BDBM50026816 CHEMBL3335523

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12

InChI Key: InChIKey=FDVZSKDDSYLYNX-YRIIQKNPSA-N

Data: 3 KI  4 Kd  1 EC50

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 8 hits for monomerid = 50026816   

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))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/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	23	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)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	207	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]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	500	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]R-PIA from human adenosine A1 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/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	n/a	n/a	n/a	3.20	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]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/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	n/a	n/a	n/a	2.20	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]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/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	n/a	n/a	n/a	5	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]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1	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]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from human adenosine A2a receptor K150A muta...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/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	n/a	n/a	n/a	n/a	5.90	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2a receptor expressed in CHO cells assessed as stimulation of cAMP formation after 24 hrs				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair