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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Neutral sphingomyelinase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Neutral sphingomyelinase


(Homo sapiens)
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 neutral sphingomyelinase (N-SMase) from bovine brain microsomes


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

More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
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 of the compound against neutral sphingomyelinase (N-SMase) from bovine brain microsomes


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

More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
BDBM50100341
PNG
((2E,4E,6E,12E)-(8R,10S,14R)-8,10,12,14-Tetramethyl...)
Show SMILES CC[C@@H](C)\C=C(/C)C[C@@H](C)C[C@@H](C)\C=C\C=C\C=C\C(=O)N[C@H](CO)C[C@]1(O)[C@H]2O[C@H]2C=CC1=O
Show InChI InChI=1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20-,21+,23+,24+,25+,28+,29-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
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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n/an/a 1.00E+3n/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)

More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
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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n/an/a 3.30E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
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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n/an/a 9.90E+4n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
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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n/an/a 9.90E+4n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair
Neutral sphingomyelinase


(Homo sapiens)
BDBM50122311
PNG
(CHEMBL77022 | {2-[((E)-(3S,4R)-1,1-Difluoro-4-hydr...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Show InChI InChI=1S/C42H83F2N2O5P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(48)45-39(38-42(43,44)52(49,50)51-37-36-46(3,4)5)40(47)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,47H,6-31,33,35-38H2,1-5H3,(H-,45,48,49,50)/b34-32+/t39-,40+/m0/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Tokyo University of Pharmacy & Life Science

Curated by ChEMBL


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


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

More data for this
Ligand-Target Pair