Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'ALK tyrosine kinase receptor' and Ligand = 'BDBM50396266'   

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))	BDBM50396266 (CHEMBL2172302) Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(Cl)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(46.12,-12.93,;44.62,-12.61,;44.14,-11.15,;43.59,-13.76,;42.08,-13.44,;41.06,-14.59,;41.6,-11.98,;40.1,-11.66,;39.62,-10.2,;40.65,-9.06,;42.15,-9.36,;42.63,-10.83,;40.17,-7.6,;41.07,-6.34,;42.61,-6.33,;43.37,-4.99,;42.59,-3.66,;44.91,-4.98,;45.68,-6.31,;47.22,-6.3,;47.99,-4.96,;47.2,-3.63,;47.96,-2.29,;45.66,-3.64,;40.15,-5.09,;38.68,-5.58,;37.34,-4.81,;36.02,-5.58,;36.01,-7.13,;34.68,-7.89,;33.35,-7.12,;33.36,-5.59,;32.03,-4.81,;30.69,-5.58,;30.69,-7.12,;32.02,-7.9,;29.36,-4.8,;28.58,-3.46,;30.13,-3.45,;28.03,-5.56,;37.35,-7.9,;38.69,-7.13,)| Show InChI InChI=1S/C33H44ClN5O3/c1-21(2)35-30(40)23-9-11-27(12-10-23)39-29-18-22(20-38-16-14-25(15-17-38)33(3,4)42)8-13-28(29)36-32(39)37-31(41)24-6-5-7-26(34)19-24/h5-8,13,18-19,21,23,25,27,42H,9-12,14-17,20H2,1-4H3,(H,35,40)(H,36,37,41)/t23-,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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