Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'ALK tyrosine kinase receptor' and Ligand = 'BDBM50396275'   

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))	BDBM50396275 (CHEMBL2172313) Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(48.93,-55.68,;47.43,-55.37,;46.95,-53.9,;46.4,-56.51,;44.89,-56.2,;43.86,-57.34,;44.41,-54.73,;42.91,-54.41,;42.43,-52.96,;43.46,-51.81,;44.96,-52.12,;45.44,-53.58,;42.98,-50.35,;43.88,-49.09,;45.42,-49.08,;46.18,-47.74,;45.4,-46.42,;47.72,-47.73,;48.49,-49.06,;50.03,-49.05,;50.8,-47.72,;50.01,-46.38,;48.47,-46.4,;42.96,-47.84,;41.49,-48.33,;40.15,-47.57,;38.83,-48.34,;38.82,-49.88,;37.49,-50.65,;36.16,-49.88,;36.17,-48.34,;34.84,-47.57,;33.5,-48.33,;33.5,-49.87,;34.83,-50.65,;32.16,-47.55,;31.39,-46.21,;32.93,-46.21,;30.84,-48.32,;40.16,-50.65,;41.5,-49.88,)| Show InChI InChI=1S/C33H45N5O3/c1-22(2)34-30(39)25-11-13-27(14-12-25)38-29-20-23(21-37-18-16-26(17-19-37)33(3,4)41)10-15-28(29)35-32(38)36-31(40)24-8-6-5-7-9-24/h5-10,15,20,22,25-27,41H,11-14,16-19,21H2,1-4H3,(H,34,39)(H,35,36,40)/t25-,27+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of ALK enzyme				J Med Chem 55: 6523-40 (2012) Article DOI: 10.1021/jm3005866 BindingDB Entry DOI: 10.7270/Q2M046KT
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