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PubMed code 22537678

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens)
BDBM50382314
PNG
(CHEMBL2024680)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)CCCCCCC
Show InChI InChI=1S/C25H49NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-21-29-22-20-24(23-27)26-25(28)19-17-15-8-6-4-2/h20,22,24,27H,3-19,21,23H2,1-2H3,(H,26,28)/b22-20+/t24-/m1/s1
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n/an/a 1.81E+4n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of Des1 in human A549 cells assessed as formation of CerC6NBD from dhCerC6NBD after 4 hrs by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens)
BDBM50382314
PNG
(CHEMBL2024680)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)CCCCCCC
Show InChI InChI=1S/C25H49NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-21-29-22-20-24(23-27)26-25(28)19-17-15-8-6-4-2/h20,22,24,27H,3-19,21,23H2,1-2H3,(H,26,28)/b22-20+/t24-/m1/s1
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n/an/a 1.88E+4n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of Des1 in human HCT116 cells assessed as formation of CerC6NBD from dhCerC6NBD after 4 hrs by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50382315
PNG
(CHEMBL2024682)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)C(C)(C)C
Show InChI InChI=1S/C22H43NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-17-26-18-16-20(19-24)23-21(25)22(2,3)4/h16,18,20,24H,5-15,17,19H2,1-4H3,(H,23,25)/b18-16+/t20-/m1/s1
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n/an/a 5.10E+4n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of aCDase in Moh.pAS AcCer10X cells using RBM14C12 as substrate after 1 hr by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50382315
PNG
(CHEMBL2024682)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)C(C)(C)C
Show InChI InChI=1S/C22H43NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-17-26-18-16-20(19-24)23-21(25)22(2,3)4/h16,18,20,24H,5-15,17,19H2,1-4H3,(H,23,25)/b18-16+/t20-/m1/s1
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n/an/a 5.10E+4n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of aCDase using RBM14C12 as substrate after 1 hr by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50382314
PNG
(CHEMBL2024680)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)CCCCCCC
Show InChI InChI=1S/C25H49NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-21-29-22-20-24(23-27)26-25(28)19-17-15-8-6-4-2/h20,22,24,27H,3-19,21,23H2,1-2H3,(H,26,28)/b22-20+/t24-/m1/s1
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Article
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n/an/a 7.70E+4n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of aCDase in Moh.pAS AcCer10X cells using RBM14C12 as substrate after 1 hr by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50382314
PNG
(CHEMBL2024680)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)CCCCCCC
Show InChI InChI=1S/C25H49NO2S/c1-3-5-7-9-10-11-12-13-14-16-18-21-29-22-20-24(23-27)26-25(28)19-17-15-8-6-4-2/h20,22,24,27H,3-19,21,23H2,1-2H3,(H,26,28)/b22-20+/t24-/m1/s1
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PubMed
n/an/a 7.70E+4n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of aCDase using RBM14C12 as substrate after 1 hr by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50382316
PNG
(CHEMBL2024681)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C28H47NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-21-32-22-20-26(23-30)29-27(31)24-16-18-25(19-17-24)28(2,3)4/h16-20,22,26,30H,5-15,21,23H2,1-4H3,(H,29,31)/b22-20+/t26-/m1/s1
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n/an/a 3.15E+5n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of aCDase in Moh.pAS AcCer10X cells using RBM14C12 as substrate after 1 hr by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM50382316
PNG
(CHEMBL2024681)
Show SMILES CCCCCCCCCCCCCS\C=C\[C@H](CO)NC(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C28H47NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-21-32-22-20-26(23-30)29-27(31)24-16-18-25(19-17-24)28(2,3)4/h16-20,22,26,30H,5-15,21,23H2,1-4H3,(H,29,31)/b22-20+/t26-/m1/s1
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n/an/a 3.15E+5n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia

Curated by ChEMBL


Assay Description
Inhibition of aCDase using RBM14C12 as substrate after 1 hr by HPLC-FD analysis


Bioorg Med Chem 20: 3173-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.073
BindingDB Entry DOI: 10.7270/Q2V40W7N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%