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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ALK tyrosine kinase receptor' and Ligand = 'BDBM50396254'   
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))
BDBM50396254
PNG
(CHEMBL2172330)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:9.12,6.5,(52.43,-50.86,;50.92,-50.54,;50.44,-49.08,;49.89,-51.69,;48.38,-51.37,;47.36,-52.52,;47.9,-49.91,;46.4,-49.59,;45.92,-48.13,;46.95,-46.98,;48.45,-47.29,;48.93,-48.76,;46.47,-45.52,;47.37,-44.26,;48.91,-44.25,;49.67,-42.92,;48.89,-41.59,;51.21,-42.91,;51.99,-44.23,;53.52,-44.23,;54.29,-42.89,;55.83,-42.88,;53.5,-41.55,;51.97,-41.57,;46.45,-43.01,;44.98,-43.5,;43.64,-42.74,;42.31,-43.51,;42.31,-45.05,;40.98,-45.82,;39.65,-45.05,;39.65,-43.51,;38.32,-42.74,;36.98,-43.5,;36.98,-45.04,;38.31,-45.82,;43.65,-45.82,;44.99,-45.05,)|
Show InChI InChI=1S/C30H38FN5O2/c1-20(2)32-28(37)23-9-13-25(14-10-23)36-27-18-21(19-35-16-4-3-5-17-35)6-15-26(27)33-30(36)34-29(38)22-7-11-24(31)12-8-22/h6-8,11-12,15,18,20,23,25H,3-5,9-10,13-14,16-17,19H2,1-2H3,(H,32,37)(H,33,34,38)/t23-,25+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60n/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396254
PNG
(CHEMBL2172330)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:9.12,6.5,(52.43,-50.86,;50.92,-50.54,;50.44,-49.08,;49.89,-51.69,;48.38,-51.37,;47.36,-52.52,;47.9,-49.91,;46.4,-49.59,;45.92,-48.13,;46.95,-46.98,;48.45,-47.29,;48.93,-48.76,;46.47,-45.52,;47.37,-44.26,;48.91,-44.25,;49.67,-42.92,;48.89,-41.59,;51.21,-42.91,;51.99,-44.23,;53.52,-44.23,;54.29,-42.89,;55.83,-42.88,;53.5,-41.55,;51.97,-41.57,;46.45,-43.01,;44.98,-43.5,;43.64,-42.74,;42.31,-43.51,;42.31,-45.05,;40.98,-45.82,;39.65,-45.05,;39.65,-43.51,;38.32,-42.74,;36.98,-43.5,;36.98,-45.04,;38.31,-45.82,;43.65,-45.82,;44.99,-45.05,)|
Show InChI InChI=1S/C30H38FN5O2/c1-20(2)32-28(37)23-9-13-25(14-10-23)36-27-18-21(19-35-16-4-3-5-17-35)6-15-26(27)33-30(36)34-29(38)22-7-11-24(31)12-8-22/h6-8,11-12,15,18,20,23,25H,3-5,9-10,13-14,16-17,19H2,1-2H3,(H,32,37)(H,33,34,38)/t23-,25+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK Tyr1604 phosphorylation by cell based assay


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