BDBM50454904 CHEMBL2113467

SMILES: CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12

InChI Key: InChIKey=RFZQGZYRGBXMEO-SCFUHWHPSA-N

Data: 3 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 4 hits for monomerid = 50454904   

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 (Rattus norvegicus (rat))	BDBM50454904 (CHEMBL2113467) Show SMILES CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r| Show InChI InChI=1S/C18H27N5O3S/c1-2-7-27-8-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22-11-5-3-4-6-11/h9-12,14-15,18,24-25H,2-8H2,1H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden/Amsterdam Center for Drug Research Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP				J Med Chem 41: 102-8 (1998) Article DOI: 10.1021/jm970508l BindingDB Entry DOI: 10.7270/Q2MK6DKX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50454904 (CHEMBL2113467) Show SMILES CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r| Show InChI InChI=1S/C18H27N5O3S/c1-2-7-27-8-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22-11-5-3-4-6-11/h9-12,14-15,18,24-25H,2-8H2,1H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	222	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden/Amsterdam Center for Drug Research Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.				J Med Chem 41: 102-8 (1998) Article DOI: 10.1021/jm970508l BindingDB Entry DOI: 10.7270/Q2MK6DKX
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50454904 (CHEMBL2113467) Show SMILES CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r| Show InChI InChI=1S/C18H27N5O3S/c1-2-7-27-8-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22-11-5-3-4-6-11/h9-12,14-15,18,24-25H,2-8H2,1H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.88E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden/Amsterdam Center for Drug Research Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the radioligand in rat striatal membranes				J Med Chem 41: 102-8 (1998) Article DOI: 10.1021/jm970508l BindingDB Entry DOI: 10.7270/Q2MK6DKX
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50454904 (CHEMBL2113467) Show SMILES CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r| Show InChI InChI=1S/C18H27N5O3S/c1-2-7-27-8-12-14(24)15(25)18(26-12)23-10-21-13-16(19-9-20-17(13)23)22-11-5-3-4-6-11/h9-12,14-15,18,24-25H,2-8H2,1H3,(H,19,20,22)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	384	n/a	n/a	n/a	n/a
Leiden/Amsterdam Center for Drug Research Curated by ChEMBL					Assay Description Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor in rat brain membranes				J Med Chem 41: 102-8 (1998) Article DOI: 10.1021/jm970508l BindingDB Entry DOI: 10.7270/Q2MK6DKX
					More data for this Ligand-Target Pair