BDBM50527844 CHEMBL4550711

SMILES: [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3cccc(C)c3)nc(nc12)C#Cc1ccc(Cl)s1

InChI Key: InChIKey=SBFAOBRHMFHNPX-RSVOXEIVSA-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 = 50527844   

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))	BDBM50527844 (CHEMBL4550711) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3cccc(C)c3)nc(nc12)C#Cc1ccc(Cl)s1 |r| Show InChI InChI=1S/C26H24ClN5O2S/c1-14-3-2-4-15(11-14)9-10-28-25-21-26(31-20(30-25)8-6-16-5-7-19(27)35-16)32(13-29-21)22-17-12-18(17)23(33)24(22)34/h2-5,7,11,13,17-18,22-24,33-34H,9-10,12H2,1H3,(H,28,30,31)/t17-,18+,22+,23+,24-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	106	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)	BDBM50527844 (CHEMBL4550711) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3cccc(C)c3)nc(nc12)C#Cc1ccc(Cl)s1 |r| Show InChI InChI=1S/C26H24ClN5O2S/c1-14-3-2-4-15(11-14)9-10-28-25-21-26(31-20(30-25)8-6-16-5-7-19(27)35-16)32(13-29-21)22-17-12-18(17)23(33)24(22)34/h2-5,7,11,13,17-18,22-24,33-34H,9-10,12H2,1H3,(H,28,30,31)/t17-,18+,22+,23+,24-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	675	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