BDBM50364046 CHEMBL1950666

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12

InChI Key: InChIKey=XDBPGTOUWLQGCG-ZAEDXQPCSA-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 = 50364046   

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))	BDBM50364046 (CHEMBL1950666) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/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	40	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))	BDBM50364046 (CHEMBL1950666) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	320	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))	BDBM50364046 (CHEMBL1950666) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r| Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	350	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