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Compile Data Set for Download or QSAR

Found 100 hits of ic50 data for polymerid = 2891,4871,4872,50000911,8985   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215880
PNG
(CHEMBL52311 | Ro-092364)
Show SMILES CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)C1OCCO
Show InChI InChI=1S/C21H28F3N3O4/c1-20(2)8-7-15(12-30-16-3-5-17(6-4-16)31-21(22,23)24)18(19(20)29-10-9-28)11-27-14-25-13-26-27/h3-6,13-15,18-19,28H,7-12H2,1-2H3/t15-,18-,19?/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215878
PNG
(CHEMBL54768 | Ro-092056)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)[C@H](OC)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C22H33N3O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(26-4)20(19)14-25-16-23-15-24-25/h6-9,15-16,19-21H,5,10-14H2,1-4H3/t19-,20+,21-/m1/s1
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n/an/a 0.0100n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80190-6
BindingDB Entry DOI: 10.7270/Q2RF5XRV
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215878
PNG
(CHEMBL54768 | Ro-092056)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)[C@H](OC)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C22H33N3O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(26-4)20(19)14-25-16-23-15-24-25/h6-9,15-16,19-21H,5,10-14H2,1-4H3/t19-,20+,21-/m1/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215879
PNG
(CHEMBL415943 | Ro-092435)
Show SMILES CO\N=C1/[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(F)(F)F)cc2)CCC1(C)C
Show InChI InChI=1S/C20H25F3N4O3/c1-19(2)9-8-14(17(18(19)26-28-3)10-27-13-24-12-25-27)11-29-15-4-6-16(7-5-15)30-20(21,22)23/h4-7,12-14,17H,8-11H2,1-3H3/b26-18+/t14-,17-/m0/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215883
PNG
(CHEMBL53214 | Ro-092182)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)\C(=N\O)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C21H30N4O/c1-4-16-5-7-17(8-6-16)9-10-18-11-12-21(2,3)20(24-26)19(18)13-25-15-22-14-23-25/h5-8,14-15,18-19,26H,4,9-13H2,1-3H3/b24-20+/t18-,19+/m1/s1
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n/an/a 0.0260n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50469749
PNG
(CHEMBL349069 | Ro-092127)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)[C@H](OC)[C@H]2Cn2ccnc2)cc1
Show InChI InChI=1S/C23H34N2O/c1-5-18-6-8-19(9-7-18)10-11-20-12-13-23(2,3)22(26-4)21(20)16-25-15-14-24-17-25/h6-9,14-15,17,20-22H,5,10-13,16H2,1-4H3/t20-,21+,22-/m1/s1
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n/an/a 0.0320n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80190-6
BindingDB Entry DOI: 10.7270/Q2RF5XRV
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215876
PNG
(CHEMBL53213 | Ro-092173)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)C(OCCO)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C23H35N3O2/c1-4-18-5-7-19(8-6-18)9-10-20-11-12-23(2,3)22(28-14-13-27)21(20)15-26-17-24-16-25-26/h5-8,16-17,20-22,27H,4,9-15H2,1-3H3/t20-,21+,22?/m1/s1
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n/an/a 0.0320n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215882
PNG
(CHEMBL298394 | Ro-092183)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)\C(=N\OC)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C22H32N4O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(25-27-4)20(19)14-26-16-23-15-24-26/h6-9,15-16,19-20H,5,10-14H2,1-4H3/b25-21+/t19-,20+/m1/s1
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n/an/a 0.0320n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(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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n/an/a 0.0390n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005 (experiment 2)


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(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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n/an/a 0.0420n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005 (experiment 1)


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(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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n/an/a 0.0420n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80190-6
BindingDB Entry DOI: 10.7270/Q2RF5XRV
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215877
PNG
(CHEMBL51326 | Ro-092392)
Show SMILES COC1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(F)(F)F)cc2)CCC1(C)C
Show InChI InChI=1S/C20H26F3N3O3/c1-19(2)9-8-14(17(18(19)27-3)10-26-13-24-12-25-26)11-28-15-4-6-16(7-5-15)29-20(21,22)23/h4-7,12-14,17-18H,8-11H2,1-3H3/t14-,17-,18?/m0/s1
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n/an/a 0.0490n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215881
PNG
(CHEMBL415955 | Ro-092385)
Show SMILES CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)\C1=N/O
Show InChI InChI=1S/C19H23F3N4O3/c1-18(2)8-7-13(16(17(18)25-27)9-26-12-23-11-24-26)10-28-14-3-5-15(6-4-14)29-19(20,21)22/h3-6,11-13,16,27H,7-10H2,1-2H3/b25-17+/t13-,16-/m0/s1
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n/an/a 0.0540n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50011478
PNG
(ITRAZOLE)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(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
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n/an/a 0.0600n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80190-6
BindingDB Entry DOI: 10.7270/Q2RF5XRV
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50469748
PNG
(CHEMBL422025 | Ro-091571)
Show SMILES CCCCCCC\C=C\C[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1COC(=O)CN
Show InChI InChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-18-17(15-25-19(22)13-21)20(23-3)16(2)14-24-18/h10-11,16-18,20H,4-9,12-15,21H2,1-3H3/b11-10+/t16-,17-,18-,20-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80190-6
BindingDB Entry DOI: 10.7270/Q2RF5XRV
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 Progesterone 21-hydroxylase cytochrome P450 21


J Med Chem 35: 2818-25 (1992)


Article DOI: 10.1021/jm00093a015
BindingDB Entry DOI: 10.7270/Q24Q7SZT
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM50181473
PNG
(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
Show SMILES CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
Show InChI InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Tulahuen CYP51 expressed in Escherichia coli JM109 cell membranes assessed as inhibition of microbe growt...


Eur J Med Chem 149: 257-268 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.020
BindingDB Entry DOI: 10.7270/Q25Q4ZQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM50458303
PNG
(CHEMBL4208391)
Show SMILES C[C@@H]1S[C@@H](c2c(C)n[nH]c2NC1=O)c1ccc(OCc2ccccc2Cl)cc1
Show InChI InChI=1S/C21H20ClN3O2S/c1-12-18-19(28-13(2)21(26)23-20(18)25-24-12)14-7-9-16(10-8-14)27-11-15-5-3-4-6-17(15)22/h3-10,13,19H,11H2,1-2H3,(H2,23,24,25,26)/t13-,19+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Tulahuen CYP51 expressed in Escherichia coli JM109 cell membranes assessed as inhibition of microbe growt...


Eur J Med Chem 149: 257-268 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.020
BindingDB Entry DOI: 10.7270/Q25Q4ZQX
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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Syntex Research

Curated by ChEMBL


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


J Med Chem 35: 2818-25 (1992)


Article DOI: 10.1021/jm00093a015
BindingDB Entry DOI: 10.7270/Q24Q7SZT
More data for this
Ligand-Target Pair
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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ACT LLC

Curated by ChEMBL


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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
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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ACT LLC

Curated by ChEMBL


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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
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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ACT LLC

Curated by ChEMBL


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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
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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ACT LLC

Curated by ChEMBL


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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
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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Institute

Curated by ChEMBL


Assay Description
Inhibition rat liver microsome cytochrome P450DM


J Med Chem 36: 410-6 (1993)


Article DOI: 10.1021/jm00055a012
BindingDB Entry DOI: 10.7270/Q2S181K5
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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ACT LLC

