compile Data Set for Download or QSAR

Found 275 hits Enz. Inhib. hit(s) with Target = 'Sphingomyelin phosphodiesterase'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neutral sphingomyelinase


(Homo sapiens (Human))
BDBM50122309
PNG
(((3S,4R)-1,1-Difluoro-3-hexadecanoylamino-4-hydrox...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(O)(O)=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)/t23-,25+/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against schyphostatin of neutral sphingomyelinase (N-SMase) from bovine brain microsome


Bioorg Med Chem Lett 13: 229-36 (2002)


Article DOI: 10.1016/s0960-894x(02)00888-0
BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Homo sapiens)
BDBM50520425
PNG
(CHEMBL4556453)
Show SMILES CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=S)NC(C)(C)C
Show InChI InChI=1S/C28H58N3O5PS/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)25(29-27(38)30-28(2,3)4)24-36-37(33,34)35-23-22-31(5,6)7/h20-21,25-26,32H,8-19,22-24H2,1-7H3,(H2-,29,30,33,34,38)/b21-20+/t25-,26+/m1/s1
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7.00E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of acid sphingomyelinase (unknown origin)


J Med Chem 63: 961-974 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00739
More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens (Human))
BDBM50122310
PNG
(((2R,3R,4R)-1,1-Difluoro-3-hexadecanoylamino-2,4-d...)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C26H44F2NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(30)29-23(24(31)21-18-15-14-16-19-21)25(32)26(27,28)36(33,34)35/h14-16,18-19,23-25,31-32H,2-13,17,20H2,1H3,(H,29,30)(H2,33,34,35)/t23-,24-,25-/m1/s1
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2.53E+5n/an/an/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral sphingomyelinase (N-SMase) from bovine brain microsomes


Bioorg Med Chem Lett 13: 229-36 (2002)


Article DOI: 10.1016/s0960-894x(02)00888-0
BindingDB Entry DOI: 10.7270/Q2K64HFH
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521402
PNG
(CHEMBL4471834)
Show SMILES CCOc1cc(cc(OCC)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C23H22N2O3S/c1-3-27-17-13-16(14-18(22(17)26)28-4-2)23-24-20(15-9-6-5-7-10-15)21(25-23)19-11-8-12-29-19/h5-14,26H,3-4H2,1-2H3,(H,24,25)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521404
PNG
(CHEMBL4449307)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(c(C)[nH]1)-c1cccs1
Show InChI InChI=1S/C16H16N2O3S/c1-9-14(13-5-4-6-22-13)18-16(17-9)10-7-11(20-2)15(19)12(8-10)21-3/h4-8,19H,1-3H3,(H,17,18)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521420
PNG
(CHEMBL4467223)
Show SMILES COc1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1cc(OC)c(O)c(OC)c1
Show InChI InChI=1S/C25H24N2O5/c1-29-18-9-5-15(6-10-18)22-23(16-7-11-19(30-2)12-8-16)27-25(26-22)17-13-20(31-3)24(28)21(14-17)32-4/h5-14,28H,1-4H3,(H,26,27)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM67506
PNG
(4-(4,5-diphenyl-1,3-dihydroimidazol-2-ylidene)-2,6...)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H20N2O3/c1-27-18-13-17(14-19(28-2)22(18)26)23-24-20(15-9-5-3-6-10-15)21(25-23)16-11-7-4-8-12-16/h3-14,26H,1-2H3,(H,24,25)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521405
PNG
(CHEMBL4551018)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(C)c([nH]1)-c1ccccc1
Show InChI InChI=1S/C18H18N2O3/c1-11-16(12-7-5-4-6-8-12)20-18(19-11)13-9-14(22-2)17(21)15(10-13)23-3/h4-10,21H,1-3H3,(H,19,20)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Homo sapiens)
BDBM50370179
PNG
(CHEMBL4163007)
Show SMILES CCCCCCCCCC(N)(OP(O)(O)=O)OP(O)(O)=O
Show InChI InChI=1S/C10H25NO8P2/c1-2-3-4-5-6-7-8-9-10(11,18-20(12,13)14)19-21(15,16)17/h2-9,11H2,1H3,(H2,12,13,14)(H2,15,16,17)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay


Eur J Med Chem 151: 389-400 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.065
BindingDB Entry DOI: 10.7270/Q21R6T2M
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Homo sapiens)
BDBM50520416
PNG
(CHEMBL4553570)
Show SMILES CCCCCCCC(N)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-7-8(9,16(10,11)12)17(13,14)15/h2-7,9H2,1H3,(H2,10,11,12)(H2,13,14,15)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of acid sphingomyelinase (unknown origin)


J Med Chem 63: 961-974 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00739
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521425
PNG
(CHEMBL4449305)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(-c2cccs2)c([nH]1)-c1cccs1
Show InChI InChI=1S/C19H16N2O3S2/c1-23-12-9-11(10-13(24-2)18(12)22)19-20-16(14-5-3-7-25-14)17(21-19)15-6-4-8-26-15/h3-10,22H,1-2H3,(H,20,21)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521419
PNG
(CHEMBL1342201)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C21H18N2O3S/c1-25-15-11-14(12-16(26-2)20(15)24)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-27-17/h3-12,24H,1-2H3,(H,22,23)
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n/an/a 30n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521419
PNG
(CHEMBL1342201)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C21H18N2O3S/c1-25-15-11-14(12-16(26-2)20(15)24)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-27-17/h3-12,24H,1-2H3,(H,22,23)
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521406
PNG
(CHEMBL4458407)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(-c2ccco2)c([nH]1)-c1ccco1
Show InChI InChI=1S/C19H16N2O5/c1-23-14-9-11(10-15(24-2)18(14)22)19-20-16(12-5-3-7-25-12)17(21-19)13-6-4-8-26-13/h3-10,22H,1-2H3,(H,20,21)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521413
PNG
(CHEMBL4565746)
Show SMILES CC(C)Oc1cc(cc(OC(C)C)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C25H26N2O3S/c1-15(2)29-19-13-18(14-20(24(19)28)30-16(3)4)25-26-22(17-9-6-5-7-10-17)23(27-25)21-11-8-12-31-21/h5-16,28H,1-4H3,(H,26,27)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521408
PNG
(CHEMBL4468906)
Show SMILES CCCCc1[nH]c(nc1C)-c1cc(OC)c(O)c(OC)c1
Show InChI InChI=1S/C16H22N2O3/c1-5-6-7-12-10(2)17-16(18-12)11-8-13(20-3)15(19)14(9-11)21-4/h8-9,19H,5-7H2,1-4H3,(H,17,18)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521407
PNG
(CHEMBL4577390)
Show SMILES COc1cc(cc(OC)c1O)-c1ncc([nH]1)-c1ccccc1
Show InChI InChI=1S/C17H16N2O3/c1-21-14-8-12(9-15(22-2)16(14)20)17-18-10-13(19-17)11-6-4-3-5-7-11/h3-10,20H,1-2H3,(H,18,19)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521399
PNG
(CHEMBL4588691)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1ccc(C)cc1)-c1ccc(C)cc1
Show InChI InChI=1S/C25H24N2O3/c1-15-5-9-17(10-6-15)22-23(18-11-7-16(2)8-12-18)27-25(26-22)19-13-20(29-3)24(28)21(14-19)30-4/h5-14,28H,1-4H3,(H,26,27)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Homo sapiens)
BDBM50370125
PNG
(CHEMBL4176817)
Show SMILES CCCCCCCCCCCC(O)(OP(O)(O)=O)OP(O)(O)=O
Show InChI InChI=1S/C12H28O9P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20-22(14,15)16)21-23(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay


Eur J Med Chem 151: 389-400 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.065
BindingDB Entry DOI: 10.7270/Q21R6T2M
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521428
PNG
(CHEMBL4471548)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)C(C)C)-c1ccccc1
Show InChI InChI=1S/C20H22N2O3/c1-12(2)17-18(13-8-6-5-7-9-13)22-20(21-17)14-10-15(24-3)19(23)16(11-14)25-4/h5-12,23H,1-4H3,(H,21,22)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540386
PNG
(CHEMBL4647644)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CCCC1
Show InChI InChI=1S/C20H24N4O2/c1-13-11-16(23-9-5-6-10-23)20-21-14(2)19(24(20)22-13)15-7-8-17(25-3)18(12-15)26-4/h7-8,11-12H,5-6,9-10H2,1-4H3
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521427
PNG
(CHEMBL4533205)
Show SMILES Oc1c(OCC(F)(F)F)cc(cc1OCC(F)(F)F)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C23H16F6N2O3S/c24-22(25,26)11-33-15-9-14(10-16(20(15)32)34-12-23(27,28)29)21-30-18(13-5-2-1-3-6-13)19(31-21)17-7-4-8-35-17/h1-10,32H,11-12H2,(H,30,31)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540378
PNG
(CHEMBL4634085)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C27H31N5O4S/c1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3/t21-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521421
PNG
(CHEMBL4514045)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(C(C)C)c([nH]1)C(C)C
Show InChI InChI=1S/C17H24N2O3/c1-9(2)14-15(10(3)4)19-17(18-14)11-7-12(21-5)16(20)13(8-11)22-6/h7-10,20H,1-6H3,(H,18,19)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540383
PNG
(CHEMBL4635273)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)c1cccs1
Show InChI InChI=1S/C24H27N5O4S2/c1-15-12-19(28-10-9-18(14-28)27-35(30,31)22-6-5-11-34-22)24-25-16(2)23(29(24)26-15)17-7-8-20(32-3)21(13-17)33-4/h5-8,11-13,18,27H,9-10,14H2,1-4H3/t18-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540376
PNG
(CHEMBL4644091)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C23H29N5O4S/c1-14-11-19(27-10-9-17(13-27)26-33(29,30)18-6-7-18)23-24-15(2)22(28(23)25-14)16-5-8-20(31-3)21(12-16)32-4/h5,8,11-12,17-18,26H,6-7,9-10,13H2,1-4H3/t17-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540363
PNG
(CHEMBL4643888)
Show SMILES CCCCCC(=O)N[C@@H]1CCN(C1)c1cc(C)nn2c(c(C)nc12)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C26H35N5O3/c1-6-7-8-9-24(32)28-20-12-13-30(16-20)21-14-17(2)29-31-25(18(3)27-26(21)31)19-10-11-22(33-4)23(15-19)34-5/h10-11,14-15,20H,6-9,12-13,16H2,1-5H3,(H,28,32)/t20-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540366
PNG
(CHEMBL4635335)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)C(F)(F)c1ccccc1
Show InChI InChI=1S/C28H29F2N5O3/c1-17-14-22(34-13-12-21(16-34)32-27(36)28(29,30)20-8-6-5-7-9-20)26-31-18(2)25(35(26)33-17)19-10-11-23(37-3)24(15-19)38-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H,32,36)/t21-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521412
PNG
(CHEMBL4540577)
Show SMILES Oc1c(OC2CCCC2)cc(cc1OC1CCCC1)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C29H30N2O3S/c32-28-23(33-21-11-4-5-12-21)17-20(18-24(28)34-22-13-6-7-14-22)29-30-26(19-9-2-1-3-10-19)27(31-29)25-15-8-16-35-25/h1-3,8-10,15-18,21-22,32H,4-7,11-14H2,(H,30,31)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521430
PNG
(CHEMBL4573101)
Show SMILES CCc1nc([nH]c1CC)-c1cc(OC)c(O)c(OC)c1
