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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'abad' and Initial = 'jl'   
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
Sphingosine-1-phosphate lyase 1


(Rattus norvegicus)
BDBM50187501
PNG
(CHEMBL3827445)
Show SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CP(O)(O)=O
Show InChI InChI=1S/C18H40NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of rat S1PL in presence of D(+)-erythro-sphinganine-1-phosphate measured after 15 mins by Dixon plot analysis


Bioorg Med Chem 24: 4381-4389 (2016)


Article DOI: 10.1016/j.bmc.2016.07.033
BindingDB Entry DOI: 10.7270/Q2862JDX
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens)
BDBM50018286
PNG
(CHEMBL3290335)
Show SMILES C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccc(cc12)C#N
Show InChI InChI=1S/C27H23N7/c1-19-18-33(11-12-34(19)26-10-8-22(16-29)17-30-26)27-24-13-21(15-28)7-9-23(24)25(31-32-27)14-20-5-3-2-4-6-20/h2-10,13,17,19H,11-12,14,18H2,1H3/t19-/m1/s1
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n/an/a 94n/an/an/an/an/an/a



Institute for Advanced Chemistry of Catalonia (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human S1PL using RBM13 as substrate measured after 1 hr by fluorogenic assay


Bioorg Med Chem 24: 4381-4389 (2016)


Article DOI: 10.1016/j.bmc.2016.07.033
BindingDB Entry DOI: 10.7270/Q2862JDX
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50281098
PNG
(2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4...)
Show SMILES CC(C)=CCCC1(C)OC1CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C
Show InChI InChI=1S/C30H50O2/c1-23(2)13-12-22-30(8)28(32-30)21-19-25(4)15-10-9-14-24(3)16-11-17-26(5)18-20-27-29(6,7)31-27/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-15+,26-17+/t27-,28?,30?/m0/s1
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes


Bioorg Med Chem Lett 3: 2581-2586 (1993)


Article DOI: 10.1016/S0960-894X(01)80720-4
BindingDB Entry DOI: 10.7270/Q24F1QNX
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50280127
PNG
(2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4...)
Show SMILES CC(C)=CCCC1(C)OC1CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C30H50O2/c1-23(2)13-12-22-30(8)28(32-30)21-19-25(4)15-10-9-14-24(3)16-11-17-26(5)18-20-27-29(6,7)31-27/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-15+,26-17+
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against 2,3-oxidosqualene-lanosterol cyclase in rat liver microsomes


Bioorg Med Chem Lett 2: 1239-1242 (1992)


Article DOI: 10.1016/S0960-894X(00)80221-8
BindingDB Entry DOI: 10.7270/Q28K791S
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50281100
PNG
(2,2-dimethyl-3-[3-methyl-6-{2-methyl-3-[4,8,12-tri...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1OC1(C)CC\C=C(/C)CC[C@@H]1OC1(C)C
Show InChI InChI=1S/C30H50O2/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-19-28-30(8,32-28)22-12-18-26(5)20-21-27-29(6,7)31-27/h13,15,17-18,27-28H,9-12,14,16,19-22H2,1-8H3/b24-15+,25-17+,26-18+/t27-,28?,30?/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes


Bioorg Med Chem Lett 3: 2581-2586 (1993)


Article DOI: 10.1016/S0960-894X(01)80720-4
BindingDB Entry DOI: 10.7270/Q24F1QNX
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 1.81E+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
Squalene monooxygenase


(Rattus norvegicus)
BDBM50280129
PNG
(2-Methyl-2-(4-methyl-pent-3-enyl)-3-((3E,7E,11E)-3...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CCC1OC1(C)CCC=C(C)C
Show InChI InChI=1S/C30H50O/c1-24(2)14-11-18-27(6)20-12-19-26(5)16-9-10-17-28(7)21-22-29-30(8,31-29)23-13-15-25(3)4/h14-17,20,29H,9-13,18-19,21-23H2,1-8H3/b26-16+,27-20+,28-17+
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n/an/a 3.18E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes


Bioorg Med Chem Lett 3: 2581-2586 (1993)


Article DOI: 10.1016/S0960-894X(01)80720-4
BindingDB Entry DOI: 10.7270/Q24F1QNX
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50281099
PNG
(2-((E)-4,8-Dimethyl-nona-3,7-dienyl)-2-methyl-3-((...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1OC1(C)CC\C=C(/C)CCC=C(C)C
Show InChI InChI=1S/C30H50O/c1-24(2)14-9-16-26(5)18-11-19-27(6)20-12-22-29-30(8,31-29)23-13-21-28(7)17-10-15-25(3)4/h14-15,18,20-21,29H,9-13,16-17,19,22-23H2,1-8H3/b26-18+,27-20+,28-21+
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n/an/a 5.09E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes


Bioorg Med Chem Lett 3: 2581-2586 (1993)


Article DOI: 10.1016/S0960-894X(01)80720-4
BindingDB Entry DOI: 10.7270/Q24F1QNX
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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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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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
Lanosterol synthase


(Rattus norvegicus)
BDBM50280129
PNG
(2-Methyl-2-(4-methyl-pent-3-enyl)-3-((3E,7E,11E)-3...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CCC1OC1(C)CCC=C(C)C
Show InChI InChI=1S/C30H50O/c1-24(2)14-11-18-27(6)20-12-19-26(5)16-9-10-17-28(7)21-22-29-30(8,31-29)23-13-15-25(3)4/h14-17,20,29H,9-13,18-19,21-23H2,1-8H3/b26-16+,27-20+,28-17+
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n/an/a 8.35E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against 2,3-oxidosqualene-lanosterol cyclase in rat liver microsomes


Bioorg Med Chem Lett 2: 1239-1242 (1992)


Article DOI: 10.1016/S0960-894X(00)80221-8
BindingDB Entry DOI: 10.7270/Q28K791S
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50280128
PNG
(3-[18-(3,3-dimethyl-2-oxiranyl)-3,7,12,16-tetramet...)
Show SMILES C\C(CC\C=C(/C)CCC1OC1(C)C)=C/CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+
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n/an/a 1.42E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against 2,3-oxidosqualene-lanosterol cyclase in rat liver microsomes


Bioorg Med Chem Lett 2: 1239-1242 (1992)


Article DOI: 10.1016/S0960-894X(00)80221-8
BindingDB Entry DOI: 10.7270/Q28K791S
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
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