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-UHFFFAOYSA-N

Data  20 IC50  4 Kd

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50181473   

TargetSterol 14-alpha demethylase(Trypanosoma cruzi (strain CL Brener))
University of Nebraska Medical Center

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataKd:  18nMAssay Description:Binding affinity to full length Trypanosoma cruzi Tulahuen C4 C-terminal His-tagged CYP51 expressed in Escherichia coli HMS174 (DE3) assessed as indu...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/20/2021
Entry Details Article
PubMed
TargetCytochrome P450 11B2, mitochondrial(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 21nMAssay Description:Inhibition of CYP11B2 in human hepatocyte microsomes using deoxycorticosteroid substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 42nMAssay Description:Inhibition of CYP17 lyase in human hepatocyte microsomes using 17a-hydroxypregnenolone substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
TargetSterol 14-alpha demethylase(Trypanosoma cruzi (strain CL Brener))
University of Nebraska Medical Center

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 48nMAssay Description:Inhibition of recombinant Trypanosoma cruzi Tulahuen CYP51 expressed in Escherichia coli JM109 cell membranes assessed as inhibition of microbe growt...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/16/2020
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 50nMAssay Description:Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/23/2016
Entry Details Article
PubMed
TargetLanosterol 14a-demethylase(Neosartorya fumigata)
Swansea University

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataKd:  73nMAssay Description:Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme B expressed in Escherichia coli assessed as tight binding affin...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/23/2011
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 75nMAssay Description:Inhibition of CYP3A4 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
TargetLanosterol 14-alpha demethylase(Yeast)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataKd:  81nMAssay Description:Binding affinity to Candida albicans CYP51 by spectral titration methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2020
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 82nMAssay Description:Inhibition of human recombinant CYP3A4More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/30/2012
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 150nMAssay Description:Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/19/2021
Entry Details Article
PubMed
TargetCytochrome P450 11B1, mitochondrial(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 310nMAssay Description:Inhibition of CYP11B1 in human hepatocyte microsomes using deoxycortisol substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 350nMAssay Description:Inhibition of human recombinant CYP3A4More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/11/2010
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 672nMAssay Description:Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins b...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/21/2021
Entry Details Article
PubMed
TargetSterol 14-alpha demethylase(Trypanosoma cruzi (strain CL Brener))
University of Nebraska Medical Center

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 880nMAssay Description:Inhibition of recombinant Trypanosoma cruzi Tulahuen strain CYP51 expressed in Escherichia coli JM109More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 1.80E+3nMAssay Description:Inhibition of CYP17 hydroxylase in human hepatocyte microsomes using pregnenolone substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
TargetSterol 14-alpha demethylase cyp51A(Neosartorya fumigata (Aspergillus fumigatus))
Swansea University

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataKd:  2.69E+3nMAssay Description:Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme A expressed in Escherichia coliMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/23/2011
Entry Details Article
PubMed
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Human)
Federal University of Parana

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 6.00E+3nMAssay Description:Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S fo...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetCytochrome P450 2C9(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 7.20E+3nMAssay Description:Inhibition of CYP2C19 in human hepatocyte microsomes using omeprazole substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 8.10E+3nMAssay 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 ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
TargetAromatase(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 8.40E+3nMAssay Description:Inhibition of CYP19 in human hepatocyte microsomes using testosterone substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 1.09E+5nMAssay Description:Inhibition of CYP2C9 in human hepatocyte microsomes using diclofenac substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/6/2020
Entry Details Article
PubMed
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 1.33E+5nMAssay 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...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50181473(CHEMBL1397 | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazo...)
Affinity DataIC50: 1.33E+5nMAssay 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...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed