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Found 36 hits Enz. Inhib. hit(s) with Target = 'Squalene-hopene cyclase' AND taxid = 521098   
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-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128062
PNG
((4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMI...)
Show SMILES CN(C\C=C\COc1ccc(cc1)C(=O)c1ccc(Br)cc1)C1CC1
Show InChI InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
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n/an/a 18n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 23n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128070
PNG
((4''-{[ALLYL(METHYL)AMINO]METHYL}-1,1''-BIPHENYL-4...)
Show SMILES CN(CC=C)Cc1ccc(cc1)-c1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
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n/an/a 29n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128048
PNG
((4-Bromo-phenyl)-{4-[6-(cyclopropyl-methyl-amino)-...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
Show InChI InChI=1S/C23H27BrFNO2/c1-26(19-10-11-19)14-4-2-3-5-15-28-20-12-13-21(22(25)16-20)23(27)17-6-8-18(24)9-7-17/h6-9,12-13,16,19H,2-5,10-11,14-15H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128060
PNG
(CHEMBL63524 | N-allyl-4-(4-(4-bromobenzoyl)phenoxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H22BrNO2/c1-3-14-23(2)15-4-5-16-25-20-12-8-18(9-13-20)21(24)17-6-10-19(22)11-7-17/h3-13H,1,14-16H2,2H3/b5-4+
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n/an/a 40n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128046
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzo[d]isoxazol-6...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(noc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrN2O2/c1-3-12-24(2)13-4-5-14-25-18-10-11-19-20(15-18)26-23-21(19)16-6-8-17(22)9-7-16/h3-11,15H,1,12-14H2,2H3/b5-4+
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n/an/a 49n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128069
PNG
((4-Bromo-phenyl)-(4-{2-[(cyclopropyl-methyl-amino)...)
Show SMILES CN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
Show InChI InChI=1S/C22H23BrFNO2/c1-25(18-6-7-18)12-15-10-16(15)13-27-19-8-9-20(21(24)11-19)22(26)14-2-4-17(23)5-3-14/h2-5,8-9,11,15-16,18H,6-7,10,12-13H2,1H3/t15-,16-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128072
PNG
((4-{2-[(Allyl-cyclopropyl-amino)-methyl]-cycloprop...)
Show SMILES Brc1ccc(cc1)C(=O)c1ccc(OC[C@H]2C[C@@H]2CN(CC=C)C2CC2)cc1
Show InChI InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
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n/an/a 59n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128065
PNG
(CHEMBL304858 | CHEMBL324162 | N-allyl-6-(4-(4-brom...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)CC=C
Show InChI InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 60n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128061
PNG
((4-Bromo-phenyl)-(4-{2-[(cyclopropyl-methyl-amino)...)
Show SMILES CN(C[C@H]1C[C@@H]1COc1ccc(cc1)C(=O)c1ccc(Br)cc1)C1CC1
Show InChI InChI=1S/C22H24BrNO2/c1-24(20-8-9-20)13-17-12-18(17)14-26-21-10-4-16(5-11-21)22(25)15-2-6-19(23)7-3-15/h2-7,10-11,17-18,20H,8-9,12-14H2,1H3/t17-,18-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128068
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isoxazol-6-yl...)
Show SMILES CN(CCCCCCOc1ccc2c(noc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 75n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128064
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzo[b]thiophen-6...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(csc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNOS/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 75n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128045
PNG
(ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-H...)
Show SMILES CN(CCCCCCOc1ccc2c(coc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
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n/an/a 80n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128050
PNG
(CHEMBL114259 | CHEMBL416694 | N-allyl-6-(4-(4-brom...)
Show SMILES CN(CCCCCCOc1ccc(cc1)C(=O)c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H28BrNO2/c1-3-16-25(2)17-6-4-5-7-18-27-22-14-10-20(11-15-22)23(26)19-8-12-21(24)13-9-19/h3,8-15H,1,4-7,16-18H2,2H3
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n/an/a 96n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128049
PNG
(CHEMBL291640 | Methyl-{4-[4-(1-oxy-piperidin-1-ylm...)
