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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'ALK tyrosine kinase receptor' and Ligand = 'BDBM50396274'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50396274
PNG
(CHEMBL2172314)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.43,-12.62,;18.92,-12.3,;18.44,-10.84,;17.89,-13.45,;16.39,-13.13,;15.36,-14.28,;15.91,-11.67,;14.4,-11.35,;13.92,-9.89,;14.96,-8.75,;16.46,-9.05,;16.94,-10.52,;14.47,-7.29,;15.38,-6.03,;16.91,-6.02,;17.68,-4.68,;16.9,-3.35,;19.21,-4.67,;19.97,-3.33,;21.51,-3.32,;22.29,-4.65,;21.53,-5.99,;22.3,-7.32,;19.99,-6,;14.46,-4.78,;12.98,-5.26,;11.65,-4.5,;10.32,-5.27,;10.32,-6.81,;8.99,-7.58,;7.65,-6.81,;7.66,-5.27,;6.34,-4.5,;5,-5.27,;4.99,-6.81,;6.33,-7.59,;3.66,-4.49,;2.88,-3.15,;4.43,-3.14,;2.33,-5.25,;11.65,-7.59,;12.99,-6.81,)|
Show InChI InChI=1S/C33H44FN5O3/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+
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Similars
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
More data for this
Ligand-Target Pair