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Compile Data Set for Download or QSAR

Found 61 hits Enz. Inhib. hit(s) with Target = 'Squalene monooxygenase' AND taxid = 10116   
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
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044104
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26?,27+,28-,29?,33?,34?,35?/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044103
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(=O)OCCC(C)C)C(O)=O
Show InChI InChI=1S/C40H56O14/c1-9-24(4)21-25(5)15-16-30(42)52-33-32(43)38(19-17-26(6)31(51-28(8)41)27(7)22-29-13-11-10-12-14-29)53-34(35(44)50-20-18-23(2)3)39(49,36(45)46)40(33,54-38)37(47)48/h10-16,23-25,27,31-34,43,49H,6,9,17-22H2,1-5,7-8H3,(H,45,46)(H,47,48)/b16-15+/t24-,25+,27+,31?,32+,33-,34?,38?,39?,40?/m0/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044100
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H52O14/c1-7-25(2)22-26(3)18-19-32(44)54-35-34(45)40(21-20-27(4)33(53-29(6)43)28(5)23-30-14-10-8-11-15-30)55-36(37(46)52-24-31-16-12-9-13-17-31)41(51,38(47)48)42(35,56-40)39(49)50/h8-19,25-26,28,33-36,45,51H,4,7,20-24H2,1-3,5-6H3,(H,47,48)(H,49,50)/b19-18+/t25-,26+,28+,33?,34+,35-,36?,40?,41?,42?/m0/s1
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n/an/a 0.870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044102
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(=O)OC)C(O)=O
Show InChI InChI=1S/C36H48O14/c1-8-20(2)18-21(3)14-15-26(38)48-29-28(39)34(49-30(31(40)46-7)35(45,32(41)42)36(29,50-34)33(43)44)17-16-22(4)27(47-24(6)37)23(5)19-25-12-10-9-11-13-25/h9-15,20-21,23,27-30,39,45H,4,8,16-19H2,1-3,5-7H3,(H,41,42)(H,43,44)/b15-14+/t20-,21+,23+,27?,28+,29-,30?,34?,35?,36?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044101
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(=O)OC
Show InChI InChI=1S/C36H48O14/c1-8-20(2)18-21(3)14-15-26(38)48-29-28(39)34(49-30(31(40)41)35(45,33(44)46-7)36(29,50-34)32(42)43)17-16-22(4)27(47-24(6)37)23(5)19-25-12-10-9-11-13-25/h9-15,20-21,23,27-30,39,45H,4,8,16-19H2,1-3,5-7H3,(H,40,41)(H,42,43)/b15-14+/t20-,21+,23+,27?,28+,29-,30?,34?,35?,36?/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)

More data for this
Ligand-Target Pair
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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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)

More data for this
Ligand-Target Pair
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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n/an/a 61n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

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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Article
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


Citation and Details
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50240891
PNG
(2-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxyphenylca...)
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-c1c(O)c(O)c(O)cc1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of rat squalene epoxidase


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50241052
PNG
(1,2,3,4,6-Pgg | 1,2,3,4,6-pentakis-O-(3,4,5-trihyd...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
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n/an/a 470n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50423642
PNG
(CHEMBL39504)
Show SMILES Oc1cc(O)c2[C@@H]([C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1)c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1
Show InChI InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1
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n/an/a 540n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of rat squalene epoxidase


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250973
PNG
(CHEMBL464675 | hexadecyl gallate | n-cetylgallate)
Show SMILES CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
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n/an/a 590n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250504
PNG
(1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-gluc...)
Show SMILES O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
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n/an/a 630n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of rat squalene epoxidase


J Nat Prod 64: 1010-4 (2001)

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)

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
Inhibition of rat squalene epoxidase


