BDBM50069982 CHEMBL3407778
SMILES: [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccco1)C(=O)NC
InChI Key: InChIKey=REGVNYFRZZOKQV-NQWXTVAOSA-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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Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50069982 (CHEMBL3407778) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 0.620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting | J Med Chem 57: 9901-14 (2014) Article DOI: 10.1021/jm501021n BindingDB Entry DOI: 10.7270/Q2S1846G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Mus musculus) | BDBM50069982 (CHEMBL3407778) | UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting | J Med Chem 57: 9901-14 (2014) Article DOI: 10.1021/jm501021n BindingDB Entry DOI: 10.7270/Q2S1846G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50069982 (CHEMBL3407778) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Inhibition of CYP2C19 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis | J Med Chem 57: 9901-14 (2014) Article DOI: 10.1021/jm501021n BindingDB Entry DOI: 10.7270/Q2S1846G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50069982 (CHEMBL3407778) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis | J Med Chem 57: 9901-14 (2014) Article DOI: 10.1021/jm501021n BindingDB Entry DOI: 10.7270/Q2S1846G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50069982 (CHEMBL3407778) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Inhibition of CYP3A4 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis | J Med Chem 57: 9901-14 (2014) Article DOI: 10.1021/jm501021n BindingDB Entry DOI: 10.7270/Q2S1846G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A2 (Homo sapiens (Human)) | BDBM50069982 (CHEMBL3407778) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Inhibition of CYP1A2 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis | J Med Chem 57: 9901-14 (2014) Article DOI: 10.1021/jm501021n BindingDB Entry DOI: 10.7270/Q2S1846G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50069982 (CHEMBL3407778) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis | J Med Chem 57: 9901-14 (2014) Article DOI: 10.1021/jm501021n BindingDB Entry DOI: 10.7270/Q2S1846G | |||||||||||
More data for this Ligand-Target Pair |