BDBM50385955 CHEMBL2042311

SMILES: CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12

InChI Key: InChIKey=UXWYTBDXANDLMB-CMCWBKRRSA-N

Data: 2 IC50  2 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 4 hits for monomerid = 50385955   

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 A2b (Homo sapiens (Human))	BDBM50385955 (CHEMBL2042311) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12 |r| Show InChI InChI=1S/C25H25FN6O4/c1-27-23(35)20-18(33)19(34)24(36-20)32-13-29-17-21(30-25(26)31-22(17)32)28-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24,33-34H,12H2,1H3,(H,27,35)(H,28,30,31)/t18-,19+,20-,24+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins				J Med Chem 55: 3521-34 (2012) Article DOI: 10.1021/jm300206u BindingDB Entry DOI: 10.7270/Q2FT8N35
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50385955 (CHEMBL2042311) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12 |r| Show InChI InChI=1S/C25H25FN6O4/c1-27-23(35)20-18(33)19(34)24(36-20)32-13-29-17-21(30-25(26)31-22(17)32)28-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24,33-34H,12H2,1H3,(H,27,35)(H,28,30,31)/t18-,19+,20-,24+/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	2.02	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins				J Med Chem 55: 3521-34 (2012) Article DOI: 10.1021/jm300206u BindingDB Entry DOI: 10.7270/Q2FT8N35
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50385955 (CHEMBL2042311) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12 |r| Show InChI InChI=1S/C25H25FN6O4/c1-27-23(35)20-18(33)19(34)24(36-20)32-13-29-17-21(30-25(26)31-22(17)32)28-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24,33-34H,12H2,1H3,(H,27,35)(H,28,30,31)/t18-,19+,20-,24+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.04	n/a	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation				J Med Chem 55: 3521-34 (2012) Article DOI: 10.1021/jm300206u BindingDB Entry DOI: 10.7270/Q2FT8N35
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50385955 (CHEMBL2042311) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12 |r| Show InChI InChI=1S/C25H25FN6O4/c1-27-23(35)20-18(33)19(34)24(36-20)32-13-29-17-21(30-25(26)31-22(17)32)28-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24,33-34H,12H2,1H3,(H,27,35)(H,28,30,31)/t18-,19+,20-,24+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	122	n/a	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation				J Med Chem 55: 3521-34 (2012) Article DOI: 10.1021/jm300206u BindingDB Entry DOI: 10.7270/Q2FT8N35
					More data for this Ligand-Target Pair