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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 51' AND taxid = 10116   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 51


(Rattus norvegicus)
BDBM50161586
PNG
(4-{(2S,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22+/m1/s1
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11n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Apparent Ki for rat Lanosterol 14-alpha demethylase


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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37n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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65n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM31653
PNG
(CHEMBL421109 | imidazole-dioxolane, 5)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22+/m0/s1
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117n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Apparent Ki for rat Lanosterol 14-alpha demethylase


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50213693
PNG
((3S,5S,8R,9S,10S,13R,14R,17R)-5,13-dimethyl-17-((R...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CC3CO3)[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C
Show InChI InChI=1S/C30H52O3/c1-20(2)7-6-8-21(3)24-12-15-29(18-23-19-33-23)25-10-13-27(4)17-22(31)9-16-30(27,32)26(25)11-14-28(24,29)5/h20-26,31-32H,6-19H2,1-5H3/t21-,22+,23?,24-,25-,26+,27+,28-,29-,30+/m1/s1
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600n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of rat liver LDM


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 119n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50046560
PNG
(17-(1,5-Dimethyl-hexyl)-14-(1-hydroxy-ethyl)-4,4,1...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C31H54O2/c1-20(2)10-9-11-21(3)23-15-19-31(22(4)32)25-12-13-26-28(5,6)27(33)16-17-29(26,7)24(25)14-18-30(23,31)8/h12,20-24,26-27,32-33H,9-11,13-19H2,1-8H3/t21-,22?,23-,24?,26?,27+,29-,30-,31-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition rat liver microsome cytochrome P450DM


J Med Chem 36: 410-6 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50004441
PNG
((2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1
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n/an/a 1.37E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50046560
PNG
(17-(1,5-Dimethyl-hexyl)-14-(1-hydroxy-ethyl)-4,4,1...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C31H54O2/c1-20(2)10-9-11-21(3)23-15-19-31(22(4)32)25-12-13-26-28(5,6)27(33)16-17-29(26,7)24(25)14-18-30(23,31)8/h12,20-24,26-27,32-33H,9-11,13-19H2,1-8H3/t21-,22?,23-,24?,26?,27+,29-,30-,31-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition rat liver microsome cytochrome P450DM


J Med Chem 36: 410-6 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50004442
PNG
((2S,4S)-ketoconazole | 1-acetyl-4-(4-{[(2S,4S)-2-(...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A


J Med Chem 35: 2818-25 (1992)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50046560
PNG
(17-(1,5-Dimethyl-hexyl)-14-(1-hydroxy-ethyl)-4,4,1...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C31H54O2/c1-20(2)10-9-11-21(3)23-15-19-31(22(4)32)25-12-13-26-28(5,6)27(33)16-17-29(26,7)24(25)14-18-30(23,31)8/h12,20-24,26-27,32-33H,9-11,13-19H2,1-8H3/t21-,22?,23-,24?,26?,27+,29-,30-,31-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition rat liver microsome cytochrome P450DM


J Med Chem 36: 410-6 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50046561
PNG
(1-[17-(1,5-Dimethyl-hexyl)-3-hydroxy-4,4,10,13-tet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)=O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C31H52O2/c1-20(2)10-9-11-21(3)23-15-19-31(22(4)32)25-12-13-26-28(5,6)27(33)16-17-29(26,7)24(25)14-18-30(23,31)8/h12,20-21,23-24,26-27,33H,9-11,13-19H2,1-8H3/t21-,23-,24?,26?,27+,29-,30-,31-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition rat liver microsome cytochrome P450DM


J Med Chem 36: 410-6 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50046561
PNG
(1-[17-(1,5-Dimethyl-hexyl)-3-hydroxy-4,4,10,13-tet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)=O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C31H52O2/c1-20(2)10-9-11-21(3)23-15-19-31(22(4)32)25-12-13-26-28(5,6)27(33)16-17-29(26,7)24(25)14-18-30(23,31)8/h12,20-21,23-24,26-27,33H,9-11,13-19H2,1-8H3/t21-,23-,24?,26?,27+,29-,30-,31-/m1/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition rat liver microsome cytochrome P450DM


J Med Chem 36: 410-6 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50213698
PNG
((1R,3aS,3bR,5aS,7S,9aS,9bS,11aR,E)-3,10-dihydroxy-...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC(N=O)[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C
Show InChI InChI=1S/C28H49NO3/c1-18(2)8-7-9-19(3)23-16-24(29-32)27(6)21-11-13-25(4)17-20(30)10-15-28(25,31)22(21)12-14-26(23,27)5/h18-24,30-31H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24?,25+,26-,27-,28+/m1/s1
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n/an/a 5.50E+4n/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of rat liver LDM


Citation and Details
More data for this
Ligand-Target Pair