BindingDB BDBM151585 US11739089, Compound Ketoconazole::US8987315, Ketoconazole::US9180183, Ketoconazole::US9271963, Ketoconazole::US9394290, KTZ (ketoconazole)::US9963439, Ketoconazole

BDBM151585 US11739089, Compound Ketoconazole::US8987315, Ketoconazole::US9180183, Ketoconazole::US9271963, Ketoconazole::US9394290, KTZ (ketoconazole)::US9963439, Ketoconazole

SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1

InChI Key InChIKey=XMAYWYJOQHXEEK-UHFFFAOYSA-N

Data 2 KI 49 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 151585

Cytochrome P450 3A4(Homo sapiens (Human))
Tel Aviv University

Curated by ChEMBL

BDBM151585(US11739089, Compound Ketoconazole | US8987315, Ket...)

IC50: 183nMAssay 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

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

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Details Article PubMed DrugBank
PDB

3D Structure (crystal)

Filter my 51 hits

Targets 18▿
- Cytochrome P450 3A4 21
- Bile salt export pump 4
- Cytochrome P450 11B1, mitochondrial 3
- Cytochrome P450 11B2, mitochondrial 3
- Steroid 17-alpha-hydroxylase/17,20 lyase 3
- 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 2
- Cytochrome P450 2C9 2
- Cytochrome P450 3A5 2
- ATP-dependent translocase ABCB1 2
- ATP-binding cassette sub-family C member 3 1
- Solute carrier family 22 member 1 1
- ATP-binding cassette sub-family C member 4 1
- Cytochrome P450 26B1 1
- ATP-binding cassette sub-family C member 2 1
- Cytochrome P450 2C19 1
- 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 1
- Cytochrome P450 26A1 1
- Cytochrome P450 2C8 1
Publications 27▿
- US Patent US9271963 (2016) 5
- US Patent US9963439 (2018) 5
- US Patent US8987315 (2015) 4
- Toxicol Sci 136: 216-41 (2013) 4
- US Patent US9180183 (2015) 2
- Bioorg Med Chem Lett 26: 5825-5829 (2016) 2
- US Patent US9688624 (2017) 2
- J Pharmacol Exp Ther 303: 323-32 (2002) 2
- Bioorg Med Chem 25: 5629-5636 (2017) 2
- US Patent US9394290 (2016) 2
- Bioorg Med Chem 26: 2996-3005 (2018) 2
- US Patent US9173935 (2015) 2
- ACS Med Chem Lett 8: 321-326 (2017) 2
- J Med Chem 61: 224-250 (2018) 2
- Eur J Med Chem 179: 779-790 (2019) 1
- Bioorg Med Chem 26: 2573-2585 (2018) 1
- J Med Chem 57: 204-22 (2014) 1
- Drug Metab Dispos 40: 2332-41 (2012) 1
- Toxicol Sci 118: 485-500 (2010) 1
- Bioorg Med Chem 25: 4076-4087 (2017) 1
- J Med Chem 61: 834-864 (2018) 1
- J Med Chem 60: 2685-2696 (2017) 1
- Bioorg Med Chem Lett 27: 2443-2449 (2017) 1
- Eur J Med Chem 137: 96-107 (2017) 1
- Bioorg Med Chem 22: 5847-59 (2014) 1
- Hepatology 60: 1015-22 (2014) 1
- US Patent US11739089 (2023) 1
Institutions 24▿
- Amgen 5
- University of Washington Through Its Center For Commercialization 5
- Universitat Des Saarlandes 5
- Innocrin Pharmaceuticals 4
- Telormedix 4
- Cardiff University 3
- NMMLSC 2
- St. Jude Children'S Research Hospital 2
- Universitaet Des Saarlandes Campus Saarbruecken 2
- East China University of Science and Technology 2
- Temple University School Of Pharmacy 2
- University Of Liverpool 2
- Global Blood Therapeutics 2
- Shenyang Pharmaceutical University 1
- Athenex 1
- Astrazeneca 1
- University of Waterloo 1
- Pfizer 1
- Laval University 1
- Tel Aviv University 1
- St. John'S University 1
- University Of California 1
- Jagiellonian University Medical College 1
- Universit£ 1
Affinity: 12 to 1.3E+5 nM▿
- Ki 2
- IC50 49
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1