BindingDB PrimarySearch

BDBM50379107 CHEMBL2012686

SMILES: O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12

InChI Key: InChIKey=XJBGUZYJXHUHPS-HLXQIYJLSA-N

Data: 20 KI 3 IC50 3 EC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 50379107
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1				ACS Med Chem Lett 2: 626-631 (2011) Article DOI: 10.1021/ml200114q BindingDB Entry DOI: 10.7270/Q2MG7QGN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine A1 receptor (Mus musculus)	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.20	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]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	47.9	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 [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer				J Med Chem 55: 8075-90 (2012) Article DOI: 10.1021/jm300965a BindingDB Entry DOI: 10.7270/Q22V2H8D
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	47.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting				ACS Med Chem Lett 2: 626-631 (2011) Article DOI: 10.1021/ml200114q BindingDB Entry DOI: 10.7270/Q2MG7QGN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	48	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]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	48	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 [3H]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation cou...				J Med Chem 59: 11006-11026 (2016) Article DOI: 10.1021/acs.jmedchem.6b01183 BindingDB Entry DOI: 10.7270/Q2DN4709
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting				ACS Med Chem Lett 2: 626-631 (2011) Article DOI: 10.1021/ml200114q BindingDB Entry DOI: 10.7270/Q2MG7QGN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	470	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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter				J Med Chem 55: 8075-90 (2012) Article DOI: 10.1021/jm300965a BindingDB Entry DOI: 10.7270/Q22V2H8D
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	470	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]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after ...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	470	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 [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 m...				J Med Chem 59: 11006-11026 (2016) Article DOI: 10.1021/acs.jmedchem.6b01183 BindingDB Entry DOI: 10.7270/Q2DN4709
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	641	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 5HT2B (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	675	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 [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting met...				J Med Chem 59: 11006-11026 (2016) Article DOI: 10.1021/acs.jmedchem.6b01183 BindingDB Entry DOI: 10.7270/Q2DN4709
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Mus musculus)	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.06E+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 [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after ...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.85E+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 5HT2C (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.86E+3	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 [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta sci...				J Med Chem 59: 11006-11026 (2016) Article DOI: 10.1021/acs.jmedchem.6b01183 BindingDB Entry DOI: 10.7270/Q2DN4709
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.95E+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]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from human A2A adenosine receptor expressed in HEK293 cell m...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.95E+3	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 [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from recombinant human adenosine receptor A2A expressed i...				J Med Chem 59: 11006-11026 (2016) Article DOI: 10.1021/acs.jmedchem.6b01183 BindingDB Entry DOI: 10.7270/Q2DN4709
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.95E+3	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 [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer				J Med Chem 55: 8075-90 (2012) Article DOI: 10.1021/jm300965a BindingDB Entry DOI: 10.7270/Q22V2H8D
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation cou...				ACS Med Chem Lett 2: 626-631 (2011) Article DOI: 10.1021/ml200114q BindingDB Entry DOI: 10.7270/Q2MG7QGN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	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 [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta s...				J Med Chem 59: 11006-11026 (2016) Article DOI: 10.1021/acs.jmedchem.6b01183 BindingDB Entry DOI: 10.7270/Q2DN4709
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 using dextromethorphan as substrate				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 using midazolam as substrate				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.70	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Agonist activity at rat A1A adenosine receptor expressed in CHO-K1 cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 using tolbutamide as substrate				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.37E+3	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Agonist activity at human A3A adenosine receptor expressed in HEK cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
Medical College of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50379107 (CHEMBL2012686) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	40.7	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human recombinant adenosine receptor-1 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production prei...				ACS Med Chem Lett 2: 626-631 (2011) Article DOI: 10.1021/ml200114q BindingDB Entry DOI: 10.7270/Q2MG7QGN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair