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Compile Data Set for Download or QSAR

Found 69 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 51' AND taxid = 9606   
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
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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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18n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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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25n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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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40n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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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64n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31773
PNG
(ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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n/an/a 50n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 130n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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 190n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31772
PNG
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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n/an/a 200n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375304
PNG
(ANALOGUE A)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C23H23Cl2N3O3/c24-16-5-6-19-15(11-16)13-20(26-19)22(30)27-21(12-14-3-1-2-4-18(14)25)23(31)28-9-7-17(29)8-10-28/h1-6,11,13,17,21,26,29H,7-10,12H2,(H,27,30)/t21-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50128548
PNG
(1-(1-Biphenyl-4-yl-2-phenyl-methyl)-1H-imidazole |...)
Show SMILES c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
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n/an/a 342n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375303
PNG
(CHEMBL259552)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccccc1F)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C23H23ClFN3O3/c24-16-5-6-19-15(11-16)13-20(26-19)22(30)27-21(12-14-3-1-2-4-18(14)25)23(31)28-9-7-17(29)8-10-28/h1-6,11,13,17,21,26,29H,7-10,12H2,(H,27,30)/t21-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375302
PNG
(CHEMBL409630)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C23H25N3O3/c27-18-10-12-26(13-11-18)23(29)21(14-16-6-2-1-3-7-16)25-22(28)20-15-17-8-4-5-9-19(17)24-20/h1-9,15,18,21,24,27H,10-14H2,(H,25,28)/t21-/m0/s1
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n/an/a 910n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375317
PNG
(CHEMBL258892)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C20H22ClN5O3/c21-13-1-2-16-12(7-13)8-17(24-16)19(28)25-18(9-14-10-22-11-23-14)20(29)26-5-3-15(27)4-6-26/h1-2,7-8,10-11,15,18,24,27H,3-6,9H2,(H,22,23)(H,25,28)/t18-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375316
PNG
(CHEMBL259288)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C23H24ClN3O4/c24-16-3-6-19-15(12-16)13-20(25-19)22(30)26-21(11-14-1-4-17(28)5-2-14)23(31)27-9-7-18(29)8-10-27/h1-6,12-13,18,21,25,28-29H,7-11H2,(H,26,30)/t21-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375318
PNG
(Fungistat | Gyno-Terazol | Panlomyc | R-42470 | TE...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50065953
PNG
((S)-5-chloro-N-(1-(4-hydroxypiperidin-1-yl)-1-oxo-...)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C23H24ClN3O3/c24-17-6-7-19-16(13-17)14-20(25-19)22(29)26-21(12-15-4-2-1-3-5-15)23(30)27-10-8-18(28)9-11-27/h1-7,13-14,18,21,25,28H,8-12H2,(H,26,29)/t21-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM35346
PNG
((S)-5-chloro-N-(3-(4-fluorophenyl)-1-(4-hydroxypip...)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375315
PNG
(CHEMBL265700)
Show SMILES COc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N2CCC(O)CC2)cc1
Show InChI InChI=1S/C24H26ClN3O4/c1-32-19-5-2-15(3-6-19)12-22(24(31)28-10-8-18(29)9-11-28)27-23(30)21-14-16-13-17(25)4-7-20(16)26-21/h2-7,13-14,18,22,26,29H,8-12H2,1H3,(H,27,30)/t22-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375314
PNG
(CHEMBL410331)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C23H23Cl2N3O3/c24-16-3-1-14(2-4-16)11-21(23(31)28-9-7-18(29)8-10-28)27-22(30)20-13-15-12-17(25)5-6-19(15)26-20/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
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n/an/a 9.70E+3n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375305
PNG
(AZACONAZOLE)
Show SMILES Clc1ccc(c(Cl)c1)C1(Cn2cncn2)OCCO1
Show InChI InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



