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  20 IC50  4 Kd

PDB links: 7 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50181473   

TargetCytochrome P450 3A4(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (Human))
Federal University Of Parana

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails PubMed
TargetSterol 14-alpha demethylase cyp51A(Neosartorya fumigata (strain ATCC MYA-4609 / Af293...)
Swansea University

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetLanosterol 14a-demethylase(Neosartorya fumigata)
Swansea University

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
Affinity DataIC50:  82nMAssay Description:Inhibition of human recombinant CYP3A4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetCytochrome P450 11B1, mitochondrial(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetSteroid 17-alpha-hydroxylase/17,20 lyase(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetAromatase(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetLanosterol 14-alpha demethylase(Candida albicans (strain SC5314 / ATCC MYA-2876) (...)
Vanderbilt University School Of Medicine

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
Affinity DataKd:  81nMAssay Description:Binding affinity to Candida albicans CYP51 by spectral titration methodMore data for this Ligand-Target Pair
TargetSterol 14-alpha demethylase(Trypanosoma cruzi)
Instituto Oswaldo Cruz

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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
TargetCytochrome P450 3A4(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
Affinity DataIC50:  150nMAssay Description:Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSterol 14-alpha demethylase(Trypanosoma cruzi)
Instituto Oswaldo Cruz

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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
TargetCytochrome P450 3A4(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
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 DepthDetails ArticlePubMed
TargetSterol 14-alpha demethylase(Trypanosoma cruzi)
Instituto Oswaldo Cruz

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
Affinity DataIC50:  880nMAssay Description:Inhibition of recombinant Trypanosoma cruzi Tulahuen strain CYP51 expressed in Escherichia coli JM109More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Viamet Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50181473(4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...)
Affinity DataIC50:  350nMAssay Description:Inhibition of human recombinant CYP3A4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed