BDBM50385949 CHEMBL2042305

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12

InChI Key: InChIKey=LPUCXUCWIQBLNE-KCIBBDPESA-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 = 50385949   

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))	BDBM50385949 (CHEMBL2042305) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12 |r| Show InChI InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/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	1.17E+3	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))	BDBM50385949 (CHEMBL2042305) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12 |r| Show InChI InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/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	66	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))	BDBM50385949 (CHEMBL2042305) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12 |r| Show InChI InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	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))	BDBM50385949 (CHEMBL2042305) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12 |r| Show InChI InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/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	1.01E+3	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