BDBM50366766 CHEMBL611562

SMILES: CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12

InChI Key: InChIKey=ZRVXKIGWMZOKNP-UHFFFAOYSA-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 = 50366766   

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))	BDBM50366766 (CHEMBL611562) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12 Show InChI InChI=1S/C28H38N10O7/c1-2-29-27(41)24-22(39)23(40)28(44-24)37-16-34-21-25(32-15-33-26(21)37)31-14-10-8-6-4-3-5-7-9-13-30-17-11-12-18(38(42)43)20-19(17)35-45-36-20/h11-12,15-16,22-24,28,30,39-40H,2-10,13-14H2,1H3,(H,29,41)(H,31,32,33)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem Lett 11: 3023-6 (2001) BindingDB Entry DOI: 10.7270/Q2RJ4K0H
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50366766 (CHEMBL611562) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12 Show InChI InChI=1S/C28H38N10O7/c1-2-29-27(41)24-22(39)23(40)28(44-24)37-16-34-21-25(32-15-33-26(21)37)31-14-10-8-6-4-3-5-7-9-13-30-17-11-12-18(38(42)43)20-19(17)35-45-36-20/h11-12,15-16,22-24,28,30,39-40H,2-10,13-14H2,1H3,(H,29,41)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum				Bioorg Med Chem Lett 11: 3023-6 (2001) BindingDB Entry DOI: 10.7270/Q2RJ4K0H
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50366766 (CHEMBL611562) Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12 Show InChI InChI=1S/C28H38N10O7/c1-2-29-27(41)24-22(39)23(40)28(44-24)37-16-34-21-25(32-15-33-26(21)37)31-14-10-8-6-4-3-5-7-9-13-30-17-11-12-18(38(42)43)20-19(17)35-45-36-20/h11-12,15-16,22-24,28,30,39-40H,2-10,13-14H2,1H3,(H,29,41)(H,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Affinity for Adenosine A1 receptor by displacement of [3H]DPCPX from human cerebral cortex				Bioorg Med Chem Lett 11: 3023-6 (2001) BindingDB Entry DOI: 10.7270/Q2RJ4K0H
					More data for this Ligand-Target Pair