Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 389.8 BDBM50201853

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine kinase (Homo sapiens (Human))	BDBM50201853 (5-(4-chlorophenyl)-6-(3,4,5,6-tetrahydro-2H-[1,20]...) Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCCCC2)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H20ClN5/c23-18-8-6-17(7-9-18)21-19(26-15-27-22(21)24)10-4-16-5-11-20(25-14-16)28-12-2-1-3-13-28/h5-9,11,14-15H,1-3,12-13H2,(H2,24,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of cytosolic adenosine kinase				Bioorg Med Chem 15: 1586-605 (2007) Article DOI: 10.1016/j.bmc.2006.12.029 BindingDB Entry DOI: 10.7270/Q2G44PZP
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50201853 (5-(4-chlorophenyl)-6-(3,4,5,6-tetrahydro-2H-[1,20]...) Show SMILES Nc1ncnc(C#Cc2ccc(nc2)N2CCCCC2)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H20ClN5/c23-18-8-6-17(7-9-18)21-19(26-15-27-22(21)24)10-4-16-5-11-20(25-14-16)28-12-2-1-3-13-28/h5-9,11,14-15H,1-3,12-13H2,(H2,24,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	733	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation				Bioorg Med Chem 15: 1586-605 (2007) Article DOI: 10.1016/j.bmc.2006.12.029 BindingDB Entry DOI: 10.7270/Q2G44PZP
					More data for this Ligand-Target Pair