Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 517.6 BDBM102591

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

Found 1 hit 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))	BDBM102591 (US8536172, I-40) Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:8.11,wD:5.4,(-9.7,-6.93,;-9.7,-5.39,;-8.37,-4.62,;-8.37,-3.08,;-7.03,-2.31,;-7.03,-.77,;-5.7,,;-5.7,1.54,;-7.03,2.31,;-8.37,1.54,;-8.37,,;-7.03,3.85,;-5.7,4.62,;-5.7,6.16,;-4.37,6.93,;-3.03,6.16,;-3.03,4.62,;-4.37,3.85,;-1.7,3.85,;-.23,4.33,;.67,3.08,;-.23,1.83,;.09,.33,;-1.06,-.7,;-2.52,-.23,;-2.84,1.28,;-1.7,2.31,;1.57,-.07,;1.97,-1.56,;3.46,-1.96,;4.55,-.87,;4.15,.62,;2.66,1.02,;6.04,-1.27,;6.43,-2.75,;7.12,-.18,;8.61,-.58,;9.7,.51,)| Show InChI InChI=1S/C28H35N7O3/c1-37-19-20-38-22-7-5-21(6-8-22)31-28-30-13-10-26(32-28)35-14-11-23-24(3-2-4-25(23)35)33-15-17-34(18-16-33)27(36)9-12-29/h2-4,10-11,13-14,21-22H,5-9,15-20H2,1H3,(H,30,31,32)/t21-,22-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	35	n/a	n/a	n/a	n/a	7.5	n/a
Roche Palo Alto LLC US Patent					Assay Description JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.				US Patent US8536172 (2013) BindingDB Entry DOI: 10.7270/Q23N222K
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