Show SMILES CN([C@H]1CC[C@@H](CC1)c1ccc(C[N+]2([O-])CCCCC2)cc1)C(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C26H33ClN2O3/c1-28(26(30)32-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29(31)17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
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Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128047
PNG
((E)-N-allyl-4-(4-(6-bromobenzo[d]isothiazol-3-yl)p...)
Show SMILES CN(CC=C)C\C=C\COc1ccc(cc1)-c1nsc2cc(Br)ccc12
Show InChI InChI=1S/C21H21BrN2OS/c1-3-12-24(2)13-4-5-14-25-18-9-6-16(7-10-18)21-19-11-8-17(22)15-20(19)26-23-21/h3-11,15H,1,12-14H2,2H3/b5-4+
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Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 141n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128055
PNG
(Allyl-{6-[4-(4-bromo-phenyl)-1H-benzo[d][1,2]oxazi...)
Show SMILES CN(CCCCCCOc1ccc2C(=NOCc2c1)c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C24H29BrN2O2/c1-3-14-27(2)15-6-4-5-7-16-28-22-12-13-23-20(17-22)18-29-26-24(23)19-8-10-21(25)11-9-19/h3,8-13,17H,1,4-7,14-16,18H2,2H3
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Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128051
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-1H-indazol-6-yloxy]-h...)
Show SMILES CN(CCCCCCOc1ccc2c(n[nH]c2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H28BrN3O/c1-3-14-27(2)15-6-4-5-7-16-28-20-12-13-21-22(17-20)25-26-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3,(H,25,26)
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n/an/a 180n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128054
PNG
(Allyl-{6-[1-(4-bromo-phenyl)-isoquinolin-6-yloxy]-...)
Show SMILES CN(CCCCCCOc1ccc2c(nccc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3
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n/an/a 186n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128067
PNG
((2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METH...)
Show SMILES CN(CC=C)C\C=C\COc1cc2n(C)nc(-c3ccc(Br)cc3)c2cc1F
Show InChI InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
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n/an/a 281n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128058
PNG
(ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6...)
Show SMILES CN(CCCCCCOc1ccc2c(nn(C)c2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
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n/an/a 289n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128063
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...)
Show SMILES CN(CCCCCCOc1ccc2c(nsc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 306n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128053
PNG
(Allyl-[6-(1,3-dimethyl-1H-indazol-6-yloxy)-hexyl]-...)
Show SMILES CN(CCCCCCOc1ccc2c(C)nn(C)c2c1)CC=C
Show InChI InChI=1S/C19H29N3O/c1-5-12-21(3)13-8-6-7-9-14-23-17-10-11-18-16(2)20-22(4)19(18)15-17/h5,10-11,15H,1,6-9,12-14H2,2-4H3
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n/an/a 332n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128066
PNG
(CHEMBL66412 | METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-P...)
Show SMILES CN([C@H]1CC[C@@H](CC1)c1ccc(CN2CCCCC2)cc1)C(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
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n/an/a 406n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128057
PNG
(CHEMBL262532 | N-(6-(1-(4-fluorobenzoyl)piperidin-...)
Show SMILES CN(CCCCCCOC1CCN(CC1)C(=O)c1ccc(F)cc1)C1CC1
Show InChI InChI=1S/C22H33FN2O2/c1-24(20-10-11-20)14-4-2-3-5-17-27-21-12-15-25(16-13-21)22(26)18-6-8-19(23)9-7-18/h6-9,20-21H,2-5,10-17H2,1H3
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n/an/a 760n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128059
PNG
(CHEMBL66359 | N-allyl-6-(1-(4-fluorobenzoyl)piperi...)
