BDBM50496136 CHEMBL3121722

SMILES: Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCC2CCNCC2)cc1

InChI Key: InChIKey=ZHRIQRKXGCFORG-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50496136   

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))	BDBM50496136 (CHEMBL3121722) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCC2CCNCC2)cc1 Show InChI InChI=1S/C20H25N5O3/c1-24-18-16(19(26)25(2)20(24)27)22-17(23-18)14-3-5-15(6-4-14)28-12-9-13-7-10-21-11-8-13/h3-6,13,21H,7-12H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis				Eur J Med Chem 75: 327-35 (2014) Article DOI: 10.1016/j.ejmech.2014.01.045 BindingDB Entry DOI: 10.7270/Q20R9SC2
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50496136 (CHEMBL3121722) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCC2CCNCC2)cc1 Show InChI InChI=1S/C20H25N5O3/c1-24-18-16(19(26)25(2)20(24)27)22-17(23-18)14-3-5-15(6-4-14)28-12-9-13-7-10-21-11-8-13/h3-6,13,21H,7-12H2,1-2H3,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis				Eur J Med Chem 75: 327-35 (2014) Article DOI: 10.1016/j.ejmech.2014.01.045 BindingDB Entry DOI: 10.7270/Q20R9SC2
					More data for this Ligand-Target Pair
Adenosine receptors; A2a & A2b (Homo sapiens (Human))	BDBM50496136 (CHEMBL3121722) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCC2CCNCC2)cc1 Show InChI InChI=1S/C20H25N5O3/c1-24-18-16(19(26)25(2)20(24)27)22-17(23-18)14-3-5-15(6-4-14)28-12-9-13-7-10-21-11-8-13/h3-6,13,21H,7-12H2,1-2H3,(H,22,23)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cycla...				Eur J Med Chem 75: 327-35 (2014) Article DOI: 10.1016/j.ejmech.2014.01.045 BindingDB Entry DOI: 10.7270/Q20R9SC2
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496136 (CHEMBL3121722) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCC2CCNCC2)cc1 Show InChI InChI=1S/C20H25N5O3/c1-24-18-16(19(26)25(2)20(24)27)22-17(23-18)14-3-5-15(6-4-14)28-12-9-13-7-10-21-11-8-13/h3-6,13,21H,7-12H2,1-2H3,(H,22,23)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis				Eur J Med Chem 75: 327-35 (2014) Article DOI: 10.1016/j.ejmech.2014.01.045 BindingDB Entry DOI: 10.7270/Q20R9SC2
					More data for this Ligand-Target Pair