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
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase 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 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 672 | n/a | n/a | n/a | n/a | n/a | n/a |
Tel Aviv University Curated by ChEMBL | Assay Description Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins b... | Eur J Med Chem 179: 779-790 (2019) Article DOI: 10.1016/j.ejmech.2019.07.003 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
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...) | KEGG UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase 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 | |||||||||||
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...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase 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 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase 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 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 1.09E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 7.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 8.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Viamet Pharmaceuticals Inc., Durham, NC 27703, USA. Electronic address: cyates@viamet.com. 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) Article DOI: 10.1016/j.bmcl.2017.06.037 BindingDB Entry DOI: 10.7270/Q29889G6 | |||||||||||
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...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | 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) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
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...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | 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) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
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...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | 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) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
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...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | 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) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
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...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | PDB Article 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) Article DOI: 10.1021/acs.jmedchem.8b00641 BindingDB Entry DOI: 10.7270/Q26H4KX9 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Sterol 14-alpha demethylase (CYP51) (Trypanosoma cruzi) | BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | MMDB PDB Article 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) Article DOI: 10.1016/j.ejmech.2018.02.020 BindingDB Entry DOI: 10.7270/Q25Q4ZQX | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | Article PubMed | n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut Curated by ChEMBL | Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis | Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 | |||||||||||
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...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents | MMDB PDB Article PubMed | n/a | n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a |
University of Nebraska Medical Center Curated by ChEMBL | Assay Description Binding affinity to full length Trypanosoma cruzi Tulahuen C4 C-terminal His-tagged CYP51 expressed in Escherichia coli HMS174 (DE3) assessed as indu... | Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126778 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase 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 | |||||||||||
More data for this Ligand-Target Pair |