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50240376
PNG
(3,4,5-Trihydroxy-benzoic acid octyl ester | CHEMBL...)
Show SMILES CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
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n/an/a 830n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250981
PNG
(CHEMBL517784 | n-dioctyl 2,2',3,3',4,4'-hexahydrox...)
Show SMILES CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCC
Show InChI InChI=1S/C30H42O10/c1-3-5-7-9-11-13-15-39-29(37)19-17-21(31)25(33)27(35)23(19)24-20(18-22(32)26(34)28(24)36)30(38)40-16-14-12-10-8-6-4-2/h17-18,31-36H,3-16H2,1-2H3
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n/an/a 830n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250976
PNG
(CHEMBL465724 | n-dihexyl 2,2',3,3',4,4'-hexahydrox...)
Show SMILES CCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCC
Show InChI InChI=1S/C26H34O10/c1-3-5-7-9-11-35-25(33)15-13-17(27)21(29)23(31)19(15)20-16(14-18(28)22(30)24(20)32)26(34)36-12-10-8-6-4-2/h13-14,27-32H,3-12H2,1-2H3
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n/an/a 930n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50286539
PNG
(1N-(6-aminohexyl)-4,8,13,17,20N-pentamethyl-(4E,8E...)
Show SMILES CNCCC\C(C)=C\CCC(C)=CCC\C=C(/C)CC\C=C(/C)CCCNCCCCCCN
Show InChI InChI=1S/C31H59N3/c1-28(18-12-20-30(3)22-14-25-33-5)16-8-9-17-29(2)19-13-21-31(4)23-15-27-34-26-11-7-6-10-24-32/h16-17,20-21,33-34H,6-15,18-19,22-27,32H2,1-5H3/b28-16+,29-17+,30-20+,31-21+
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against rat Squalene epoxidase


Citation and Details
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250982
PNG
(CHEMBL458192 | n-didecyl 2,2',3,3',4,4'-hexahydrox...)
Show SMILES CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCCCC
Show InChI InChI=1S/C34H50O10/c1-3-5-7-9-11-13-15-17-19-43-33(41)23-21-25(35)29(37)31(39)27(23)28-24(22-26(36)30(38)32(28)40)34(42)44-20-18-16-14-12-10-8-6-4-2/h21-22,35-40H,3-20H2,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250983
PNG
(CHEMBL450739 | n-didodecyl 2,2',3,3',4,4'-hexahydr...)
Show SMILES CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCCCCCC
Show InChI InChI=1S/C38H58O10/c1-3-5-7-9-11-13-15-17-19-21-23-47-37(45)27-25-29(39)33(41)35(43)31(27)32-28(26-30(40)34(42)36(32)44)38(46)48-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,39-44H,3-24H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250984
PNG
(CHEMBL446556 | n-ditetradecyl 2,2',3,3',4,4'-hexah...)
Show SMILES CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCCCCCCCC
Show InChI InChI=1S/C42H66O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-51-41(49)31-29-33(43)37(45)39(47)35(31)36-32(30-34(44)38(46)40(36)48)42(50)52-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,43-48H,3-28H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

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)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250989
PNG
(CHEMBL450745 | eugeniin)
Show SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50242262
PNG
(CHEMBL506204 | PEDUNCULAGIN)
Show SMILES OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Show InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250985
PNG
(CHEMBL445979 | n-dihexadecyl 2,2',3,3',4,4'-hexahy...)
Show SMILES CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCCCCCCCCCCCCCC
Show InChI InChI=1S/C46H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-45(53)35-33-37(47)41(49)43(51)39(35)40-36(34-38(48)42(50)44(40)52)46(54)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,47-52H,3-32H2,1-2H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50366290
PNG
(CHEBULAGIC ACID)
Show SMILES O[C@H]1[C@H]2[C@H](CC(O)=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4
Show InChI InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50242279
PNG
(6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-21-(3,...)
Show SMILES O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2
Show InChI InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50242278
PNG
(CHEMBL506069 | Geraniin | geraniiin)
Show SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c(O)c(O)cc(c5[C@H]2C4(O)O)C(=O)O[C@@H]13
Show InChI InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50244948
PNG
(CHEMBL453196 | Ethyl 3,4,5-trihydroxybenzoate | et...)
Show SMILES CCOC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

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)

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)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50251008
PNG
(CHEMBL457687 | Trisnorsqualene difluoromethylidene)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(F)F
Show InChI InChI=1S/C28H44F2/c1-23(2)13-9-16-26(5)19-10-17-24(3)14-7-8-15-25(4)18-11-20-27(6)21-12-22-28(29)30/h13-15,19-20,22H,7-12,16-18,21H2,1-6H3/b24-14+,25-15+,26-19+,27-20+
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of rat squalene epoxidase


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50070340
PNG
(CHEMBL281025 | Thiophene-2-sulfonic acid [2-(3-{[(...)
Show SMILES CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C25H34N2O3S2/c1-6-27(16-9-7-8-15-25(2,3)4)21-22-12-10-13-23(20-22)30-18-17-26(5)32(28,29)24-14-11-19-31-24/h7,9-14,19-20H,6,16-18,21H2,1-5H3/b9-7+
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n/an/a 6.00E+3n/an/an/an/an/an/a



Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of rat liver squalene epoxidase in HepG2 cells


Bioorg Med Chem Lett 8: 1337-42 (1999)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250990
PNG
(1(beta)-O-galloylpedunculagin | CHEMBL446979)
Show SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Show InChI InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250975
PNG
(CHEMBL465049 | n-dibutyl 2,2',3,3',4,4'-hexahydrox...)
Show SMILES CCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCCCC
Show InChI InChI=1S/C22H26O10/c1-3-5-7-31-21(29)11-9-13(23)17(25)19(27)15(11)16-12(22(30)32-8-6-4-2)10-14(24)18(26)20(16)28/h9-10,23-28H,3-8H2,1-2H3
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250995
PNG
(CHEMBL506817 | mallotusinic acid)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(O)c(O)c(O)cc1C(=O)OC[C@H]1O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]3OC(=O)c4cc(O)c(O)c5O[C@@]6(O)C(=O)C=C([C@@H](c45)C6(O)O)C(=O)O[C@H]1[C@@H]3OC2=O
Show InChI InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26+,36-,38+,39-,46+,48+/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250994
PNG
(CHEMBL448796 | mallotinic acid)
Show SMILES O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(Oc4c(O)c(O)c(O)cc4C(O)=O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2
Show InChI InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50377924
PNG
(FUROSIN)
Show SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]2OC(=O)c3cc(O)c(O)c4OC5(O)[C@H](c34)C(=CC(=O)C5(O)O)C(=O)O[C@H]1[C@@H]2O
Show InChI InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

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)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50250999
PNG
(CHEMBL508647 | sanguiin H-6)
Show SMILES Oc1cc(cc(O)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c(Oc4cc(cc(O)c4O)C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@@H]45)c3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Show InChI InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81-,82+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50377925
PNG
(CHEBULINIC ACID)
Show SMILES O[C@H]1[C@H]2[C@@H](CC(O)=O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24+,30+,31-,33+,34-,41+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

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)

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)

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


Citation and Details
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50043785
PNG
(4,5,6,4',5',6'-Hexahydroxy-biphenyl-2,2'-dicarboxy...)
Show SMILES CCOC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OCC
Show InChI InChI=1S/C18H18O10/c1-3-27-17(25)7-5-9(19)13(21)15(23)11(7)12-8(18(26)28-4-2)6-10(20)14(22)16(12)24/h5-6,19-24H,3-4H2,1-2H3
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n/an/a 1.33E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

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)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50043773
PNG
(4,5,6,4',5',6'-Hexahydroxy-biphenyl-2,2'-dicarboxy...)
Show SMILES COC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1C(=O)OC
Show InChI InChI=1S/C16H14O10/c1-25-15(23)5-3-7(17)11(19)13(21)9(5)10-6(16(24)26-2)4-8(18)12(20)14(10)22/h3-4,17-22H,1-2H3
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n/an/a 1.64E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50377923
PNG
(PUNICALIN)
Show SMILES O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c56)-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](O)[C@H]1O
Show InChI InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)

More data for this
Ligand-Target Pair
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