BDBM50310823 CHEMBL1078442::bergamottin
SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1c2ccoc2cc2oc(=O)ccc12
InChI Key: InChIKey=DBMJZOMNXBSRED-OQLLNIDSSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Beta-secretase 1 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kinki University Curated by ChEMBL | Assay Description Inhibition of recombinant human BACE1 assessed as dissociation constant of enzyme-substrate-inhibitor complex using Rh-EVNLDAEFK as substrate by Dixo... | Bioorg Med Chem 20: 784-8 (2012) Article DOI: 10.1016/j.bmc.2011.12.002 BindingDB Entry DOI: 10.7270/Q2F47PKK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2B1 (Rattus norvegicus) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB UniProtKB/SwissProt DrugBank GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | PubMed | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd. Curated by ChEMBL | Assay Description Mechanism based inhibition of rat cytochrome P450 2B1 | Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2B4 (Oryctolagus cuniculus) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | PubMed | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd. Curated by ChEMBL | Assay Description Mechanism based inhibition of rabbit cytochrome P450 2B4 | Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2B6 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | PubMed | 5.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd. Curated by ChEMBL | Assay Description Mechanism based inhibition of human cytochrome P450 2B6 | Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | PubMed | 7.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd. Curated by ChEMBL | Assay Description Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation and erythromycin N-demethylation | Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | PubMed | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd. Curated by ChEMBL | Assay Description Mechanism based inhibition of human cytochrome P450 3A5 | Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 3.48E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kinki University Curated by ChEMBL | Assay Description Inhibition of recombinant human BACE1 assessed as dissociation constant of enzyme-inhibitor complex using Rh-EVNLDAEFK as substrate by Dixon and Corn... | Bioorg Med Chem 20: 784-8 (2012) Article DOI: 10.1016/j.bmc.2011.12.002 BindingDB Entry DOI: 10.7270/Q2F47PKK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2E1 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | PubMed | 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd. Curated by ChEMBL | Assay Description Mechanism based inhibition of human cytochrome P450 2E1 | Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1B1 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 5.87E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval, Curated by ChEMBL | Assay Description Competitive inhibition of CYP1B1 (unknown origin) expressed in yeast microsomes using (-)benzo[a]pyrene-7R-trans-7,8-dihyrodiol (B[a]P-7,8-diol) as s... | Eur J Med Chem 135: 296-306 (2017) Article DOI: 10.1016/j.ejmech.2017.04.042 BindingDB Entry DOI: 10.7270/Q26Q20QW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 2.42E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sao Paulo State Curated by ChEMBL | Assay Description Inhibition of CYP3A4 after 30 mins by fluorescence microplate reader assay | J Nat Prod 72: 1702-4 (2009) Article DOI: 10.1021/np900266m BindingDB Entry DOI: 10.7270/Q2NG4QRD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50310823 (CHEMBL1078442 | bergamottin) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.22E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kinki University Curated by ChEMBL | Assay Description Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 mins by fluorescence quenching assay | Bioorg Med Chem 20: 784-8 (2012) Article DOI: 10.1016/j.bmc.2011.12.002 BindingDB Entry DOI: 10.7270/Q2F47PKK | |||||||||||
More data for this Ligand-Target Pair |