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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 = 'BDBM50396253'   
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))
BDBM50396253
PNG
(CHEMBL2172331)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCS(=O)(=O)CC3)cc12 |r,wU:9.12,6.5,(19.6,-10.76,;18.09,-10.45,;17.61,-8.98,;17.06,-11.59,;15.55,-11.28,;14.53,-12.42,;15.08,-9.81,;13.57,-9.49,;13.09,-8.04,;14.12,-6.89,;15.62,-7.19,;16.1,-8.66,;13.64,-5.43,;14.54,-4.17,;16.08,-4.16,;16.84,-2.82,;16.07,-1.49,;18.38,-2.81,;19.16,-4.14,;20.7,-4.13,;21.46,-2.79,;23,-2.78,;20.67,-1.46,;19.14,-1.47,;13.62,-2.92,;12.15,-3.41,;10.81,-2.64,;9.49,-3.41,;9.48,-4.96,;8.15,-5.73,;6.82,-4.96,;6.82,-3.42,;5.49,-2.65,;4.15,-3.41,;2.61,-3.41,;3.38,-2.07,;4.15,-4.95,;5.48,-5.73,;10.82,-5.73,;12.16,-4.96,)|
Show InChI InChI=1S/C29H36FN5O4S/c1-19(2)31-27(36)22-6-10-24(11-7-22)35-26-17-20(18-34-13-15-40(38,39)16-14-34)3-12-25(26)32-29(35)33-28(37)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24H,6-7,10-11,13-16,18H2,1-2H3,(H,31,36)(H,32,33,37)/t22-,24+
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))
BDBM50396253
PNG
(CHEMBL2172331)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCS(=O)(=O)CC3)cc12 |r,wU:9.12,6.5,(19.6,-10.76,;18.09,-10.45,;17.61,-8.98,;17.06,-11.59,;15.55,-11.28,;14.53,-12.42,;15.08,-9.81,;13.57,-9.49,;13.09,-8.04,;14.12,-6.89,;15.62,-7.19,;16.1,-8.66,;13.64,-5.43,;14.54,-4.17,;16.08,-4.16,;16.84,-2.82,;16.07,-1.49,;18.38,-2.81,;19.16,-4.14,;20.7,-4.13,;21.46,-2.79,;23,-2.78,;20.67,-1.46,;19.14,-1.47,;13.62,-2.92,;12.15,-3.41,;10.81,-2.64,;9.49,-3.41,;9.48,-4.96,;8.15,-5.73,;6.82,-4.96,;6.82,-3.42,;5.49,-2.65,;4.15,-3.41,;2.61,-3.41,;3.38,-2.07,;4.15,-4.95,;5.48,-5.73,;10.82,-5.73,;12.16,-4.96,)|
Show InChI InChI=1S/C29H36FN5O4S/c1-19(2)31-27(36)22-6-10-24(11-7-22)35-26-17-20(18-34-13-15-40(38,39)16-14-34)3-12-25(26)32-29(35)33-28(37)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24H,6-7,10-11,13-16,18H2,1-2H3,(H,31,36)(H,32,33,37)/t22-,24+
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