Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 449.5 BDBM50194877

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

Found 3 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
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50194877 (CHEMBL220758 | N-(4-(methylsulfonyl)benzyl)-4-amin...) Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCc3ccccc3)n2)cc1 Show InChI InChI=1S/C23H23N5O3S/c1-32(30,31)18-9-7-17(8-10-18)15-27-23(29)21-13-20(25)19(14-24)22(28-21)26-12-11-16-5-3-2-4-6-16/h2-10,13H,11-12,15H2,1H3,(H,27,29)(H3,25,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1 by ATF2 phosphorylation assay				Bioorg Med Chem Lett 16: 5723-30 (2006) Article DOI: 10.1016/j.bmcl.2006.08.097 BindingDB Entry DOI: 10.7270/Q28G8KBG
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50194877 (CHEMBL220758 | N-(4-(methylsulfonyl)benzyl)-4-amin...) Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCc3ccccc3)n2)cc1 Show InChI InChI=1S/C23H23N5O3S/c1-32(30,31)18-9-7-17(8-10-18)15-27-23(29)21-13-20(25)19(14-24)22(28-21)26-12-11-16-5-3-2-4-6-16/h2-10,13H,11-12,15H2,1H3,(H,27,29)(H3,25,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of JNK1				Eur J Med Chem 43: 604-13 (2008) Article DOI: 10.1016/j.ejmech.2007.04.020 BindingDB Entry DOI: 10.7270/Q2T43V9Z
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 9 (Homo sapiens (Human))	BDBM50194877 (CHEMBL220758 | N-(4-(methylsulfonyl)benzyl)-4-amin...) Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCc3ccccc3)n2)cc1 Show InChI InChI=1S/C23H23N5O3S/c1-32(30,31)18-9-7-17(8-10-18)15-27-23(29)21-13-20(25)19(14-24)22(28-21)26-12-11-16-5-3-2-4-6-16/h2-10,13H,11-12,15H2,1H3,(H,27,29)(H3,25,26,28)	PDB MMDB NCI pathway 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 JNK2 by ATF2 phosphorylation assay				Bioorg Med Chem Lett 16: 5723-30 (2006) Article DOI: 10.1016/j.bmcl.2006.08.097 BindingDB Entry DOI: 10.7270/Q28G8KBG
					More data for this Ligand-Target Pair