BDBM50117134 CHEMBL3613126

SMILES: COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)N2CCOCC2)c1C#N

InChI Key: InChIKey=FFFYRUMZWXFMNZ-UHFFFAOYSA-N

Data: 1 KI  1 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 2 hits for monomerid = 50117134   

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 A1 (Homo sapiens (Human))	BDBM50117134 (CHEMBL3613126) Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)N2CCOCC2)c1C#N Show InChI InChI=1S/C22H20N6O2S2/c1-29-16-4-2-14(3-5-16)19-17(10-23)20(25)27-21(18(19)11-24)31-12-15-13-32-22(26-15)28-6-8-30-9-7-28/h2-5,13H,6-9,12H2,1H3,(H2,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay				Eur J Med Chem 101: 681-91 (2015) BindingDB Entry DOI: 10.7270/Q2FX7C8R
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50117134 (CHEMBL3613126) Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2csc(n2)N2CCOCC2)c1C#N Show InChI InChI=1S/C22H20N6O2S2/c1-29-16-4-2-14(3-5-16)19-17(10-23)20(25)27-21(18(19)11-24)31-12-15-13-32-22(26-15)28-6-8-30-9-7-28/h2-5,13H,6-9,12H2,1H3,(H2,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.90	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				Eur J Med Chem 101: 681-91 (2015) BindingDB Entry DOI: 10.7270/Q2FX7C8R
					More data for this Ligand-Target Pair