BDBM50235052 CHEMBL4099688

SMILES: COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12

InChI Key: InChIKey=WIOZSWXTSYAXRC-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50235052   

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))	BDBM50235052 (CHEMBL4099688) Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)	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	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd. Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...				J Med Chem 60: 681-694 (2017) Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50235052 (CHEMBL4099688) Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)	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	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins				J Med Chem 60: 681-694 (2017) Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50235052 (CHEMBL4099688) Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt 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
Advinus Therapeutics Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes measured after 90 mins				J Med Chem 60: 681-694 (2017) Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50235052 (CHEMBL4099688) Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd. Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A1 receptor expressed in HEK293 cell membranes assessed as decrease in CPA/forskolin-induced cAMP level pretre...				J Med Chem 60: 681-694 (2017) Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50235052 (CHEMBL4099688) Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes measured after 90 mins				J Med Chem 60: 681-694 (2017) Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50235052 (CHEMBL4099688) Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)| Show InChI InChI=1S/C20H27N3O4S/c1-20(7-5-13(24)6-8-20)18(25)22-19-21-16-15(26-2)4-3-14(17(16)28-19)23-9-11-27-12-10-23/h3-4,13,24H,5-12H2,1-2H3,(H,21,22,25)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd. Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2B receptor expressed in HEK293 cell membranes assessed as decrease in NECA/forskolin-induced cAMP level pret...				J Med Chem 60: 681-694 (2017) Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74
					More data for this Ligand-Target Pair