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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ABL1' and Ligand = 'BDBM50224377'   
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50224377
PNG
(1-(2-chloro-2-phenylethyl)-N-(2-fluorobenzyl)-6-(m...)
Show SMILES CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1 |w:19.20|
Show InChI InChI=1S/C21H19ClFN5S/c1-29-21-26-19(24-11-15-9-5-6-10-18(15)23)16-12-25-28(20(16)27-21)13-17(22)14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,24,26,27)
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80n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition human recombinant Abl using Abtide peptide substrate in presence of [gamma-32P]-ATP


Bioorg Med Chem Lett 21: 5928-33 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.079
BindingDB Entry DOI: 10.7270/Q29G5N6P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50224377
PNG
(1-(2-chloro-2-phenylethyl)-N-(2-fluorobenzyl)-6-(m...)
Show SMILES CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1 |w:19.20|
Show InChI InChI=1S/C21H19ClFN5S/c1-29-21-26-19(24-11-15-9-5-6-10-18(15)23)16-12-25-28(20(16)27-21)13-17(22)14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,24,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Abl


Eur J Med Chem 44: 3712-7 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.039
BindingDB Entry DOI: 10.7270/Q2SF2W6F
More data for this
Ligand-Target Pair