Curated by ChEMBL


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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505766
PNG
(CHEMBL4522116)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2cc(F)cc(c2)-c2ncncc2F)c(Cl)c1
Show InChI InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505765
PNG
(CHEMBL4435160)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2cc(F)cc(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C37H25ClF2N6O2/c38-32-20-26(23-8-11-29(39)12-9-23)10-13-31(32)34(21-46-16-15-41-22-46)43-35(47)24-4-6-25(7-5-24)36-44-45-37(48-36)28-17-27(18-30(40)19-28)33-3-1-2-14-42-33/h1-20,22,34H,21H2,(H,43,47)/t34-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505764
PNG
(CHEMBL4461447)
Show SMILES CS(=O)(=O)c1cc(cc(c1)-c1ccccn1)-c1nnc(o1)-c1ccc(cc1)C(=O)N[C@@H](Cn1ccnc1)c1ccc(cc1Cl)-c1ccc(F)cc1
Show InChI InChI=1S/C38H28ClFN6O4S/c1-51(48,49)31-19-28(34-4-2-3-15-42-34)18-29(20-31)38-45-44-37(50-38)26-7-5-25(6-8-26)36(47)43-35(22-46-17-16-41-23-46)32-14-11-27(21-33(32)39)24-9-12-30(40)13-10-24/h2-21,23,35H,22H2,1H3,(H,43,47)/t35-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505758
PNG
(CHEMBL4444489)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2cc(Br)cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C36H24BrClFN5O2/c37-27-17-26-3-1-2-4-29(26)31(19-27)36-43-42-35(46-36)24-7-5-23(6-8-24)34(45)41-33(20-44-16-15-40-21-44)30-14-11-25(18-32(30)38)22-9-12-28(39)13-10-22/h1-19,21,33H,20H2,(H,41,45)/t33-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505761
PNG
(CHEMBL4277680)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C32H23ClFN5O2/c33-28-18-25(21-10-13-26(34)14-11-21)12-15-27(28)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505763
PNG
(CHEMBL4466288)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2cc(ccc2F)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C37H25ClF2N6O2/c38-31-20-26(23-8-12-28(39)13-9-23)10-14-29(31)34(21-46-18-17-41-22-46)43-35(47)24-4-6-25(7-5-24)36-44-45-37(48-36)30-19-27(11-15-32(30)40)33-3-1-2-16-42-33/h1-20,22,34H,21H2,(H,43,47)/t34-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505768
PNG
(CHEMBL4439225)
Show SMILES CS(=O)(=O)c1cc(Br)cc(c1)-c1nnc(o1)-c1ccc(cc1)C(=O)N[C@@H](Cn1ccnc1)c1ccc(cc1Cl)-c1ccc(F)cc1
Show InChI InChI=1S/C33H24BrClFN5O4S/c1-46(43,44)27-15-24(14-25(34)17-27)33-40-39-32(45-33)22-4-2-21(3-5-22)31(42)38-30(18-41-13-12-37-19-41)28-11-8-23(16-29(28)35)20-6-9-26(36)10-7-20/h2-17,19,30H,18H2,1H3,(H,38,42)/t30-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50465948
PNG
(CHEMBL3629567)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1
Show InChI InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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ACT LLC

Curated by ChEMBL


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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
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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Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Tulahuen CYP51 expressed in Escherichia coli JM109 cell membranes assessed as inhibition of microbe growt...


Eur J Med Chem 149: 257-268 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.020
BindingDB Entry DOI: 10.7270/Q25Q4ZQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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ACT LLC

Curated by ChEMBL


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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505766
PNG
(CHEMBL4522116)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2cc(F)cc(c2)-c2ncncc2F)c(Cl)c1
Show InChI InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysi...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505765
PNG
(CHEMBL4435160)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2cc(F)cc(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C37H25ClF2N6O2/c38-32-20-26(23-8-11-29(39)12-9-23)10-13-31(32)34(21-46-16-15-41-22-46)43-35(47)24-4-6-25(7-5-24)36-44-45-37(48-36)28-17-27(18-30(40)19-28)33-3-1-2-14-42-33/h1-20,22,34H,21H2,(H,43,47)/t34-/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysi...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
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)


Article DOI: 10.1021/jm00093a015
BindingDB Entry DOI: 10.7270/Q24Q7SZT
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505760
PNG
(CHEMBL4458275)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(c1)-c1ccccc1
Show InChI InChI=1S/C38H28FN5O2/c39-32-18-15-26(16-19-32)31-17-20-33(34(23-31)27-7-3-1-4-8-27)35(24-44-22-21-40-25-44)41-36(45)28-11-13-30(14-12-28)38-43-42-37(46-38)29-9-5-2-6-10-29/h1-23,25,35H,24H2,(H,41,45)/t35-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
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)


Article DOI: 10.1021/jm00055a012
BindingDB Entry DOI: 10.7270/Q2S181K5
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)


Article DOI: 10.1021/jm00093a015
BindingDB Entry DOI: 10.7270/Q24Q7SZT
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)


Article DOI: 10.1021/jm00055a012
BindingDB Entry DOI: 10.7270/Q2S181K5
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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
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)


Article DOI: 10.1021/jm00055a012
BindingDB Entry DOI: 10.7270/Q2S181K5
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50505759
PNG
(CHEMBL4593688)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C36H26FN5O2/c37-28-16-14-24(15-17-28)29-18-19-32(31-9-5-4-8-30(29)31)33(22-42-21-20-38-23-42)39-34(43)25-10-12-27(13-11-25)36-41-40-35(44-36)26-6-2-1-3-7-26/h1-21,23,33H,22H2,(H,39,43)/t33-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...


J Med Chem 62: 10391-10401 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01485
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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
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


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
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