BDBM50527828 CHEMBL4438591

SMILES: [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccc(O)c(OC)c3)nc(nc12)C#Cc1cccnc1

InChI Key: InChIKey=KXXPXXBZSQVHKJ-LJWFOBJUSA-N

Data: 2 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 2 hits for monomerid = 50527828   

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))	BDBM50527828 (CHEMBL4438591) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccc(O)c(OC)c3)nc(nc12)C#Cc1cccnc1 |r| Show InChI InChI=1S/C27H26N6O4/c1-37-20-11-15(4-6-19(20)34)8-10-29-26-22-27(32-21(31-26)7-5-16-3-2-9-28-13-16)33(14-30-22)23-17-12-18(17)24(35)25(23)36/h2-4,6,9,11,13-14,17-18,23-25,34-36H,8,10,12H2,1H3,(H,29,31,32)/t17-,18+,23+,24+,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.70	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)	BDBM50527828 (CHEMBL4438591) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccc(O)c(OC)c3)nc(nc12)C#Cc1cccnc1 |r| Show InChI InChI=1S/C27H26N6O4/c1-37-20-11-15(4-6-19(20)34)8-10-29-26-22-27(32-21(31-26)7-5-16-3-2-9-28-13-16)33(14-30-22)23-17-12-18(17)24(35)25(23)36/h2-4,6,9,11,13-14,17-18,23-25,34-36H,8,10,12H2,1H3,(H,29,31,32)/t17-,18+,23+,24+,25-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	155	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