BDBM50179032 1-(3-chlorophenyl)-3-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl)-2-(3-hydroxy-3-phenylprop-1-ynyl)-9H-purin-6-yl)urea::CHEMBL206116

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3cccc(Cl)c3)nc(nc12)C#CC(O)c1ccccc1

InChI Key: InChIKey=UUCNGRBVWRGMEH-NYOCXEDJSA-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 = 50179032   

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 A2a and A3 (Rattus norvegicus)	BDBM50179032 (1-(3-chlorophenyl)-3-(9-((2R,3R,4S,5S)-5-(ethylcar...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3cccc(Cl)c3)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C28H26ClN7O6/c1-2-30-26(40)23-21(38)22(39)27(42-23)36-14-31-20-24(35-28(41)32-17-10-6-9-16(29)13-17)33-19(34-25(20)36)12-11-18(37)15-7-4-3-5-8-15/h3-10,13-14,18,21-23,27,37-39H,2H2,1H3,(H,30,40)(H2,32,33,34,35,41)/t18?,21-,22+,23-,27+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	696	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Ferrara Curated by ChEMBL					Assay Description Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.				J Med Chem 41: 3174-85 (1998) Article DOI: 10.1021/jm980147p BindingDB Entry DOI: 10.7270/Q2765G10
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50179032 (1-(3-chlorophenyl)-3-(9-((2R,3R,4S,5S)-5-(ethylcar...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3cccc(Cl)c3)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C28H26ClN7O6/c1-2-30-26(40)23-21(38)22(39)27(42-23)36-14-31-20-24(35-28(41)32-17-10-6-9-16(29)13-17)33-19(34-25(20)36)12-11-18(37)15-7-4-3-5-8-15/h3-10,13-14,18,21-23,27,37-39H,2H2,1H3,(H,30,40)(H2,32,33,34,35,41)/t18?,21-,22+,23-,27+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	696	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vigo University Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 1291-6 (2006) Article DOI: 10.1016/j.bmcl.2005.11.063 BindingDB Entry DOI: 10.7270/Q2959H4J
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50179032 (1-(3-chlorophenyl)-3-(9-((2R,3R,4S,5S)-5-(ethylcar...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3cccc(Cl)c3)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C28H26ClN7O6/c1-2-30-26(40)23-21(38)22(39)27(42-23)36-14-31-20-24(35-28(41)32-17-10-6-9-16(29)13-17)33-19(34-25(20)36)12-11-18(37)15-7-4-3-5-8-15/h3-10,13-14,18,21-23,27,37-39H,2H2,1H3,(H,30,40)(H2,32,33,34,35,41)/t18?,21-,22+,23-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	814	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Ferrara Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.				J Med Chem 41: 3174-85 (1998) Article DOI: 10.1021/jm980147p BindingDB Entry DOI: 10.7270/Q2765G10
					More data for this Ligand-Target Pair