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Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375306
PNG
(TRIARIMOL)
Show SMILES OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375313
PNG
(CHEMBL261013)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1cccnc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C22H23ClN4O3/c23-16-3-4-18-15(11-16)12-19(25-18)21(29)26-20(10-14-2-1-7-24-13-14)22(30)27-8-5-17(28)6-9-27/h1-4,7,11-13,17,20,25,28H,5-6,8-10H2,(H,26,29)/t20-/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50370232
PNG
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C
Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31775
PNG
(Amudane | Fulvicin | Grisefuline | Griseofulvin)
Show SMILES COC1=CC(=O)C[C@@H](C)[C@]11Oc2c(C1=O)c(OC)cc(OC)c2Cl
Show InChI InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM39349
PNG
(MLS000028526 | N-methyl-N-(3-methylphenyl)carbamot...)
Show SMILES CN(C(=S)Oc1ccc2ccccc2c1)c1cccc(C)c1
Show InChI InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
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Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375312
PNG
(CHEMBL410851)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C23H24FN3O3/c24-17-6-7-19-16(13-17)14-20(25-19)22(29)26-21(12-15-4-2-1-3-5-15)23(30)27-10-8-18(28)9-11-27/h1-7,13-14,18,21,25,28H,8-12H2,(H,26,29)/t21-/m0/s1
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Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375311
PNG
(CHEMBL428079)
Show SMILES OC1CCN(CC1)C(=O)C1(CCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C20H24ClN3O3/c21-14-3-4-16-13(11-14)12-17(22-16)18(26)23-20(7-1-2-8-20)19(27)24-9-5-15(25)6-10-24/h3-4,11-12,15,22,25H,1-2,5-10H2,(H,23,26)
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375310
PNG
(CHEMBL410134)
Show SMILES OC1CCN(CC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C23H24ClN3O3/c24-17-6-7-19-16(13-17)14-20(25-19)22(29)26-21(12-15-4-2-1-3-5-15)23(30)27-10-8-18(28)9-11-27/h1-7,13-14,18,21,25,28H,8-12H2,(H,26,29)/t21-/m1/s1
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Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50026604
PNG
(1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)py...)
Show SMILES Oc1c(CCS(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2
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Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50344965
PNG
(1-(4-chlorophenylsulfonyl)-3-propylurea | 4-chloro...)
Show SMILES CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM8903
PNG
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50067133
PNG
(1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-p...)
Show SMILES CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
Show InChI InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50027886
PNG
(1-Butyl-3-(p-methylphenylsulfonyl)urea | 1-Butyl-3...)
Show SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50090677
PNG
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50344942
PNG
(CHEMBL532 | ERYTHROMYCIN)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM20192
PNG
((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50065966
PNG
((S)-2-[(5-Chloro-1H-indole-2-carbonyl)-amino]-3-ph...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C18H15ClN2O3/c19-13-6-7-14-12(9-13)10-15(20-14)17(22)21-16(18(23)24)8-11-4-2-1-3-5-11/h1-7,9-10,16,20H,8H2,(H,21,22)(H,23,24)/t16-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375307
PNG
(CHEMBL409811)
Show SMILES OC1CCN(CC1)C(=O)C(Cc1ccccc1)NC(=O)c1ccc[nH]1
Show InChI InChI=1S/C19H23N3O3/c23-15-8-11-22(12-9-15)19(25)17(13-14-5-2-1-3-6-14)21-18(24)16-7-4-10-20-16/h1-7,10,15,17,20,23H,8-9,11-13H2,(H,21,24)
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375308
PNG
(CHEMBL262087)
Show SMILES OC1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2CCCCc2[nH]1
Show InChI InChI=1S/C23H29N3O3/c27-18-10-12-26(13-11-18)23(29)21(14-16-6-2-1-3-7-16)25-22(28)20-15-17-8-4-5-9-19(17)24-20/h1-3,6-7,15,18,21,24,27H,4-5,8-14H2,(H,25,28)/t21-/m0/s1
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375309
PNG
(BAY-5360 | Flagyl | Flagyl 375 | Flagyl ER | Flagy...)
Show SMILES Cc1ncc(n1CCO)[N+]([O-])=O
Show InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM7939
PNG
(1H-1,3-benzodiazole | Benzimidazole | US9138393, B...)
Show SMILES c1nc2ccccc2[nH]1
Show InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375319
PNG
(PREGNENOLONE)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
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ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Citation and Details
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50280424
PNG
(1-(4-Azido-phenyl)-2-imidazol-1-yl-ethanol | CHEMB...)
Show SMILES OC(Cn1ccnc1)c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C11H11N5O/c12-15-14-10-3-1-9(2-4-10)11(17)7-16-6-5-13-8-16/h1-6,8,11,17H,7H2
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n/an/an/a 1.40E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 14DM


Citation and Details
More data for this
Ligand-Target Pair
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