Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 523.0 BDBM50347073

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
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50347073 (CHEMBL1796260) Show SMILES COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4CC[C@H](CC4)NS(C)(=O)=O)n3)cc2CC1 |r,wD:19.18,22.25,(-8.84,-17.23,;-8.03,-18.54,;-6.49,-18.5,;-5.69,-19.81,;-4.15,-19.77,;-3.56,-18.39,;-2.03,-17.98,;-.8,-18.93,;.51,-18.15,;1.84,-18.91,;1.85,-20.44,;3.19,-21.21,;4.52,-20.43,;4.51,-18.89,;5.84,-18.11,;7.18,-18.88,;8.51,-18.11,;7.18,-20.42,;8.52,-21.19,;9.85,-20.41,;11.18,-21.19,;12.51,-20.42,;12.51,-18.88,;11.18,-18.11,;9.84,-18.88,;13.85,-18.11,;15.18,-18.88,;16.51,-18.11,;15.94,-20.21,;14.41,-20.2,;5.86,-21.19,;.53,-21.22,;-.8,-20.46,;-2.04,-21.46,;-3.49,-21.13,)| Show InChI InChI=1S/C24H35ClN6O3S/c1-34-14-13-31-11-9-17-3-4-21(15-18(17)10-12-31)28-24-26-16-22(25)23(29-24)27-19-5-7-20(8-6-19)30-35(2,32)33/h3-4,15-16,19-20,30H,5-14H2,1-2H3,(H2,26,27,28,29)/t19-,20+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Cephalon, Inc. Curated by ChEMBL					Assay Description Inhibition of ALK				Bioorg Med Chem Lett 21: 3877-80 (2011) Article DOI: 10.1016/j.bmcl.2011.05.040 BindingDB Entry DOI: 10.7270/Q2F76CX0
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