Show InChI InChI=1S/C15H20N2O3/c1-5-10-11(6-2)17-15(16-10)9-7-12(19-3)14(18)13(8-9)20-4/h7-8,18H,5-6H2,1-4H3,(H,16,17)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521429
PNG
(CHEMBL4436316)
Show SMILES COc1cc(cc(OC)c1O)-c1nc(c[nH]1)-c1ccc(C)cc1
Show InChI InChI=1S/C18H18N2O3/c1-11-4-6-12(7-5-11)14-10-19-18(20-14)13-8-15(22-2)17(21)16(9-13)23-3/h4-10,21H,1-3H3,(H,19,20)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540349
PNG
(CHEMBL4648675)
Show SMILES CSc1ccc(cc1)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(C)=O
Show InChI InChI=1S/C21H25N5OS/c1-13-11-19(25-10-9-17(12-25)23-15(3)27)21-22-14(2)20(26(21)24-13)16-5-7-18(28-4)8-6-16/h5-8,11,17H,9-10,12H2,1-4H3,(H,23,27)/t17-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540365
PNG
(CHEMBL4633254)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)COc1ccccc1
Show InChI InChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-21(16-32)30-26(34)17-37-22-8-6-5-7-9-22)28-29-19(2)27(33(28)31-18)20-10-11-24(35-3)25(15-20)36-4/h5-11,14-15,21H,12-13,16-17H2,1-4H3,(H,30,34)/t21-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540384
PNG
(CHEMBL4644595)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H28N6O4S/c1-17-13-23(32-12-11-21(16-32)31-38(34,35)22-8-5-19(15-28)6-9-22)27-29-18(2)26(33(27)30-17)20-7-10-24(36-3)25(14-20)37-4/h5-10,13-14,21,31H,11-12,16H2,1-4H3/t21-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540382
PNG
(CHEMBL4640034)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)c1ccc(cc1)C(C)=O
Show InChI InChI=1S/C28H31N5O5S/c1-17-14-24(28-29-18(2)27(33(28)30-17)21-8-11-25(37-4)26(15-21)38-5)32-13-12-22(16-32)31-39(35,36)23-9-6-20(7-10-23)19(3)34/h6-11,14-15,22,31H,12-13,16H2,1-5H3/t22-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540381
PNG
(CHEMBL4632415)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O4S/c1-16-13-22(26-31-17(2)25(35(26)32-16)18-5-10-23(38-3)24(14-18)39-4)34-12-11-20(15-34)33-40(36,37)21-8-6-19(7-9-21)27(28,29)30/h5-10,13-14,20,33H,11-12,15H2,1-4H3/t20-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540372
PNG
(CHEMBL4648184)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)Oc1cccc(C)c1
Show InChI InChI=1S/C28H31N5O4/c1-17-7-6-8-22(13-17)37-28(34)30-21-11-12-32(16-21)23-14-18(2)31-33-26(19(3)29-27(23)33)20-9-10-24(35-4)25(15-20)36-5/h6-10,13-15,21H,11-12,16H2,1-5H3,(H,30,34)/t21-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540356
PNG
(CHEMBL4632464)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1cc(C)nn2c(c(C)nc12)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H22F3N5O2/c1-12-10-18(28-9-8-16(11-28)26-14(3)30)20-25-13(2)19(29(20)27-12)15-4-6-17(7-5-15)31-21(22,23)24/h4-7,10,16H,8-9,11H2,1-3H3,(H,26,30)/t16-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540369
PNG
(CHEMBL4632713)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)Nc1ccccc1
Show InChI InChI=1S/C27H30N6O3/c1-17-14-22(32-13-12-21(16-32)30-27(34)29-20-8-6-5-7-9-20)26-28-18(2)25(33(26)31-17)19-10-11-23(35-3)24(15-19)36-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H2,29,30,34)/t21-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50521410
PNG
(CHEMBL4441694)
Show SMILES COc1cc(cc(OC)c1O)-c1ncc(C)[nH]1
Show InChI InChI=1S/C12H14N2O3/c1-7-6-13-12(14-7)8-4-9(16-2)11(15)10(5-8)17-3/h4-6,15H,1-3H3,(H,13,14)
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Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...


Eur J Med Chem 170: 276-289 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.015
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase


(Homo sapiens)
BDBM50370079
PNG
(CHEMBL4167088)
Show SMILES CCCCCCCCCCCC(N)(OP(O)(O)=O)OP(O)(O)=O
Show InChI InChI=1S/C12H29NO8P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20-22(14,15)16)21-23(17,18)19/h2-11,13H2,1H3,(H2,14,15,16)(H2,17,18,19)
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n/an/a 290n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay


Eur J Med Chem 151: 389-400 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.065
BindingDB Entry DOI: 10.7270/Q21R6T2M
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540371
PNG
(CHEMBL4646637)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)OC1CCCCC1
Show InChI InChI=1S/C27H35N5O4/c1-17-14-22(31-13-12-20(16-31)29-27(33)36-21-8-6-5-7-9-21)26-28-18(2)25(32(26)30-17)19-10-11-23(34-3)24(15-19)35-4/h10-11,14-15,20-21H,5-9,12-13,16H2,1-4H3,(H,29,33)/t20-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540370
PNG
(CHEMBL4639494)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-22(16-32)30-28(34)37-17-20-8-6-5-7-9-20)27-29-19(2)26(33(27)31-18)21-10-11-24(35-3)25(15-21)36-4/h5-11,14-15,22H,12-13,16-17H2,1-4H3,(H,30,34)/t22-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540359
PNG
(CHEMBL4647717)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@@H](C1)NC(=O)Oc1ccccc1
Show InChI InChI=1S/C27H29N5O4/c1-17-14-22(31-13-12-20(16-31)29-27(33)36-21-8-6-5-7-9-21)26-28-18(2)25(32(26)30-17)19-10-11-23(34-3)24(15-19)35-4/h5-11,14-15,20H,12-13,16H2,1-4H3,(H,29,33)/t20-/m0/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540358
PNG
(CHEMBL4647138)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)Oc1ccccc1
Show InChI InChI=1S/C27H29N5O4/c1-17-14-22(31-13-12-20(16-31)29-27(33)36-21-8-6-5-7-9-21)26-28-18(2)25(32(26)30-17)19-10-11-23(34-3)24(15-19)35-4/h5-11,14-15,20H,12-13,16H2,1-4H3,(H,29,33)/t20-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540385
PNG
(CHEMBL4649470)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(N)(=O)=O
Show InChI InChI=1S/C20H26N6O4S/c1-12-9-16(25-8-7-15(11-25)24-31(21,27)28)20-22-13(2)19(26(20)23-12)14-5-6-17(29-3)18(10-14)30-4/h5-6,9-10,15,24H,7-8,11H2,1-4H3,(H2,21,27,28)/t15-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540375
PNG
(CHEMBL4644815)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)C(C)C
Show InChI InChI=1S/C23H31N5O4S/c1-14(2)33(29,30)26-18-9-10-27(13-18)19-11-15(3)25-28-22(16(4)24-23(19)28)17-7-8-20(31-5)21(12-17)32-6/h7-8,11-12,14,18,26H,9-10,13H2,1-6H3/t18-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540397
PNG
(CHEMBL4639393)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C28H29N7O2/c1-18-14-24(33-13-12-22(16-33)34-17-23(30-32-34)20-8-6-5-7-9-20)28-29-19(2)27(35(28)31-18)21-10-11-25(36-3)26(15-21)37-4/h5-11,14-15,17,22H,12-13,16H2,1-4H3/t22-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540373
PNG
(CHEMBL4645128)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NC(=O)Oc1ccc2ccccc2c1
Show InChI InChI=1S/C31H31N5O4/c1-19-15-26(30-32-20(2)29(36(30)34-19)23-10-12-27(38-3)28(17-23)39-4)35-14-13-24(18-35)33-31(37)40-25-11-9-21-7-5-6-8-22(21)16-25/h5-12,15-17,24H,13-14,18H2,1-4H3,(H,33,37)/t24-/m1/s1
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Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
Sphingomyelin phosphodiesterase 3


(Homo sapiens)
BDBM50540395
PNG
(CHEMBL4648122)
Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)SC(C)=O
Show InChI InChI=1S/C22H26N4O3S/c1-13-10-18(25-9-8-17(12-25)30-15(3)27)22-23-14(2)21(26(22)24-13)16-6-7-19(28-4)20(11-16)29-5/h6-7,10-11,17H,8-9,12H2,1-5H3/t17-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...


J Med Chem 63: 6028-6056 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00278
More data for this
Ligand-Target Pair
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