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Compile Data Set for Download or QSAR

Found 572 hits with Last Name = 'dehmlow' and Initial = 'h'   
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
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192109
PNG
(2-(4-(benzyl(2,2,2-trifluoroethyl)amino)-3-chlorop...)
Show SMILES OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H13ClF9NO/c19-13-8-12(16(30,17(23,24)25)18(26,27)28)6-7-14(13)29(10-15(20,21)22)9-11-4-2-1-3-5-11/h1-8,30H,9-10H2
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130785
PNG
(CHEMBL542453 | CHEMBL609978 | {4-[6-(Allyl-methyl-...)
Show SMILES CN(CCCCCCOc1ccc(cc1)C(=O)c1ccc(cc1)[N+]([O-])=O)CC=C
Show InChI InChI=1S/C23H28N2O4/c1-3-16-24(2)17-6-4-5-7-18-29-22-14-10-20(11-15-22)23(26)19-8-12-21(13-9-19)25(27)28/h3,8-15H,1,4-7,16-18H2,2H3
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n/an/a 1.90n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192137
PNG
(2-(3-chloro-4-(((2-(3-chlorophenyl)-5-methyloxazol...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H18Cl2F6N2O2/c1-3-32(11-17-12(2)34-19(31-17)13-5-4-6-15(23)9-13)18-8-7-14(10-16(18)24)20(33,21(25,26)27)22(28,29)30/h4-10,33H,3,11H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192148
PNG
(2-(3-chloro-4-(ethyl(thiazol-4-ylmethyl)amino)phen...)
Show SMILES CCN(Cc1cscn1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H13ClF6N2OS/c1-2-24(6-10-7-26-8-23-10)12-4-3-9(5-11(12)16)13(25,14(17,18)19)15(20,21)22/h3-5,7-8,25H,2,6H2,1H3
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 2.90n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 2.90n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


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
Lanosterol synthase


(Homo sapiens (Human))
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 2.90n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192134
PNG
(2-(4-(benzyl(ethyl)amino)-3-chlorophenyl)-1,1,1,3,...)
Show SMILES CCN(Cc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H16ClF6NO/c1-2-26(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)19)16(27,17(20,21)22)18(23,24)25/h3-10,27H,2,11H2,1H3
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n/an/a 3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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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Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


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
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192136
PNG
(2-(4-(ethyl((5-methyl-2-(3-(trifluoromethyl)phenyl...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H19F9N2O2/c1-3-34(17-9-7-15(8-10-17)20(35,22(27,28)29)23(30,31)32)12-18-13(2)36-19(33-18)14-5-4-6-16(11-14)21(24,25)26/h4-11,35H,3,12H2,1-2H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192144
PNG
(2-(3-chloro-4-(ethyl(phenethyl)amino)phenyl)-1,1,1...)
Show SMILES CCN(CCc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18ClF6NO/c1-2-27(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)20)17(28,18(21,22)23)19(24,25)26/h3-9,12,28H,2,10-11H2,1H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192134
PNG
(2-(4-(benzyl(ethyl)amino)-3-chlorophenyl)-1,1,1,3,...)
Show SMILES CCN(Cc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H16ClF6NO/c1-2-26(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)19)16(27,17(20,21)22)18(23,24)25/h3-10,27H,2,11H2,1H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192109
PNG
(2-(4-(benzyl(2,2,2-trifluoroethyl)amino)-3-chlorop...)
Show SMILES OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H13ClF9NO/c19-13-8-12(16(30,17(23,24)25)18(26,27)28)6-7-14(13)29(10-15(20,21)22)9-11-4-2-1-3-5-11/h1-8,30H,9-10H2
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 3.5n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


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
Lanosterol synthase


(Homo sapiens (Human))
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 3.5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192137
PNG
(2-(3-chloro-4-(((2-(3-chlorophenyl)-5-methyloxazol...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H18Cl2F6N2O2/c1-3-32(11-17-12(2)34-19(31-17)13-5-4-6-15(23)9-13)18-8-7-14(10-16(18)24)20(33,21(25,26)27)22(28,29)30/h4-10,33H,3,11H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128055
PNG
(Allyl-{6-[4-(4-bromo-phenyl)-1H-benzo[d][1,2]oxazi...)
Show SMILES CN(CCCCCCOc1ccc2C(=NOCc2c1)c1ccc(Br)cc1)CC=C |c:13|
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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n/an/a 4.10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128055
PNG
(Allyl-{6-[4-(4-bromo-phenyl)-1H-benzo[d][1,2]oxazi...)
Show SMILES CN(CCCCCCOc1ccc2C(=NOCc2c1)c1ccc(Br)cc1)CC=C |c:13|
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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n/an/a 4.10n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


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
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130788
PNG
(CHEMBL116705 | CHEMBL611484 | {4-[6-(Allyl-methyl-...)
Show SMILES CNc1cc(OCCCCCCN(C)CC=C)ccc1C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C24H31BrN2O2/c1-4-15-27(3)16-7-5-6-8-17-29-21-13-14-22(23(18-21)26-2)24(28)19-9-11-20(25)12-10-19/h4,9-14,18,26H,1,5-8,15-17H2,2-3H3
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130783
PNG
(CHEMBL115020 | CHEMBL611485 | {4-[6-(Allyl-methyl-...)
Show SMILES COc1cc(OCCCCCCN(C)CC=C)ccc1C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C24H30BrNO3/c1-4-15-26(2)16-7-5-6-8-17-29-21-13-14-22(23(18-21)28-3)24(27)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 4.60n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50255431
PNG
(4-(trifluoromethyl)phenyl 4-(5-(allyl(methyl)amino...)
Show SMILES CN(CCCCC[C@H]1CC[C@@H](CC1)N(C)C(=O)Oc1ccc(cc1)C(F)(F)F)CC=C |r,wU:10.13,wD:7.6,(-5.96,-29.96,;-5.96,-31.5,;-4.63,-32.27,;-3.29,-31.5,;-1.96,-32.27,;-.63,-31.5,;.71,-32.27,;2.04,-31.5,;3.36,-32.27,;4.69,-31.51,;4.7,-29.97,;3.37,-29.19,;2.03,-29.96,;6.04,-29.2,;6.04,-27.66,;7.37,-29.98,;7.36,-31.52,;8.71,-29.21,;10.04,-29.99,;10,-31.53,;11.32,-32.32,;12.67,-31.58,;12.7,-30.03,;11.38,-29.24,;13.99,-32.38,;15.32,-33.15,;13.2,-33.7,;14.77,-31.05,;-7.3,-32.27,;-8.63,-31.5,;-9.96,-32.27,)|
Show InChI InChI=1S/C24H35F3N2O2/c1-4-17-28(2)18-7-5-6-8-19-9-13-21(14-10-19)29(3)23(30)31-22-15-11-20(12-16-22)24(25,26)27/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3/t19-,21-
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n/an/a 5n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192117
PNG
(2-(4-(((2-(3-chlorophenyl)-5-methyloxazol-4-yl)met...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H19ClF6N2O2/c1-3-31(12-18-13(2)33-19(30-18)14-5-4-6-16(23)11-14)17-9-7-15(8-10-17)20(32,21(24,25)26)22(27,28)29/h4-11,32H,3,12H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192117
PNG
(2-(4-(((2-(3-chlorophenyl)-5-methyloxazol-4-yl)met...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H19ClF6N2O2/c1-3-31(12-18-13(2)33-19(30-18)14-5-4-6-16(23)11-14)17-9-7-15(8-10-17)20(32,21(24,25)26)22(27,28)29/h4-11,32H,3,12H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 5.40n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 5.40n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


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
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130789
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-benzo[b]thiophen-6-yl...)
Show SMILES CN(CCCCCCOc1ccc2c(csc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C24H28BrNOS/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 5.60n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 5.70n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192113
PNG
(2-(3-chloro-4-(ethyl((5-methyl-2-(3-(trifluorometh...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H18ClF9N2O2/c1-3-35(18-8-7-14(10-16(18)24)20(36,22(28,29)30)23(31,32)33)11-17-12(2)37-19(34-17)13-5-4-6-15(9-13)21(25,26)27/h4-10,36H,3,11H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192136
PNG
(2-(4-(ethyl((5-methyl-2-(3-(trifluoromethyl)phenyl...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H19F9N2O2/c1-3-34(17-9-7-15(8-10-17)20(35,22(27,28)29)23(30,31)32)12-18-13(2)36-19(33-18)14-5-4-6-16(11-14)21(24,25)26/h4-11,35H,3,12H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192144
PNG
(2-(3-chloro-4-(ethyl(phenethyl)amino)phenyl)-1,1,1...)
Show SMILES CCN(CCc1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18ClF6NO/c1-2-27(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)20)17(28,18(21,22)23)19(24,25)26/h3-9,12,28H,2,10-11H2,1H3
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130786
PNG
(CHEMBL115923 | CHEMBL611486 | {4-[6-(Allyl-methyl-...)
Show SMILES CSc1cc(OCCCCCCN(C)CC=C)ccc1C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C24H30BrNO2S/c1-4-15-26(2)16-7-5-6-8-17-28-21-13-14-22(23(18-21)29-3)24(27)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 6.20n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130774
PNG
(CHEMBL115375 | CHEMBL611757 | {4-[6-(Allyl-methyl-...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(O)c1)CC=C
Show InChI InChI=1S/C23H28BrNO3/c1-3-14-25(2)15-6-4-5-7-16-28-20-12-13-21(22(26)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17,26H,1,4-7,14-16H2,2H3
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n/an/a 6.30n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 6.5n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


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)
Lanosterol synthase


(Homo sapiens (Human))
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 6.5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130775
PNG
(CHEMBL554209 | CHEMBL611758 | {4-[6-(Allyl-methyl-...)
Show SMILES CN(CCCCCCOc1ccc(cc1)C(=O)c1ccc(F)cc1)CC=C
Show InChI InChI=1S/C23H28FNO2/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 6.70n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50159366
PNG
((2S,4R)-4-Acetylsulfanyl-2-(2,4,5-trifluoro-benzyl...)
Show SMILES CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C1)C(=O)Oc1cccc2OCCOc12
Show InChI InChI=1S/C23H22F3NO6S/c1-13(28)34-16-8-15(12-30-11-14-7-18(25)19(26)9-17(14)24)27(10-16)23(29)33-21-4-2-3-20-22(21)32-6-5-31-20/h2-4,7,9,15-16H,5-6,8,10-12H2,1H3/t15-,16+/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192113
PNG
(2-(3-chloro-4-(ethyl((5-methyl-2-(3-(trifluorometh...)
Show SMILES CCN(Cc1nc(oc1C)-c1cccc(c1)C(F)(F)F)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H18ClF9N2O2/c1-3-35(18-8-7-14(10-16(18)24)20(36,22(28,29)30)23(31,32)33)11-17-12(2)37-19(34-17)13-5-4-6-15(9-13)21(25,26)27/h4-10,36H,3,11H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192115
PNG
(3-(4-(2-((2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hyd...)
Show SMILES CCN(C(COc1ccc(CCC(O)=O)cc1)c1ccccc1)c1ccc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H26ClF6NO4/c1-2-36(23-14-11-20(16-22(23)29)26(39,27(30,31)32)28(33,34)35)24(19-6-4-3-5-7-19)17-40-21-12-8-18(9-13-21)10-15-25(37)38/h3-9,11-14,16,24,39H,2,10,15,17H2,1H3,(H,37,38)
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394835
PNG
(CHEMBL2164235)
Show SMILES CCCN(C)CCCC#C[C@H]1CC[C@@H](CC1)N(C)C(=O)Oc1ccc(Cl)cc1 |r,wU:10.9,wD:13.16,(22.91,-26.91,;24.24,-26.14,;24.24,-24.6,;25.57,-23.83,;25.57,-22.29,;26.9,-24.59,;28.23,-23.82,;29.57,-24.58,;30.9,-23.81,;32.24,-23.03,;33.57,-22.26,;33.57,-20.72,;34.9,-19.94,;36.23,-20.72,;36.23,-22.26,;34.9,-23.02,;37.56,-19.95,;37.57,-18.41,;38.89,-20.73,;38.89,-22.27,;40.23,-19.96,;41.56,-20.74,;41.56,-22.28,;42.89,-23.05,;44.23,-22.29,;45.56,-23.06,;44.23,-20.74,;42.89,-19.97,)|
Show InChI InChI=1S/C23H33ClN2O2/c1-4-17-25(2)18-7-5-6-8-19-9-13-21(14-10-19)26(3)23(27)28-22-15-11-20(24)12-16-22/h11-12,15-16,19,21H,4-5,7,9-10,13-14,17-18H2,1-3H3/t19-,21-
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n/an/a 7.80n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130772
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-1,1-dioxo-1H-1lambda*...)
Show SMILES CN(CCCCCCOc1ccc2C(=NS(=O)(=O)c2c1)c1ccc(Br)cc1)CC=C |c:13|
Show InChI InChI=1S/C23H27BrN2O3S/c1-3-14-26(2)15-6-4-5-7-16-29-20-12-13-21-22(17-20)30(27,28)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 7.80n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130784
PNG
(Allyl-{6-[1-(4-bromo-phenyl)-3,4-dihydro-isoquinol...)
Show SMILES CN(CCCCCCOc1ccc2C(=NCCc2c1)c1ccc(Br)cc1)CC=C |c:13|
Show InChI InChI=1S/C25H31BrN2O/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/h3,8-13,19H,1,4-7,14-18H2,2H3
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n/an/a 7.90n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 8n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192138
PNG
(CHEMBL215904 | methyl 2-(ethyl(4-(1,1,1,3,3,3-hexa...)
Show SMILES CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C(C)(C(=O)OC)c1ccccc1
Show InChI InChI=1S/C21H21F6NO3/c1-4-28(18(2,17(29)31-3)14-8-6-5-7-9-14)16-12-10-15(11-13-16)19(30,20(22,23)24)21(25,26)27/h5-13,30H,4H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to LXRbeta by radioligand displacement assay


Bioorg Med Chem Lett 16: 5231-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.081
BindingDB Entry DOI: 10.7270/Q2HD7V80
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130787
PNG
(CHEMBL114266 | CHEMBL612025 | {6-[6-(Allyl-methyl-...)
Show SMILES CN(CCCCCCOc1ccc(cn1)C(=O)c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C22H27BrN2O2/c1-3-14-25(2)15-6-4-5-7-16-27-21-13-10-19(17-24-21)22(26)18-8-11-20(23)12-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 8.70n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394836
PNG
(CHEMBL2164234)
Show SMILES CCN(CCO)CCCC#C[C@H]1CC[C@@H](CC1)N(C)C(=O)Oc1ccc(Cl)cc1 |r,wU:11.10,wD:14.17,(4.58,-22.45,;3.25,-23.23,;3.25,-24.77,;1.92,-25.54,;1.92,-27.08,;.59,-27.86,;4.58,-25.53,;5.92,-24.76,;7.25,-25.52,;8.59,-24.75,;9.92,-23.97,;11.26,-23.2,;11.26,-21.66,;12.59,-20.88,;13.91,-21.66,;13.91,-23.2,;12.59,-23.96,;15.25,-20.89,;15.25,-19.35,;16.58,-21.67,;16.58,-23.21,;17.92,-20.9,;19.25,-21.68,;19.25,-23.22,;20.58,-23.99,;21.92,-23.23,;23.25,-24,;21.92,-21.68,;20.58,-20.91,)|
Show InChI InChI=1S/C23H33ClN2O3/c1-3-26(17-18-27)16-6-4-5-7-19-8-12-21(13-9-19)25(2)23(28)29-22-14-10-20(24)11-15-22/h10-11,14-15,19,21,27H,3-4,6,8-9,12-13,16-18H2,1-2H3/t19-,21-
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n/an/a 10n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50159365
PNG
((3R,5S)-5-{[(2,5-difluorobenzyl)amino]methyl}-1-(5...)
Show SMILES CCCc1cnc(nc1)N1C[C@H](S)CC1CNCc1cc(F)ccc1F
Show InChI InChI=1S/C19H24F2N4S/c1-2-3-13-8-23-19(24-9-13)25-12-17(26)7-16(25)11-22-10-14-6-15(20)4-5-18(14)21/h4-6,8-9,16-17,22,26H,2-3,7,10-12H2,1H3/t16?,17-/m1/s1
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n/an/a 10.4n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394833
PNG
(CHEMBL2164237)
Show SMILES CN(CCO)CCCCC[C@H]1CC[C@@H](CC1)N(C)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r,wU:10.9,wD:13.16,(5.65,-46.1,;5.65,-47.64,;4.32,-48.41,;2.99,-47.63,;1.65,-48.4,;6.99,-48.41,;8.32,-47.64,;9.65,-48.41,;10.99,-47.64,;12.32,-48.41,;13.66,-47.64,;13.66,-46.1,;14.99,-45.33,;16.32,-46.11,;16.33,-47.64,;14.99,-48.41,;17.65,-45.33,;18.99,-46.1,;17.64,-43.79,;16.1,-43.8,;16.87,-42.45,;18.98,-43.02,;20.32,-43.8,;21.66,-43.03,;21.67,-41.48,;20.32,-40.7,;18.98,-41.48,;23.01,-40.7,;24.34,-41.47,;23,-39.16,;24.33,-39.93,)|
Show InChI InChI=1S/C22H35F3N2O3S/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3/t18-,20-
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n/an/a 11.2n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
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 |wU:2.1,wD:5.8,(5.42,2.82,;5.42,1.28,;4.09,.51,;4.09,-1.03,;2.75,-1.8,;1.42,-1.03,;1.43,.51,;2.76,1.28,;.08,-1.78,;.09,-3.32,;-1.24,-4.09,;-2.58,-3.31,;-3.91,-4.08,;-5.25,-3.3,;-6.58,-4.08,;-7.91,-3.3,;-7.9,-1.76,;-6.57,-1,;-5.24,-1.77,;-2.58,-1.77,;-1.24,-1.01,;6.75,.51,;6.75,-1.03,;8.1,1.28,;9.43,.51,;9.43,-1.03,;10.76,-1.8,;12.09,-1.03,;13.42,-1.8,;12.09,.51,;10.76,1.28,)|
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 11.3n/an/an/an/an/an/a



Albert-Ludwigs-Universität

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


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
Lanosterol synthase


(Homo sapiens (Human))
BDBM50130776
PNG
(Allyl-{6-[4-(4-bromo-phenyl)-2H-chromen-7-yloxy]-h...)
Show SMILES CN(CCCCCCOc1ccc2C(=CCOc2c1)c1ccc(Br)cc1)CC=C |c:13|
Show InChI InChI=1S/C25H30BrNO2/c1-3-15-27(2)16-6-4-5-7-17-28-22-12-13-24-23(14-18-29-25(24)19-22)20-8-10-21(26)11-9-20/h3,8-14,19H,1,4-7,15-18H2,2H3
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n/an/a 11.4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of human 2,3-oxidosqualene cyclase.


J Med Chem 46: 3354-70 (2003)


Article DOI: 10.1021/jm021120f
BindingDB Entry DOI: 10.7270/Q29G5NKM
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
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n/an/a 12n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
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