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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 = 'BDBM50396256'   
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))
BDBM50396256
PNG
(CHEMBL2172328)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:9.12,6.5,(16.69,-49.6,;15.18,-49.28,;14.7,-47.81,;14.15,-50.42,;12.65,-50.11,;11.62,-51.25,;12.17,-48.64,;10.66,-48.32,;10.18,-46.87,;11.21,-45.72,;12.71,-46.03,;13.19,-47.49,;10.73,-44.26,;11.63,-43,;13.17,-42.99,;13.93,-41.65,;13.16,-40.33,;15.47,-41.64,;16.25,-42.97,;17.79,-42.96,;18.55,-41.63,;17.76,-40.29,;16.23,-40.31,;10.71,-41.75,;9.24,-42.24,;7.91,-41.48,;6.58,-42.25,;6.57,-43.79,;5.24,-44.56,;3.91,-43.79,;3.91,-42.25,;2.58,-41.48,;1.24,-42.24,;1.24,-43.78,;2.57,-44.56,;7.91,-44.56,;9.25,-43.79,)|
Show InChI InChI=1S/C30H39N5O2/c1-21(2)31-28(36)24-12-14-25(15-13-24)35-27-19-22(20-34-17-7-4-8-18-34)11-16-26(27)32-30(35)33-29(37)23-9-5-3-6-10-23/h3,5-6,9-11,16,19,21,24-25H,4,7-8,12-15,17-18,20H2,1-2H3,(H,31,36)(H,32,33,37)/t24-,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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396256
PNG
(CHEMBL2172328)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:9.12,6.5,(16.69,-49.6,;15.18,-49.28,;14.7,-47.81,;14.15,-50.42,;12.65,-50.11,;11.62,-51.25,;12.17,-48.64,;10.66,-48.32,;10.18,-46.87,;11.21,-45.72,;12.71,-46.03,;13.19,-47.49,;10.73,-44.26,;11.63,-43,;13.17,-42.99,;13.93,-41.65,;13.16,-40.33,;15.47,-41.64,;16.25,-42.97,;17.79,-42.96,;18.55,-41.63,;17.76,-40.29,;16.23,-40.31,;10.71,-41.75,;9.24,-42.24,;7.91,-41.48,;6.58,-42.25,;6.57,-43.79,;5.24,-44.56,;3.91,-43.79,;3.91,-42.25,;2.58,-41.48,;1.24,-42.24,;1.24,-43.78,;2.57,-44.56,;7.91,-44.56,;9.25,-43.79,)|
Show InChI InChI=1S/C30H39N5O2/c1-21(2)31-28(36)24-12-14-25(15-13-24)35-27-19-22(20-34-17-7-4-8-18-34)11-16-26(27)32-30(35)33-29(37)23-9-5-3-6-10-23/h3,5-6,9-11,16,19,21,24-25H,4,7-8,12-15,17-18,20H2,1-2H3,(H,31,36)(H,32,33,37)/t24-,25+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/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