BindingDB PrimarySearch

BDBM50181473 4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one::4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one::4-[4-(4-{4-[(R)-5-(2,4-difluoro-phenyl)-5-(4,5-dihydro-[1,2,4]triazol-1-ylmethyl)-tetrahydro-furan-3-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-((1S,2S)-1-ethyl-2-hydroxy-propyl)-2,4-dihydro-[1,2,4]triazol-3-one::CHEMBL1397::Noxafil::POSACONAZOLE::pasaconazole

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

InChI Key: InChIKey=RAGOYPUPXAKGKH-XAKZXMRKSA-N

Data: 16 IC50 3 Kd

PDB links: 6 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 50181473
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Cytochrome P450 3A (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 24: 3455-8 (2014) Article DOI: 10.1016/j.bmcl.2014.05.068 BindingDB Entry DOI: 10.7270/Q2QF8VHQ
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51) (Trypanosoma cruzi)	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q25Q4ZQX
Instituto Oswaldo Cruz Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
14-alpha sterol demethylase Cyp51A (Neosartorya fumigata (strain ATCC MYA-4609 / Af293...)	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	KEGG UniProtKB/TrEMBL GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	2.69E+3	n/a	n/a	n/a	n/a	n/a
Swansea University Curated by ChEMBL					Assay Description Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme A expressed in Escherichia coli				Antimicrob Agents Chemother 54: 4225-34 (2010) Article DOI: 10.1128/AAC.00316-10 BindingDB Entry DOI: 10.7270/Q2X34XRK
Swansea University Curated by ChEMBL					More data for this Ligand-Target Pair
14-alpha sterol demethylase (Neosartorya fumigata)	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB UniProtKB/TrEMBL GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a
Swansea University Curated by ChEMBL					Assay Description Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme B expressed in Escherichia coli assessed as tight binding affin...				Antimicrob Agents Chemother 54: 4225-34 (2010) Article DOI: 10.1128/AAC.00316-10 BindingDB Entry DOI: 10.7270/Q2X34XRK
Swansea University Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4				J Med Chem 53: 3887-98 (2010) Article DOI: 10.1021/jm9013136 BindingDB Entry DOI: 10.7270/Q2ZG6T61
University of Washington Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	1.09E+5	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human hepatocyte microsomes using diclofenac substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human hepatocyte microsomes using omeprazole substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 11B1 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human hepatocyte microsomes using deoxycortisol substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 11B2 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP11B2 in human hepatocyte microsomes using deoxycorticosteroid substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 17A1 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP17 lyase in human hepatocyte microsomes using 17a-hydroxypregnenolone substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 17A1 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP17 hydroxylase in human hepatocyte microsomes using pregnenolone substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 19A1 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Viamet Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of CYP19 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS method				Bioorg Med Chem Lett 27: 3243-3248 (2017) BindingDB Entry DOI: 10.7270/Q29889G6
Viamet Pharmaceuticals Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Lanosterol 14-alpha demethylase (Candida albicans (strain SC5314 / ATCC MYA-2876) (...)	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB PubMed	n/a	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Binding affinity to Candida albicans CYP51 by spectral titration method				J Med Chem 61: 5679-5691 (2018) BindingDB Entry DOI: 10.7270/Q26H4KX9
Vanderbilt University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4				J Med Chem 52: 1639-47 (2009) Article DOI: 10.1021/jm801313t BindingDB Entry DOI: 10.7270/Q27081BQ
University of Washington Curated by ChEMBL					More data for this Ligand-Target Pair