BindingDB PrimarySearch

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 14 IC50 4 Kd 1 EC50

PDB links: 31 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 50030448
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Guilford Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity				J Med Chem 41: 5119-43 (1999) Article DOI: 10.1021/jm980307x BindingDB Entry DOI: 10.7270/Q22B8ZP8
Guilford Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP5 (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Max Planck Institute of Psychiatry Curated by ChEMBL					Assay Description Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay				J Med Chem 59: 2410-22 (2016) BindingDB Entry DOI: 10.7270/Q2BZ67Z3
Max Planck Institute of Psychiatry Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oslo Curated by ChEMBL					Assay Description Reversible competitive inhibition of human CYP3A4-mediated 1'-OH midazolam formation in human liver microsomes after 7.5 mins by nonlinear regression...				Drug Metab Dispos 40: 655-61 (2012) Article DOI: 10.1124/dmd.111.043018 BindingDB Entry DOI: 10.7270/Q22Z1796
University of Oslo Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oslo Curated by ChEMBL					Assay Description Reversible competitive inhibition of human CYP3A5-mediated 1'-OH midazolam formation in human liver microsomes after 7.5 mins by nonlinear regression...				Drug Metab Dispos 40: 655-61 (2012) Article DOI: 10.1124/dmd.111.043018 BindingDB Entry DOI: 10.7270/Q22Z1796
University of Oslo Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
University of Oslo Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in supersomes assessed inhibition of 1'-OH midazolam formation by LC-MS method				Drug Metab Dispos 40: 655-61 (2012) Article DOI: 10.1124/dmd.111.043018 BindingDB Entry DOI: 10.7270/Q22Z1796
University of Oslo Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Oslo Curated by ChEMBL					Assay Description Inhibition of human CYP3A5 expressed in supersomes assessed inhibition of 1'-OH midazolam formation preincubated with compound before substrate addit...				Drug Metab Dispos 40: 655-61 (2012) Article DOI: 10.1124/dmd.111.043018 BindingDB Entry DOI: 10.7270/Q22Z1796
University of Oslo Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
University of Oslo Curated by ChEMBL					Assay Description Inhibition of human CYP3A5 expressed in supersomes assessed inhibition of 1'-OH midazolam formation by LC-MS method				Drug Metab Dispos 40: 655-61 (2012) Article DOI: 10.1124/dmd.111.043018 BindingDB Entry DOI: 10.7270/Q22Z1796
University of Oslo Curated by ChEMBL					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article	n/a	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was evaluated for its affinity to the binding domain of immunophilin FK506 binding protein 12				Bioorg Med Chem Lett 3: 1947-1950 (1993) Article DOI: 10.1016/S0960-894X(01)80992-6 BindingDB Entry DOI: 10.7270/Q2V40V3F
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
calcineurin (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to protein phosphatase, calcineurin (CN) was determined				Bioorg Med Chem Lett 5: 2341-2346 (1995) Article DOI: 10.1016/0960-894X(95)00404-H BindingDB Entry DOI: 10.7270/Q2JQ11HB
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article	n/a	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to FK506 binding protein 12 was determined				Bioorg Med Chem Lett 5: 2341-2346 (1995) Article DOI: 10.1016/0960-894X(95)00404-H BindingDB Entry DOI: 10.7270/Q2JQ11HB
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.950	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research and Novartis Pharma Development Curated by ChEMBL					Assay Description Inhibitory activity against macrophilin (FKBP-12)				J Med Chem 47: 4950-7 (2004) Article DOI: 10.1021/jm031101l BindingDB Entry DOI: 10.7270/Q21N81WK
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards recombinant FK506 binding protein 12 to determine the FKBP binding property of the compound				J Med Chem 24: 496-9 (1981) BindingDB Entry DOI: 10.7270/Q2K64JTV
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description The inhibitory activity by using FK506 binding protein 12 SPA binding assay				Bioorg Med Chem Lett 10: 1007-10 (2000) BindingDB Entry DOI: 10.7270/Q28K7BCP
Glaxo Wellcome Curated by ChEMBL					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Amplyx Pharmaceuticals Curated by ChEMBL					Assay Description Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay				Bioorg Med Chem Lett 27: 2465-2471 (2017) Article DOI: 10.1016/j.bmcl.2017.04.004 BindingDB Entry DOI: 10.7270/Q20G3N9G
Amplyx Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	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
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	7.18E+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
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	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
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	4.03E+4	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
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
University of Oslo Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in supersomes assessed inhibition of 1'-OH midazolam formation preincubated with compound before substrate addit...				Drug Metab Dispos 40: 655-61 (2012) Article DOI: 10.1124/dmd.111.043018 BindingDB Entry DOI: 10.7270/Q22Z1796
University of Oslo Curated by ChEMBL					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1) (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-expressing HEK293 cells				Naunyn Schmiedebergs Arch Pharmacol 368: 415-20 (2003) Article DOI: 10.1007/s00210-003-0814-4 BindingDB Entry DOI: 10.7270/Q2571FVJ
Deutsches Krebsforschungszentrum Curated by ChEMBL					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description The compound was tested for binding affinity against human FK506 binding protein 12				J Med Chem 42: 4456-61 (1999) BindingDB Entry DOI: 10.7270/Q24J0DBT
Abbott Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
FK506-binding protein 1B (Homo sapiens (Human))	BDBM50030448 (8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN \| CHEMBL269732 ...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Research and Development, LLC Curated by ChEMBL					Assay Description Binding affinity to FKBP12 (unknown origin) by NMR analysis				J Med Chem 57: 7819-37 (2014) Article DOI: 10.1021/jm500325k BindingDB Entry DOI: 10.7270/Q2JW8GH3
					More data for this Ligand-Target Pair