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PubMed code 22533316

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
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))		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
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)
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))		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
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
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))		BDBM50394834
PNG
(CHEMBL2164236)
Show SMILES CCN(CCO)C[C@H]1CC[C@H](CCN(C)C(=O)Oc2ccc(cc2)C(F)(F)F)CC1 |r,wU:7.6,wD:10.10,(3.56,-33.3,;4.88,-34.07,;4.87,-35.61,;3.54,-36.38,;2.21,-35.6,;.87,-36.36,;6.2,-36.4,;7.54,-35.63,;7.55,-34.09,;8.88,-33.34,;10.2,-34.11,;11.54,-33.35,;12.87,-34.12,;14.21,-33.36,;14.21,-31.82,;15.53,-34.13,;15.53,-35.67,;16.87,-33.37,;18.2,-34.13,;18.19,-35.68,;19.52,-36.45,;20.86,-35.68,;20.86,-34.14,;19.53,-33.37,;22.19,-36.46,;23.53,-35.69,;22.19,-38,;23.52,-37.22,;10.21,-35.65,;8.87,-36.41,)|
Show InChI InChI=1S/C22H33F3N2O3/c1-3-27(14-15-28)16-18-6-4-17(5-7-18)12-13-26(2)21(29)30-20-10-8-19(9-11-20)22(23,24)25/h8-11,17-18,28H,3-7,12-16H2,1-2H3/t17-,18-
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n/an/a 12.7n/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))		BDBM50255473
PNG
(2-((4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy...)
Show SMILES CCN(CCO)CCCCOc1ccc2c(nsc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C21H25BrN2O2S/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15,25H,2-4,11-14H2,1H3
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n/an/a 17.8n/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
Lanosterol synthase


(Homo sapiens (Human))		BDBM50394832
PNG
(CHEMBL2164238)
Show SMILES CN(CC[C@H]1CC[C@@H](CC1)C(=O)N1CCC(O)CC1)C(=O)Oc1ccc(Cl)cc1 |r,wU:7.10,wD:4.3,(42.05,-39.41,;42.04,-40.95,;40.7,-41.71,;39.38,-40.93,;38.04,-41.69,;36.71,-40.92,;35.36,-41.68,;35.37,-43.22,;36.7,-44,;38.03,-43.23,;34.04,-43.99,;34.03,-45.53,;32.7,-43.21,;31.37,-43.98,;30.05,-43.21,;30.05,-41.67,;28.71,-40.91,;31.37,-40.9,;32.7,-41.67,;43.37,-41.72,;43.36,-43.26,;44.71,-40.96,;46.04,-41.74,;46.02,-43.28,;47.35,-44.05,;48.69,-43.29,;50.02,-44.07,;48.69,-41.74,;47.36,-40.97,)|
Show InChI InChI=1S/C22H31ClN2O4/c1-24(22(28)29-20-8-6-18(23)7-9-20)13-10-16-2-4-17(5-3-16)21(27)25-14-11-19(26)12-15-25/h6-9,16-17,19,26H,2-5,10-15H2,1H3/t16-,17-
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n/an/a 28.7n/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
* indicates data uncertainty>20%