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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'ALK tyrosine kinase receptor [C1156Y]' and Ligand = 'BDBM50306682'   
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 [C1156Y]


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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US Patent
n/an/a<1.20n/an/an/an/an/an/a



Nanjing Allgen Pharma Co. Ltd.

US Patent


Assay Description
The inhibitory activities of compounds of Formula I were assay at Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa., USA. Human ...


US Patent US9226923 (2016)


BindingDB Entry DOI: 10.7270/Q2JQ0ZT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor [C1156Y]


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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Article
PubMed
n/an/a 7.67n/an/an/an/a7.525



Tianjin University of Science and Technology



Assay Description
The ALK kinase activity of five target compounds and three positive compounds were evaluated using standard homogeneous time-resolved fluorescence (H...


Bioorg Chem 65: 146-58 (2016)


Article DOI: 10.1016/j.bioorg.2016.02.009
BindingDB Entry DOI: 10.7270/Q2VT1QVX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)