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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 = 'BDBM50396242'   
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))
BDBM50396242
PNG
(CHEMBL2172309)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC[C@H]3C(C)(C)O)cc12 |r,wU:9.12,6.5,wD:34.37,(46.44,-26.96,;44.93,-26.64,;44.45,-25.18,;43.9,-27.79,;42.4,-27.47,;41.37,-28.62,;41.92,-26.01,;40.41,-25.69,;39.93,-24.23,;40.96,-23.08,;42.46,-23.39,;42.94,-24.86,;40.48,-21.62,;41.38,-20.36,;42.92,-20.35,;43.68,-19.01,;42.91,-17.69,;45.22,-19.01,;46,-20.33,;47.54,-20.33,;48.3,-18.99,;49.84,-18.97,;47.51,-17.65,;45.98,-17.67,;40.46,-19.11,;38.99,-19.6,;37.66,-18.84,;36.33,-19.61,;36.32,-21.15,;34.99,-21.92,;33.66,-21.15,;33.5,-19.62,;32,-19.3,;31.23,-20.63,;32.26,-21.78,;31.93,-23.28,;30.84,-24.37,;30.44,-22.87,;33.08,-24.31,;37.66,-21.92,;39,-21.15,)|
Show InChI InChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-10-14-25(15-11-23)38-27-18-21(19-37-17-5-6-28(37)32(3,4)41)7-16-26(27)35-31(38)36-30(40)22-8-12-24(33)13-9-22/h7-9,12-13,16,18,20,23,25,28,41H,5-6,10-11,14-15,17,19H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,25+,28-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60n/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))
BDBM50396242
PNG
(CHEMBL2172309)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC[C@H]3C(C)(C)O)cc12 |r,wU:9.12,6.5,wD:34.37,(46.44,-26.96,;44.93,-26.64,;44.45,-25.18,;43.9,-27.79,;42.4,-27.47,;41.37,-28.62,;41.92,-26.01,;40.41,-25.69,;39.93,-24.23,;40.96,-23.08,;42.46,-23.39,;42.94,-24.86,;40.48,-21.62,;41.38,-20.36,;42.92,-20.35,;43.68,-19.01,;42.91,-17.69,;45.22,-19.01,;46,-20.33,;47.54,-20.33,;48.3,-18.99,;49.84,-18.97,;47.51,-17.65,;45.98,-17.67,;40.46,-19.11,;38.99,-19.6,;37.66,-18.84,;36.33,-19.61,;36.32,-21.15,;34.99,-21.92,;33.66,-21.15,;33.5,-19.62,;32,-19.3,;31.23,-20.63,;32.26,-21.78,;31.93,-23.28,;30.84,-24.37,;30.44,-22.87,;33.08,-24.31,;37.66,-21.92,;39,-21.15,)|
Show InChI InChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-10-14-25(15-11-23)38-27-18-21(19-37-17-5-6-28(37)32(3,4)41)7-16-26(27)35-31(38)36-30(40)22-8-12-24(33)13-9-22/h7-9,12-13,16,18,20,23,25,28,41H,5-6,10-11,14-15,17,19H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,25+,28-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/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