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PubMed code 11086721

Compile data set for download or QSAR
Found 10 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
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093887
PNG
(3,4,5-Trihydroxy-benzoic acid dodecyl ester | CHEM...)
Show SMILES CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
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PubMed
n/an/a 61n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 690n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093880
PNG
(3,4,5-Trihydroxy-benzoic acid (2E,6E)-3,7,11-trime...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\COC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H30O5/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-27-22(26)18-13-19(23)21(25)20(24)14-18/h7,9,11,13-14,23-25H,5-6,8,10,12H2,1-4H3/b16-9+,17-11+
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093884
PNG
(3,4,5-Trihydroxy-benzoic acid (2E,6E,10E)-3,7,11,1...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C27H38O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-32-27(31)23-17-24(28)26(30)25(29)18-23/h9,11,13,15,17-18,28-30H,6-8,10,12,14,16H2,1-5H3/b20-11+,21-13+,22-15+
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093883
PNG
(3,4,5-Trihydroxy-benzoic acid (4E,8E,12E,16E)-4,8,...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCCOC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C34H50O5/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-22-39-34(38)30-23-31(35)33(37)32(36)24-30/h13-15,19-20,23-24,35-37H,7-12,16-18,21-22H2,1-6H3/b26-14+,27-15+,28-19+,29-20+
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n/an/a 5.10E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093879
PNG
(3,4,5-Trihydroxy-benzoic acid 6-phenyl-hexyl ester...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCCCCCCc1ccccc1
Show InChI InChI=1S/C19H22O5/c20-16-12-15(13-17(21)18(16)22)19(23)24-11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13,20-22H,1-2,4,7-8,11H2
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n/an/a 1.19E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093881
PNG
(3,4,5-Trihydroxy-benzoic acid 8-phenyl-octyl ester...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCCCCCCCCc1ccccc1
Show InChI InChI=1S/C21H26O5/c22-18-14-17(15-19(23)20(18)24)21(25)26-13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15,22-24H,1-4,6,9-10,13H2
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n/an/a 1.25E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093878
PNG
(3,4,5-Trihydroxy-benzoic acid (E)-3,7-dimethyl-oct...)
Show SMILES CC(C)=CCC\C(C)=C\COC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C17H22O5/c1-11(2)5-4-6-12(3)7-8-22-17(21)13-9-14(18)16(20)15(19)10-13/h5,7,9-10,18-20H,4,6,8H2,1-3H3/b12-7+
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n/an/a 1.25E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093885
PNG
(3,4,5-Trihydroxy-benzoic acid 10-phenyl-decyl este...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCCCCCCCCCCc1ccccc1
Show InChI InChI=1S/C23H30O5/c24-20-16-19(17-21(25)22(20)26)23(27)28-15-11-6-4-2-1-3-5-8-12-18-13-9-7-10-14-18/h7,9-10,13-14,16-17,24-26H,1-6,8,11-12,15H2
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n/an/a 1.53E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50093886
PNG
(3,4,5-Trihydroxy-benzoic acid 4-phenyl-butyl ester...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCCCCc1ccccc1
Show InChI InChI=1S/C17H18O5/c18-14-10-13(11-15(19)16(14)20)17(21)22-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18-20H,4-5,8-9H2
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n/an/a 6.13E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)


Bioorg Med Chem Lett 10: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00526-6
BindingDB Entry DOI: 10.7270/Q2M9096Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%