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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50006922   
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
Lanosterol synthase


(Rattus norvegicus)
BDBM50055641
PNG
(2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6...)
Show SMILES CC(CCC=C(C)C)SCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
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37n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from rat liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055642
PNG
(2,2-Dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4...)
Show SMILES CC(C)=CCCSCCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
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180n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from rat liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055643
PNG
(2,2-Dimethyl-3-[(E)-3-methyl-7-((3E,7E)-4,8,12-tri...)
Show SMILES CC(CC\C=C(/C)CCC1OC1(C)C)SCC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-9-14-24(3)15-10-16-25(4)18-12-22-31-27(6)19-11-17-26(5)20-21-28-29(7,8)30-28/h13,15,17-18,27-28H,9-12,14,16,19-22H2,1-8H3/b24-15+,25-18+,26-17+
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500n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055642
PNG
(2,2-Dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4...)
Show SMILES CC(C)=CCCSCCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
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1.40E+3n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055641
PNG
(2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6...)
Show SMILES CC(CCC=C(C)C)SCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
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1.50E+3n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055644
PNG
(2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-...)
Show SMILES CC(CCC\C(C)=C\CC\C=C(/C)CC\C=C(\CCC=C(C)C)C=C)CCC1OC1C
Show InChI InChI=1S/C30H50O/c1-8-29(20-11-14-24(2)3)21-13-19-26(5)16-10-9-15-25(4)17-12-18-27(6)22-23-30-28(7)31-30/h8,14-16,21,27-28,30H,1,9-13,17-20,22-23H2,2-7H3/b25-15+,26-16+,29-21+
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2.50E+3n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from rat liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055644
PNG
(2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-...)
Show SMILES CC(CCC\C(C)=C\CC\C=C(/C)CC\C=C(\CCC=C(C)C)C=C)CCC1OC1C
Show InChI InChI=1S/C30H50O/c1-8-29(20-11-14-24(2)3)21-13-19-26(5)16-10-9-15-25(4)17-12-18-27(6)22-23-30-28(7)31-30/h8,14-16,21,27-28,30H,1,9-13,17-20,22-23H2,2-7H3/b25-15+,26-16+,29-21+
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4.40E+3n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055640
PNG
(3-[(3E,7E)-11-((E)-4,8-Dimethyl-nona-3,7-dienylsul...)
Show SMILES CC(C)=CCC\C(C)=C\CCSCCC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-10-15-25(4)18-12-22-30-21-9-8-14-24(3)16-11-17-26(5)19-20-27-28(6,7)29-27/h13-14,17-18,27H,8-12,15-16,19-22H2,1-7H3/b24-14+,25-18+,26-17+
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4.50E+3n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055645
PNG
((6E,10E,14E)-2,6,10,15,19-Pentamethyl-21-(3-methyl...)
Show SMILES CC(C)CCC(=O)C(C)C=CC\C(C)=C\CC\C=C(/C)CCCC(C)CCC1OC1C
Show InChI InChI=1S/C29H50O2/c1-22(2)18-20-28(30)26(6)17-11-16-24(4)13-9-8-12-23(3)14-10-15-25(5)19-21-29-27(7)31-29/h11-13,17,22,25-27,29H,8-10,14-16,18-21H2,1-7H3/b17-11?,23-12+,24-13+
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6.00E+4n/an/an/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition constant against rat liver Oxidosqualene-lanosterol cyclase


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50055641
PNG
(2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6...)
Show SMILES CC(CCC=C(C)C)SCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
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n/an/a 0.220n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50055642
PNG
(2,2-Dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4...)
Show SMILES CC(C)=CCCSCCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
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n/an/a 2.30n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055641
PNG
(2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6...)
Show SMILES CC(CCC=C(C)C)SCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
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n/an/a 50n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from rat liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055639
PNG
(2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,1...)
Show SMILES CC(CCC\C(C)=C\CC\C=C(/C)CCC1OC1(C)CCC=C(C)C)CCC1OC1C
Show InChI InChI=1S/C29H50O2/c1-22(2)12-11-21-29(7)28(31-29)20-18-24(4)14-9-8-13-23(3)15-10-16-25(5)17-19-27-26(6)30-27/h12-14,25-28H,8-11,15-21H2,1-7H3/b23-13+,24-14+
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n/an/a 110n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition against rat liver Oxidosqualene-lanosterol cyclase


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055642
PNG
(2,2-Dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4...)
Show SMILES CC(C)=CCCSCCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
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n/an/a 260n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from rat liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055644
PNG
(2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-...)
Show SMILES CC(CCC\C(C)=C\CC\C=C(/C)CC\C=C(\CCC=C(C)C)C=C)CCC1OC1C
Show InChI InChI=1S/C30H50O/c1-8-29(20-11-14-24(2)3)21-13-19-26(5)16-10-9-15-25(4)17-12-18-27(6)22-23-30-28(7)31-30/h8,14-16,21,27-28,30H,1,9-13,17-20,22-23H2,2-7H3/b25-15+,26-16+,29-21+
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n/an/a 300n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from rat liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055644
PNG
(2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-...)
Show SMILES CC(CCC\C(C)=C\CC\C=C(/C)CC\C=C(\CCC=C(C)C)C=C)CCC1OC1C
Show InChI InChI=1S/C30H50O/c1-8-29(20-11-14-24(2)3)21-13-19-26(5)16-10-9-15-25(4)17-12-18-27(6)22-23-30-28(7)31-30/h8,14-16,21,27-28,30H,1,9-13,17-20,22-23H2,2-7H3/b25-15+,26-16+,29-21+
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n/an/a 500n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50055643
PNG
(2,2-Dimethyl-3-[(E)-3-methyl-7-((3E,7E)-4,8,12-tri...)
Show SMILES CC(CC\C=C(/C)CCC1OC1(C)C)SCC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-9-14-24(3)15-10-16-25(4)18-12-22-31-27(6)19-11-17-26(5)20-21-28-29(7,8)30-28/h13,15,17-18,27-28H,9-12,14,16,19-22H2,1-8H3/b24-15+,25-18+,26-17+
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n/an/a 540n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055643
PNG
(2,2-Dimethyl-3-[(E)-3-methyl-7-((3E,7E)-4,8,12-tri...)
Show SMILES CC(CC\C=C(/C)CCC1OC1(C)C)SCC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-9-14-24(3)15-10-16-25(4)18-12-22-31-27(6)19-11-17-26(5)20-21-28-29(7,8)30-28/h13,15,17-18,27-28H,9-12,14,16,19-22H2,1-8H3/b24-15+,25-18+,26-17+
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n/an/a 700n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055642
PNG
(2,2-Dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-15-(4...)
Show SMILES CC(C)=CCCSCCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14+,25-15+,26-17+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055641
PNG
(2,2-dimethyl-3-((3E,7E,11E)-3,7,12-trimethyl-14-(6...)
Show SMILES CC(CCC=C(C)C)SCC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
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n/an/a 2.30E+3n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055640
PNG
(3-[(3E,7E)-11-((E)-4,8-Dimethyl-nona-3,7-dienylsul...)
Show SMILES CC(C)=CCC\C(C)=C\CCSCCC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-10-15-25(4)18-12-22-30-21-9-8-14-24(3)16-11-17-26(5)19-20-27-28(6,7)29-27/h13-14,17-18,27H,8-12,15-16,19-22H2,1-7H3/b24-14+,25-18+,26-17+
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n/an/a 2.30E+3n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50055640
PNG
(3-[(3E,7E)-11-((E)-4,8-Dimethyl-nona-3,7-dienylsul...)
Show SMILES CC(C)=CCC\C(C)=C\CCSCCC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C28H48OS/c1-23(2)13-10-15-25(4)18-12-22-30-21-9-8-14-24(3)16-11-17-26(5)19-20-27-28(6,7)29-27/h13-14,17-18,27H,8-12,15-16,19-22H2,1-7H3/b24-14+,25-18+,26-17+
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n/an/a 8.40E+3n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50055645
PNG
((6E,10E,14E)-2,6,10,15,19-Pentamethyl-21-(3-methyl...)
Show SMILES CC(C)CCC(=O)C(C)C=CC\C(C)=C\CC\C=C(/C)CCCC(C)CCC1OC1C
Show InChI InChI=1S/C29H50O2/c1-22(2)18-20-28(30)26(6)17-11-16-24(4)13-9-8-12-23(3)14-10-15-25(5)19-21-29-27(7)31-29/h11-13,17,22,25-27,29H,8-10,14-16,18-21H2,1-7H3/b17-11?,23-12+,24-13+
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n/an/a 8.00E+4n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition against rat liver Oxidosqualene-lanosterol cyclase


J Med Chem 40: 201-9 (1997)


Article DOI: 10.1021/jm960483a
BindingDB Entry DOI: 10.7270/Q2P26X73
More data for this
Ligand-Target Pair