new BindingDB logo
myBDB logout

BDBM50396272 CHEMBL2172317

SMILES: CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(cc2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12

InChI Key: InChIKey=QKAKGYZGWUVWRD-DBAYTGFXSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50396272   
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))
BDBM50396272
PNG
(CHEMBL2172317)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(cc2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.43,-29.21,;43.93,-28.89,;43.45,-27.43,;42.9,-30.04,;41.39,-29.72,;40.37,-30.87,;40.91,-28.26,;39.41,-27.94,;38.93,-26.48,;39.96,-25.34,;41.46,-25.64,;41.94,-27.11,;39.48,-23.88,;40.38,-22.62,;41.92,-22.61,;42.68,-21.27,;41.9,-19.94,;44.22,-21.26,;45,-22.59,;46.53,-22.58,;47.3,-21.24,;46.51,-19.91,;44.98,-19.92,;48.83,-21.23,;50.37,-21.21,;39.46,-21.37,;37.99,-21.86,;36.65,-21.09,;35.33,-21.86,;35.32,-23.41,;33.99,-24.18,;32.66,-23.4,;32.67,-21.87,;31.34,-21.1,;30,-21.86,;30,-23.4,;31.33,-24.18,;28.67,-21.08,;27.89,-19.74,;29.44,-19.74,;27.34,-21.85,;36.66,-24.18,;38,-23.41,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)26-10-12-28(13-11-26)40-30-19-24(21-39-17-15-27(16-18-39)34(3,4)43)7-14-29(30)37-33(40)38-32(42)25-8-5-23(20-35)6-9-25/h5-9,14,19,22,26-28,43H,10-13,15-18,21H2,1-4H3,(H,36,41)(H,37,38,42)/t26-,28+
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