BDBM50030448 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN::CHEMBL269732::TACROLIMUS

SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC

InChI Key InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N

Data  4 KI  16 IC50  4 Kd  1 EC50

PDB links: 31 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50030448   

TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Homo sapiens (Human))
Guilford Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKi:  0.400nMAssay Description:Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activityMore data for this Ligand-Target Pair
TargetPeptidyl-prolyl cis-trans isomerase FKBP5(Homo sapiens (Human))
Max Planck Institute Of Psychiatry

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKi:  79nMAssay Description:Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKi:  2.66E+3nMAssay Description:Reversible competitive inhibition of human CYP3A4-mediated 1'-OH midazolam formation in human liver microsomes after 7.5 mins by nonlinear regression...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 3A5(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKi:  2.69E+3nMAssay Description:Reversible competitive inhibition of human CYP3A5-mediated 1'-OH midazolam formation in human liver microsomes after 7.5 mins by nonlinear regression...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  620nMAssay Description:Inhibition of human CYP3A4 expressed in supersomes assessed inhibition of 1'-OH midazolam formation by LC-MS methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 3A5(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  140nMAssay Description:Inhibition of human CYP3A5 expressed in supersomes assessed inhibition of 1'-OH midazolam formation preincubated with compound before substrate addit...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A5(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  630nMAssay Description:Inhibition of human CYP3A5 expressed in supersomes assessed inhibition of 1'-OH midazolam formation by LC-MS methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Homo sapiens (Human))
Guilford Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKd:  0.200nMAssay Description:The compound was evaluated for its affinity to the binding domain of immunophilin FK506 binding protein 12More data for this Ligand-Target Pair
TargetProtein phosphatase 3 catalytic subunit alpha(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKd:  20nMAssay Description:Binding affinity to protein phosphatase, calcineurin (CN) was determinedMore data for this Ligand-Target Pair
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Homo sapiens (Human))
Guilford Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKd:  0.200nMAssay Description:Binding affinity to FK506 binding protein 12 was determinedMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase mTOR(Homo sapiens (Human))
Novartis Institutes For Biomedical Research And Novartis Pharma Development

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  0.950nMAssay Description:Inhibitory activity against macrophilin (FKBP-12)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Homo sapiens (Human))
Guilford Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  1.00E+3nMAssay Description:Binding affinity towards recombinant FK506 binding protein 12 to determine the FKBP binding property of the compoundMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase mTOR(Homo sapiens (Human))
Novartis Institutes For Biomedical Research And Novartis Pharma Development

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  3.20nMAssay Description:The inhibitory activity by using FK506 binding protein 12 SPA binding assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Homo sapiens (Human))
Guilford Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  14nMAssay Description:Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assayMore data for this Ligand-Target Pair
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
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
TargetBile salt export pump(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  7.18E+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 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
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
TargetATP-binding cassette sub-family C member 2(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  4.03E+4nMAssay 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
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (Human))
Deutsches Krebsforschungszentrum

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  3.70E+3nMAssay Description:TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-expressing HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Homo sapiens (Human))
Guilford Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  3.83E+4nMAssay Description:Binding affinity to FKBP12 (unknown origin) expressed in HEK293 cells co-expressing FRB assessed as inhibition of rapamycin-induced FKBP12-FRB dimeri...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  120nMAssay Description:Inhibition of human CYP3A4 expressed in supersomes assessed inhibition of 1'-OH midazolam formation preincubated with compound before substrate addit...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
National Institutes Of Health Chemical Genomics Center

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataEC50:  5.00E+3nMAssay Description:Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assayMore 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
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  3.30E+3nMAssay Description:Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells mediated pheophorbide A efflux and measured after 90 mins by FACSflow cytometryMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Homo sapiens (Human))
Guilford Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataIC50:  2.30nMAssay Description:The compound was tested for binding affinity against human FK506 binding protein 12More data for this Ligand-Target Pair
TargetPeptidyl-prolyl cis-trans isomerase FKBP1B(Homo sapiens (Human))
Janssen Research And Development

Curated by ChEMBL
LigandPNGBDBM50030448(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Affinity DataKd:  0.400nMAssay Description:Binding affinity to FKBP12 (unknown origin) by NMR analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed