BDBM50527835 CHEMBL4562690

SMILES: [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3cccc(F)c3)nc(nc12)C#Cc1ccccc1

InChI Key: InChIKey=MZFRRFIKWVFNDO-IRYUZJHDSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50527835   

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 A3 (Homo sapiens (Human))	BDBM50527835 (CHEMBL4562690) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3cccc(F)c3)nc(nc12)C#Cc1ccccc1 |r| Show InChI InChI=1S/C27H24FN5O2/c28-18-8-4-7-17(13-18)11-12-29-26-22-27(32-21(31-26)10-9-16-5-2-1-3-6-16)33(15-30-22)23-19-14-20(19)24(34)25(23)35/h1-8,13,15,19-20,23-25,34-35H,11-12,14H2,(H,29,31,32)/t19-,20+,23+,24+,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	36	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)	BDBM50527835 (CHEMBL4562690) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3cccc(F)c3)nc(nc12)C#Cc1ccccc1 |r| Show InChI InChI=1S/C27H24FN5O2/c28-18-8-4-7-17(13-18)11-12-29-26-22-27(32-21(31-26)10-9-16-5-2-1-3-6-16)33(15-30-22)23-19-14-20(19)24(34)25(23)35/h1-8,13,15,19-20,23-25,34-35H,11-12,14H2,(H,29,31,32)/t19-,20+,23+,24+,25-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	264	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 receptor A1 (Homo sapiens (Human))	BDBM50527835 (CHEMBL4562690) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3cccc(F)c3)nc(nc12)C#Cc1ccccc1 |r| Show InChI InChI=1S/C27H24FN5O2/c28-18-8-4-7-17(13-18)11-12-29-26-22-27(32-21(31-26)10-9-16-5-2-1-3-6-16)33(15-30-22)23-19-14-20(19)24(34)25(23)35/h1-8,13,15,19-20,23-25,34-35H,11-12,14H2,(H,29,31,32)/t19-,20+,23+,24+,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.68E+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]R-PIA from recombinant human 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