BDBM50527831 CHEMBL4571380
SMILES: [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccc(O)c(OC)c3)nc(nc12)C#Cc1ccccc1
InChI Key: InChIKey=VNPDINLPSRFSFN-OMUDAWCKSA-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)) | BDBM50527831 (CHEMBL4571380) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation countin... | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Mus musculus) | BDBM50527831 (CHEMBL4571380) | UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation countin... | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine A1 receptor (Mus musculus) | BDBM50527831 (CHEMBL4571380) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Displacement of [3H]R-PIA from recombinant mouse A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting meth... | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sigma intracellular receptor 2 (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 1.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) measured after 90 mins by microbeta counting analysis | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Translocator protein (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 2.22E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Inhibition of TSPO (unknown origin) | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 3.57E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) measured after 90 mins by microbeta counting analysis | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 2.89E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Inhibition of CYP1A2 (unknown origin) | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | n/a | 158 | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Partial agonist activity at recombinant human A3AR expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation measure... | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 2.23E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Inhibition of CYP2C19 (unknown origin) | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50527831 (CHEMBL4571380) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 1.44E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Medical College of Wisconsin Curated by ChEMBL | Assay Description Inhibition of CYP2C9 (unknown origin) using tolbutamide as substrate | J Med Chem 63: 4334-4348 (2020) Article DOI: 10.1021/acs.jmedchem.0c00235 | |||||||||||
More data for this Ligand-Target Pair |