BDBM50364056 CHEMBL1950662

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12

InChI Key: InChIKey=SAEBJQAMGQRLES-IFKFFLRYSA-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 = 50364056   

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 (Homo sapiens (Human))	BDBM50364056 (CHEMBL1950662) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50364056 (CHEMBL1950662) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after ...				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50364056 (CHEMBL1950662) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair