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-UHFFFAOYSA-N

Data  5 KI  16 IC50  7 Kd  1 EC50

  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 29 hits for monomerid = 50030448   

TargetSerine/threonine-protein kinase mTOR(Human)
Novartis Institutes For Biomedical Research and Novartis Pharma Development

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataIC50: 0.950nMAssay Description:Inhibitory activity against macrophilin (FKBP-12)More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2012
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKd:  0.400nMAssay Description:Binding affinity to FKBP12 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/22/2024
Entry Details
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP4(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKd:  23nMAssay Description:Binding affinity to FKBP52 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/22/2024
Entry Details
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP5(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKd:  104nMAssay Description:Binding affinity to FKBP51 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/22/2024
Entry Details
PubMed
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Human)
Federal University of Parana

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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
In Depth
Date in BDB:
3/29/2022
Entry Details Article
PubMed
TargetSolute carrier organic anion transporter family member 1B1(Human)
Deutsches Krebsforschungszentrum

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
8/29/2020
Entry Details Article
PubMed
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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
In Depth
Date in BDB:
10/3/2019
Entry Details Article
PubMed
TargetSerine/threonine-protein kinase mTOR(Human)
Novartis Institutes For Biomedical Research and Novartis Pharma Development

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataIC50: 3.20nMAssay Description:The inhibitory activity by using FK506 binding protein 12 SPA binding assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/22/2013
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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
In Depth
Date in BDB:
11/30/2012
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataIC50: 2.30nMAssay Description:The compound was tested for binding affinity against human FK506 binding protein 12More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKd:  0.200nMAssay Description:Binding affinity to FK506 binding protein 12 was determinedMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/25/2012
Entry Details Article

LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKd:  20nMAssay Description:Binding affinity to protein phosphatase, calcineurin (CN) was determinedMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/25/2012
Entry Details Article

TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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
In Depth
Date in BDB:
8/17/2010
Entry Details Article

TargetCytochrome P450 3A5(Human)
University of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 3A5(Human)
University of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
University of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
University of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetNuclear receptor subfamily 1 group I member 2(Human)
National Institutes of Health Chemical Genomics Center

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
5/8/2016
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1B(Human)
Janssen Research and Development

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKd:  0.400nMAssay Description:Binding affinity to FKBP12 (unknown origin) by NMR analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/22/2016
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP1A(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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
In Depth
Date in BDB:
11/9/2012
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP5(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKi:  79nMAssay Description:Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/8/2017
Entry Details Article
PubMed
TargetPeptidyl-prolyl cis-trans isomerase FKBP5(Human)
University of Michigan

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
Affinity DataKi:  93nMAssay Description:Binding affinity to FKBP51 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/22/2024
Entry Details
PubMed
TargetCytochrome P450 3A4(Human)
University of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed
TargetCytochrome P450 3A5(Human)
University of Oslo

Curated by ChEMBL
LigandPNGBDBM50030448(CHEMBL269732 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN ...)
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 Depth
Date in BDB:
11/3/2016
Entry Details Article
PubMed