BindingDB BDBM31768 CHEMBL295698::Ketoconazole::Nizoral::Panfungol

BDBM31768 CHEMBL295698::Ketoconazole::Nizoral::Panfungol

SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1

InChI Key InChIKey=XMAYWYJOQHXEEK-ZEQKJWHPSA-N

Data 15 KI 133 IC50 6 Kd

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 31768

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 1.26E+3nMAssay Description:Inhibition of progesterone 6-beta-hydroxylase in rat hepatic microsomesMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 280nMAssay Description:Inhibition of recombinant CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrateMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 50nMAssay Description:Inhibition of human CYP3A4More data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 2.50E+3nMAssay Description:Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assayMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 200nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes preincubated for 10 mins by fluorescence assayMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 140nMAssay Description:Inhibition of human recombinant CYP3A4 assessed as effect on conversion of beetle D-luciferin derivative into D-luciferin by firefly luciferase based...More data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 140nMAssay Description:Inhibition of human recombinant CYP3A4 assessed as remaining enzyme activity by measuring conversion of luciferin-PPXE into D-luciferin by luminescen...More data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: <62nMAssay Description:Inhibition of CYP3A4 in human liver microsomeMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 60nMAssay Description:Inhibition of CYP3A4 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate additionMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 140nMAssay Description:Inhibition of human recombinant CYP3A4 assessed as conversion of luciferin-PPXE to D-luciferin by luminescence Glo assayMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 146nMAssay Description:Inhibition of human Cyp3A4 using testosterone as substrate by LC-MS/MS analysisMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 786nMAssay Description:Inhibition of Corticoid 11-beta-hydroxylase cytochrome P450More data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Cytochrome P450 3A4(Homo sapiens (Human))
Syntex Research

Curated by ChEMBL

BDBM31768(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)

IC50: 27nMAssay Description:Inhibition of CYP3A4M in human liver microsomes using midazolam as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysisMore data for this Ligand-Target Pair

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

Purchase ChEBI
CHEMBL MMDB PC cid PC sid PDB Patents Similars

Details Article PubMed PDB

3D Structure (crystal)

Filter my 154 hits

Targets 31▿
- Steroid 17-alpha-hydroxylase/17,20 lyase 51
- Aromatase 15
- Cytochrome P450 3A4 13
- 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 11
- Lanosterol 14-alpha demethylase 9
- ATP-dependent translocase ABCB1 8
- Cytochrome P450 11B1, mitochondrial 6
- Cytochrome P450 11B2, mitochondrial 5
- Gonadotropin-releasing hormone receptor 4
- 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 4
- Steroid 21-hydroxylase 3
- Cytochrome P450 2A2 2
- Cytochrome P450 2C11 2
- Indoleamine 2,3-dioxygenase 1 2
- Cholesterol side-chain cleavage enzyme, mitochondrial 2
- Cytochrome P450 7A1 2
- Beta-lactamase 1
- Polyunsaturated fatty acid 5-lipoxygenase 1
- UDP-glucuronosyltransferase 1-6 1
- Malate dehydrogenase, cytoplasmic 1
- UDP-glucuronosyltransferase 1A1 1
- UDP-glucuronosyltransferase 1A4 1
- UDP-glucuronosyltransferase 2B7 1
- UDP-glucuronosyltransferase 2B10 1
- Potassium voltage-gated channel subfamily H member 2 1
- Heme oxygenase 2 1
- Heme oxygenase 1 1
- Phospholipase A2, major isoenzyme 1
- Sodium/bile acid cotransporter 1
- Chymotrypsinogen A 1
- Prostaglandin G/H synthase 1/2 1
- ...
Publications 50▿
- J Med Chem 35: 2818-25 (1992) 18
- Bioorg Med Chem Lett 26: 5825-5829 (2016) 5
- J Enzyme Inhib Med Chem 26: 386-93 (2011) 5
- Eur J Med Chem 87: 39-51 (2014) 4
- J Med Chem 38: 4191-7 (1995) 4
- J Med Chem 57: 7702-15 (2014) 4
- J Med Chem 53: 5049-53 (2010) 4
- J Med Chem 32: 2036-8 (1989) 4
- J Med Chem 46: 4477-86 (2003) 3
- J Med Chem 43: 4266-77 (2000) 3
- Bioorg Med Chem 18: 4939-46 (2010) 3
- J Med Chem 36: 2235-7 (1993) 3
- J Med Chem 41: 902-12 (1998) 3
- J Med Chem 35: 3148-55 (1992) 3
- J Med Chem 39: 3319-23 (1996) 3
- J Med Chem 46: 1716-25 (2003) 3
- ACS Med Chem Lett 2: 559-564 (2011) 2
- Bioorg Med Chem Lett 16: 4011-5 (2006) 2
- J Med Chem 43: 4437-45 (2000) 2
- Bioorg Med Chem Lett 22: 718-22 (2011) 2
- Eur J Med Chem 45: 4427-34 (2010) 2
- Bioorg Med Chem Lett 25: 297-301 (2014) 2
- Bioorg Med Chem Lett 16: 4752-6 (2006) 2
- J Med Chem 40: 3297-304 (1997) 2
- J Pharmacol Exp Ther 319: 277-84 (2006) 2
- Mol Pharmacol 61: 964-73 (2002) 2
- J Med Chem 45: 5671-86 (2002) 2
- Drug Metab Dispos 35: 493-500 (2007) 2
- Bioorg Med Chem Lett 19: 4698-701 (2009) 2
- J Med Chem 39: 4335-9 (1996) 2
- J Med Chem 58: 2077-87 (2015) 2
- J Med Chem 38: 2463-71 (1995) 2
- ACS Med Chem Lett 2: 2-6 (2011) 2
- J Med Chem 33: 2452-5 (1990) 2
- Eur J Med Chem 84: 284-301 (2014) 2
- Bioorg Med Chem Lett 20: 5345-8 (2010) 2
- J Med Chem 57: 5011-22 (2014) 2
- ACS Med Chem Lett 5: 999-1004 (2014) 1
- Bioorg Med Chem 16: 8466-70 (2008) 1
- Bioorg Med Chem 16: 1992-2010 (2008) 1
- J Med Chem 48: 2972-84 (2005) 1
- J Med Chem 57: 4640-60 (2014) 1
- J Med Chem 54: 2307-19 (2011) 1
- J Pharmacol Exp Ther 291: 1204-9 (1999) 1
- J Med Chem 54: 534-47 (2011) 1
- J Nat Prod 70: 353-60 (2007) 1
- Bioorg Med Chem Lett 20: 3050-64 (2010) 1
- Bioorg Med Chem 20: 2603-13 (2012) 1
- Bioorg Med Chem Lett 18: 267-73 (2008) 1
- Eur J Med Chem 103: 210-22 (2015) 1
- ...
Institutions 34▿
- Syntex Research 18
- Cardiff University 13
- University Of Maryland 10
- Saarland University 8
- Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences 5
- University Of The Saarland 5
- Temple University School Of Pharmacy 5
- Abbott Laboratories 4
- TBA 4
- Kingston University 4
- Institute Of Cancer Research 4
- University Of The West Of Scotland 4
- Crc Laboratory 4
- Syntex Discovery Research 3
- F. Hoffmann-La Roche 3
- Northwestern University 3
- Dupont Pharmaceuticals 3
- Cancer Research Campaign Centre For Cancer Therapeutics 3
- Swiss Institute Of Bioinformatics 2
- Act 2
- Eli Lilly 2
- Saarland University And Helmholtz Institute For Pharmaceutical Research Saarland (Hips) 2
- Mcmaster University 2
- Bulgarian Academy Of Sciences 2
- University Of Waterloo 2
- Queen'S University 2
- Korea University 1
- University Of Lille 1
- Vanderbilt University School Of Medicine 1
- Northern Kentucky University 1
- Johns Hopkins University 1
- King'S College London 1
- Korea University Of Science And Technology (Ust) 1
- University Of Bonn 1
- ...
Affinity: 25 to 1.0E+6 nM▿
- Ki 15
- IC50 133
- Kd 6
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1