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BDBM50396264 CHEMBL2172304

SMILES: CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(C#N)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12

InChI Key: InChIKey=ZOLZWVKNNLWBEL-KICRTILUSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50396264   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396264
PNG
(CHEMBL2172304)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(C#N)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47.28,-30.24,;45.77,-29.92,;45.3,-28.46,;44.75,-31.07,;43.24,-30.75,;42.21,-31.9,;42.76,-29.29,;41.25,-28.97,;40.78,-27.52,;41.81,-26.37,;43.31,-26.67,;43.79,-28.14,;41.32,-24.91,;42.23,-23.65,;43.77,-23.64,;44.53,-22.3,;43.75,-20.97,;46.06,-22.29,;46.84,-23.62,;48.38,-23.61,;49.14,-22.27,;50.68,-22.26,;52.22,-22.25,;48.36,-20.94,;49.11,-19.6,;46.82,-20.96,;41.31,-22.4,;39.84,-22.89,;38.5,-22.12,;37.17,-22.9,;37.17,-24.44,;35.84,-25.21,;34.51,-24.44,;34.51,-22.9,;33.19,-22.13,;31.85,-22.89,;31.85,-24.43,;33.18,-25.21,;30.51,-22.11,;29.74,-20.77,;31.28,-20.77,;29.18,-22.88,;38.51,-25.21,;39.85,-24.44,)|
Show InChI InChI=1S/C34H43FN6O3/c1-21(2)37-31(42)23-8-10-27(11-9-23)41-30-17-22(20-40-15-13-26(14-16-40)34(3,4)44)5-12-29(30)38-33(41)39-32(43)24-6-7-25(19-36)28(35)18-24/h5-7,12,17-18,21,23,26-27,44H,8-11,13-16,20H2,1-4H3,(H,37,42)(H,38,39,43)/t23-,27+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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