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BDBM50396270 CHEMBL2172319

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

InChI Key: InChIKey=KHQPQLNHFIMZNR-WZJNIGMMSA-N

Data: 1 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50396270   
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))
BDBM50396270
PNG
(CHEMBL2172319)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(46.48,-42.35,;44.97,-42.04,;44.49,-40.57,;43.95,-43.18,;42.44,-42.87,;41.41,-44.01,;41.96,-41.4,;40.45,-41.08,;39.98,-39.63,;41.01,-38.48,;42.51,-38.79,;42.99,-40.25,;40.52,-37.02,;41.43,-35.76,;42.97,-35.75,;43.73,-34.42,;42.95,-33.09,;45.26,-34.4,;46.02,-33.07,;47.56,-33.05,;48.34,-34.39,;49.88,-34.38,;47.58,-35.72,;48.36,-37.05,;46.04,-35.73,;40.51,-34.51,;39.04,-35,;37.7,-34.24,;36.37,-35.01,;36.37,-36.55,;35.04,-37.32,;33.7,-36.55,;33.71,-35.01,;32.39,-34.24,;31.05,-35,;31.05,-36.54,;32.38,-37.32,;29.71,-34.22,;28.94,-32.89,;30.48,-32.88,;28.38,-34.99,;37.7,-37.32,;39.04,-36.55,)|
Show InChI InChI=1S/C33H43F2N5O3/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)23-8-11-26(34)27(35)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

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/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