Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 376.8 BDBM50201868

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))	BDBM50201868 (CHEMBL226450 | [5-(4-chlorophenyl)-6-(4-dimethylam...) Show SMILES CN(C)c1ccc(cc1)C#Cc1ncnc(N(C)C)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H21ClN4/c1-26(2)19-12-5-16(6-13-19)7-14-20-21(17-8-10-18(23)11-9-17)22(27(3)4)25-15-24-20/h5-6,8-13,15H,1-4H3	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	300	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))	BDBM50201868 (CHEMBL226450 | [5-(4-chlorophenyl)-6-(4-dimethylam...) Show SMILES CN(C)c1ccc(cc1)C#Cc1ncnc(N(C)C)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H21ClN4/c1-26(2)19-12-5-16(6-13-19)7-14-20-21(17-8-10-18(23)11-9-17)22(27(3)4)25-15-24-20/h5-6,8-13,15H,1-4H3	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	>1.00E+3	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