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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 = 'BDBM50396265'   
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))		BDBM50396265
PNG
(CHEMBL2172303)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)c(Cl)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.95,-29.19,;19.44,-28.87,;18.97,-27.41,;18.42,-30.02,;16.91,-29.7,;15.88,-30.85,;16.43,-28.24,;14.93,-27.92,;14.45,-26.46,;15.48,-25.32,;16.98,-25.62,;17.46,-27.09,;14.99,-23.85,;15.9,-22.59,;17.44,-22.59,;18.2,-21.25,;17.42,-19.92,;19.74,-21.23,;20.51,-22.57,;22.05,-22.56,;22.81,-21.22,;24.35,-21.21,;22.03,-19.89,;22.79,-18.55,;20.49,-19.9,;14.98,-21.35,;13.51,-21.83,;12.17,-21.07,;10.84,-21.84,;10.84,-23.38,;9.51,-24.15,;8.18,-23.38,;8.18,-21.84,;6.86,-21.07,;5.52,-21.83,;5.52,-23.38,;6.85,-24.16,;4.18,-21.06,;3.41,-19.72,;4.95,-19.71,;2.85,-21.82,;12.18,-24.15,;13.52,-23.38,)|
Show InChI InChI=1S/C33H43ClFN5O3/c1-20(2)36-30(41)22-6-9-25(10-7-22)40-29-17-21(19-39-15-13-24(14-16-39)33(3,4)43)5-12-28(29)37-32(40)38-31(42)23-8-11-27(35)26(34)18-23/h5,8,11-12,17-18,20,22,24-25,43H,6-7,9-10,13-16,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,25+
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3n/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