Show SMILES CN(CCCCCCOC1CCN(CC1)C(=O)c1ccc(F)cc1)CC=C
Show InChI InChI=1S/C22H33FN2O2/c1-3-14-24(2)15-6-4-5-7-18-27-21-12-16-25(17-13-21)22(26)19-8-10-20(23)11-9-19/h3,8-11,21H,1,4-7,12-18H2,2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143434
PNG
(7-((E)-5-{3-[2-(3,3-Dimethyl-oxiranyl)-ethyl]-3-me...)
Show SMILES C\C(CCC1OC1(C)CCC1OC1(C)C)=C/COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C24H30O5/c1-16(5-9-21-24(4,29-21)13-11-20-23(2,3)28-20)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143437
PNG
(7-[(2E,6E)-9-(3,3-Dimethyl-oxiranyl)-3,7-dimethyl-...)
Show SMILES C\C(CC\C=C(/C)CCC1OC1(C)C)=C/COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C24H30O4/c1-17(8-12-22-24(3,4)28-22)6-5-7-18(2)14-15-26-20-11-9-19-10-13-23(25)27-21(19)16-20/h6,9-11,13-14,16,22H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+
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n/an/a 2.50E+3n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128071
PNG
((4-(4-(4,5-dihydrooxazol-2-yl)benzylidene)piperidi...)
Show SMILES Clc1ccc(cc1)C(=O)N1CCC(CC1)=Cc1ccc(cc1)C1=NCCO1
Show InChI InChI=1S/C22H21ClN2O2/c23-20-7-5-19(6-8-20)22(26)25-12-9-17(10-13-25)15-16-1-3-18(4-2-16)21-24-11-14-27-21/h1-8,15H,9-14H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143432
PNG
(7-[(E)-3-Methyl-5-((1R,2R)-1,3,3-trimethyl-7-oxa-b...)
Show SMILES C\C(CC[C@H]1[C@@]2(C)CC[C@@H](O2)C1(C)C)=C/COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143430
PNG
(7-((2E,6E)-10,11-Dihydroxy-3,7,11-trimethyl-dodeca...)
Show SMILES C\C(CC\C=C(/C)CCC(O)C(C)(C)O)=C/COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C24H32O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,22,25,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+
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n/an/a 6.50E+4n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143431
PNG
(7-[(2E,6E)-9-(3,3-Dimethyl-oxiranyl)-3,7-dimethyl-...)
Show SMILES C\C(CC\C=C(/C)CCC1OC1(C)C)=C/COc1cc2oc(=O)ccc2cc1O
Show InChI InChI=1S/C24H30O5/c1-16(8-10-22-24(3,4)29-22)6-5-7-17(2)12-13-27-21-15-20-18(14-19(21)25)9-11-23(26)28-20/h6,9,11-12,14-15,22,25H,5,7-8,10,13H2,1-4H3/b16-6+,17-12+
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n/an/a 6.70E+4n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143435
PNG
(7-((2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienylo...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+
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n/an/a 7.00E+4n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143436
PNG
(4-Hydroxy-3-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,1...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+
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n/an/a 9.00E+4n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50143433
PNG
(Acetic acid 4-acetoxy-3-[(2E,6E)-9-(3,3-dimethyl-o...)
Show SMILES CC(=O)Oc1ccc2c(OC(C)=O)c(C\C=C(/C)CC\C=C(/C)CCC3OC3(C)C)c(=O)oc2c1
Show InChI InChI=1S/C28H34O7/c1-17(8-7-9-18(2)11-15-25-28(5,6)35-25)10-13-23-26(33-20(4)30)22-14-12-21(32-19(3)29)16-24(22)34-27(23)31/h9-10,12,14,16,25H,7-8,11,13,15H2,1-6H3/b17-10+,18-9+
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n/an/a 1.00E+5n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli


Bioorg Med Chem Lett 14: 1931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.085
BindingDB Entry DOI: 10.7270/Q2CZ36KX
More data for this
Ligand-Target Pair