BDBM50531422 CHEMBL4522981
SMILES: CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O
InChI Key: InChIKey=NTYVAKNEYLJAPT-UHFFFAOYSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins by radioligand displacement assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptors; A2a & A2b (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant human A2B adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 820 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant human A2A adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine A1 receptor (Mus musculus) | BDBM50531422![]() (CHEMBL4522981) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >6.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant mouse A1 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine A2a receptor (Mus musculus) | BDBM50531422![]() (CHEMBL4522981) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant mouse A2A adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition measured after 10... | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >6.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant human A3 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Mus musculus) | BDBM50531422![]() (CHEMBL4522981) | UniProtKB/SwissProt GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >6.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant mouse A3 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a and A3 (Rattus norvegicus (rat)) | BDBM50531422![]() (CHEMBL4522981) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant rat A2A adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine A2b receptor (Mus musculus) | BDBM50531422![]() (CHEMBL4522981) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant mouse A2B adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor (Rattus norvegicus) | BDBM50531422![]() (CHEMBL4522981) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant rat A2B adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C8 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A2 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptors; A2a & A2b (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50531422![]() (CHEMBL4522981) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet ![]() | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer Pharmaceuticals Curated by ChEMBL | Assay Description Antagonist activity at recombinant human A1 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay | Eur J Med Chem 163: 763-778 (2019) Article DOI: 10.1016/j.ejmech.2018.11.045 | |||||||||||
More data for this Ligand-Target Pair |