BDBM50420428 CHEMBL2089347

SMILES: O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1Cl

InChI Key: InChIKey=ABFQFLRHGIKUFY-BKVHWLPGSA-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 = 50420428   

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))	BDBM50420428 (CHEMBL2089347) Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1Cl |r| Show InChI InChI=1S/C27H24ClN5O2/c28-20-9-5-4-8-17(20)10-11-21-31-26(29-13-12-16-6-2-1-3-7-16)22-27(32-21)33(15-30-22)23-18-14-19(18)24(34)25(23)35/h1-9,15,18-19,23-25,34-35H,12-14H2,(H,29,31,32)/t18-,19+,23+,24+,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	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]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting				ACS Med Chem Lett 3: 596-601 (2012) Article DOI: 10.1021/ml300107e BindingDB Entry DOI: 10.7270/Q2HD7WXX
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50420428 (CHEMBL2089347) Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1Cl |r| Show InChI InChI=1S/C27H24ClN5O2/c28-20-9-5-4-8-17(20)10-11-21-31-26(29-13-12-16-6-2-1-3-7-16)22-27(32-21)33(15-30-22)23-18-14-19(18)24(34)25(23)35/h1-9,15,18-19,23-25,34-35H,12-14H2,(H,29,31,32)/t18-,19+,23+,24+,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	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)	BDBM50420428 (CHEMBL2089347) Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1Cl |r| Show InChI InChI=1S/C27H24ClN5O2/c28-20-9-5-4-8-17(20)10-11-21-31-26(29-13-12-16-6-2-1-3-7-16)22-27(32-21)33(15-30-22)23-18-14-19(18)24(34)25(23)35/h1-9,15,18-19,23-25,34-35H,12-14H2,(H,29,31,32)/t18-,19+,23+,24+,25-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	980	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