Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50048436   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215880 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	22.5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215878 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	28.1	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215879 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	56.3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215883 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	73.3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215876 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215882 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	86.8	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215877 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM25817 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	127	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM50215881 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Homo sapiens (Human))	BDBM25817 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	137	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2H997D2
					More data for this Ligand-Target Pair