Compile Data Set for Download or QSAR
Found 169 Enz. Inhib. hit(s) with Target = 'Lanosterol 14-alpha demethylase'
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50161586(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
Affinity DataKi:  11nMAssay Description:Apparent Ki for rat Lanosterol 14-alpha demethylaseMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50044425(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
Affinity DataKi:  18nMAssay Description:Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomesMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31768(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
Affinity DataKi:  25nMAssay Description:Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomesMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50044425(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
Affinity DataKi:  37nMAssay Description:Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomesMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50044425(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
Affinity DataKi:  40nMAssay Description:Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomesMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31768(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
Affinity DataKi:  64nMAssay Description:Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomesMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31768(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
Affinity DataKi:  65nMAssay Description:Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomesMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31653(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
Affinity DataKi:  117nMAssay Description:Apparent Ki for rat Lanosterol 14-alpha demethylaseMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50213693((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
Affinity DataKi:  600nMAssay Description:Inhibition of rat liver LDMMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215878(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
Affinity DataIC50: 0.0100nMAssay Description:In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215880(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
Affinity DataIC50: 0.0100nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215878(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
Affinity DataIC50: 0.0100nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215879(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
Affinity DataIC50: 0.0240nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215883(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
Affinity DataIC50: 0.0260nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215876(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
Affinity DataIC50: 0.0320nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50469749(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
Affinity DataIC50: 0.0320nMAssay Description:In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215882(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
Affinity DataIC50: 0.0320nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM25817(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
Affinity DataIC50: 0.0390nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005 (experiment 2)More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM25817(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
Affinity DataIC50: 0.0420nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005 (experiment 1)More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM25817(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
Affinity DataIC50: 0.0420nMAssay Description:In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215877(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
Affinity DataIC50: 0.0490nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50215881(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
Affinity DataIC50: 0.0540nMAssay Description:In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50011478(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
Affinity DataIC50: 0.0600nMAssay Description:In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50469748(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
Affinity DataIC50: 0.0800nMAssay Description:In vitro inhibition of Lanosterol 14-alpha demethylase (Candida albicans CY1005)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31768(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
Affinity DataIC50: 47nMAssay Description:Inhibition of Progesterone 21-hydroxylase cytochrome P450 21More data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31773(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
Affinity DataIC50: 50nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
Liaocheng University

Curated by ChEMBL
LigandPNGBDBM25817(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
Affinity DataIC50: 116nMAssay Description:Inhibition of Candida albicans ATCC SC5314 CYP51 incubated for 30 mins by spectrophotometric methodMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31768(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
Affinity DataIC50: 119nMAssay Description:Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51AMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31774(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
Affinity DataIC50: 130nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
Liaocheng University

Curated by ChEMBL
LigandPNGBDBM25817(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
Affinity DataIC50: 134nMAssay Description:Inhibition of CYP51 in Candida albicans ATCC SC5314 measured after 30 mins by HPLC analysisMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31768(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
Affinity DataIC50: 190nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM31772(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
Affinity DataIC50: 200nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
Liaocheng University

Curated by ChEMBL
LigandPNGBDBM50582909(CHEMBL5088292)
Show SMILES O=C(NC(Cn1cncn1)c1ccccc1)\C=C\c1cccc2ccccc12
Show InChI InChI=1S/C23H20N4O/c28-23(14-13-19-11-6-10-18-7-4-5-12-21(18)19)26-22(15-27-17-24-16-25-27)20-8-2-1-3-9-20/h1-14,16-17,22H,15H2,(H,26,28)/b14-13+
Affinity DataIC50: 209nMAssay Description:Inhibition of CYP51 in Candida albicans ATCC SC5314 measured after 30 mins by HPLC analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
Liaocheng University

Curated by ChEMBL
LigandPNGBDBM213825(VNI)
Show SMILES Clc1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1
Affinity DataIC50: 250nMAssay Description:Inhibition of Candida albicans CYP51 assessed as reduction in [3-3H]lanosterol 14alpha-demethylation preincubated for 60 secs followed by NADPH addit...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetLanosterol 14-alpha demethylase(Rattus norvegicus)
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50046560(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
Affinity DataIC50: 300nMAssay Description:Inhibition rat liver microsome cytochrome P450DMMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50375304(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
Affinity DataIC50: 300nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
Liaocheng University

Curated by ChEMBL
LigandPNGBDBM50582910(CHEMBL5094280)
Show SMILES O=C(NC(Cn1cncn1)C(=O)c1ccccc1)\C=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C24H20N4O2/c29-23(13-11-18-10-12-19-6-4-5-9-21(19)14-18)27-22(15-28-17-25-16-26-28)24(30)20-7-2-1-3-8-20/h1-14,16-17,22H,15H2,(H,27,29)/b13-11+
Affinity DataIC50: 323nMAssay Description:Inhibition of CYP51 in Candida albicans ATCC SC5314 measured after 30 mins by HPLC analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50128548(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
Affinity DataIC50: 342nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50465948(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505768(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505765(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505766(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505764(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505763(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505761(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505758(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
Affinity DataIC50: 500nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
Liaocheng University

Curated by ChEMBL
LigandPNGBDBM50562437(CHEMBL4757634)
Show SMILES CC(NC(=O)c1cccc2ccccc12)C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1
Show InChI InChI=1S/C26H24N4O3/c1-18(28-26(33)22-13-7-11-19-8-5-6-12-21(19)22)25(32)29-23(16-30-15-14-27-17-30)24(31)20-9-3-2-4-10-20/h2-15,17-18,23H,16H2,1H3,(H,28,33)(H,29,32)
Affinity DataIC50: 537nMAssay Description:Inhibition of Candida albicans ATCC SC5314 CYP51 incubated for 30 mins by spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50375303(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
Affinity DataIC50: 800nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50375302(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
Affinity DataIC50: 910nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Syntex Discovery Research

Curated by ChEMBL
LigandPNGBDBM50505765(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
Affinity DataIC50: 1.00E+3nMAssay Description:Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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