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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 = 'BDBM50396241'   
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))
BDBM50396241
PNG
(CHEMBL2172310)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(C3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(22.58,-40.66,;21.08,-40.34,;20.6,-38.88,;20.05,-41.49,;18.54,-41.17,;17.51,-42.32,;18.06,-39.71,;16.56,-39.39,;16.08,-37.93,;17.11,-36.79,;18.61,-37.09,;19.09,-38.56,;16.62,-35.33,;17.53,-34.07,;19.07,-34.06,;19.83,-32.72,;19.05,-31.39,;21.37,-32.71,;22.14,-34.04,;23.68,-34.03,;24.45,-32.69,;25.99,-32.68,;23.66,-31.36,;22.12,-31.37,;16.61,-32.82,;15.14,-33.3,;13.8,-32.54,;12.47,-33.31,;12.47,-34.86,;11.14,-35.62,;9.8,-34.85,;9.65,-33.33,;8.14,-33,;7.37,-34.34,;8.4,-35.48,;5.84,-34.49,;5.83,-36.03,;4.5,-35.26,;4.94,-33.25,;13.8,-35.63,;15.15,-34.86,)|
Show InChI InChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-8-12-26(13-9-23)38-28-17-21(18-37-16-15-24(19-37)32(3,4)41)5-14-27(28)35-31(38)36-30(40)22-6-10-25(33)11-7-22/h5-7,10-11,14,17,20,23-24,26,41H,8-9,12-13,15-16,18-19H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,24?,26+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90n/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))
BDBM50396241
PNG
(CHEMBL2172310)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(C3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(22.58,-40.66,;21.08,-40.34,;20.6,-38.88,;20.05,-41.49,;18.54,-41.17,;17.51,-42.32,;18.06,-39.71,;16.56,-39.39,;16.08,-37.93,;17.11,-36.79,;18.61,-37.09,;19.09,-38.56,;16.62,-35.33,;17.53,-34.07,;19.07,-34.06,;19.83,-32.72,;19.05,-31.39,;21.37,-32.71,;22.14,-34.04,;23.68,-34.03,;24.45,-32.69,;25.99,-32.68,;23.66,-31.36,;22.12,-31.37,;16.61,-32.82,;15.14,-33.3,;13.8,-32.54,;12.47,-33.31,;12.47,-34.86,;11.14,-35.62,;9.8,-34.85,;9.65,-33.33,;8.14,-33,;7.37,-34.34,;8.4,-35.48,;5.84,-34.49,;5.83,-36.03,;4.5,-35.26,;4.94,-33.25,;13.8,-35.63,;15.15,-34.86,)|
Show InChI InChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-8-12-26(13-9-23)38-28-17-21(18-37-16-15-24(19-37)32(3,4)41)5-14-27(28)35-31(38)36-30(40)22-6-10-25(33)11-7-22/h5-7,10-11,14,17,20,23-24,26,41H,8-9,12-13,15-16,18-19H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,24?,26+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/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