Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 478.3 BDBM50132282

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))	BDBM50132282 ((1-{6-[4-Amino-5-(3-bromo-phenyl)-pyrido[2,3-d]pyr...) Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nn1)N1CCC[C@H]1CO Show InChI InChI=1S/C22H20BrN7O/c23-14-4-1-3-13(9-14)16-10-18(27-22-20(16)21(24)25-12-26-22)17-6-7-19(29-28-17)30-8-2-5-15(30)11-31/h1,3-4,6-7,9-10,12,15,31H,2,5,8,11H2,(H2,24,25,26,27)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against adenosine kinase was determined				Bioorg Med Chem Lett 13: 3041-4 (2003) BindingDB Entry DOI: 10.7270/Q2JH3KJ3
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50132282 ((1-{6-[4-Amino-5-(3-bromo-phenyl)-pyrido[2,3-d]pyr...) Show SMILES Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nn1)N1CCC[C@H]1CO Show InChI InChI=1S/C22H20BrN7O/c23-14-4-1-3-13(9-14)16-10-18(27-22-20(16)21(24)25-12-26-22)17-6-7-19(29-28-17)30-8-2-5-15(30)11-31/h1,3-4,6-7,9-10,12,15,31H,2,5,8,11H2,(H2,24,25,26,27)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	154	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against adenosine kinase was determined in cell assay				Bioorg Med Chem Lett 13: 3041-4 (2003) BindingDB Entry DOI: 10.7270/Q2JH3KJ3
					More data for this Ligand-Target Pair