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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 = 'BDBM50294012'   
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))
BDBM50294012
PNG
((E)-3-(2-(6-(Cyclopropylamino)-9H-purin-9-yl)vinyl...)
Show SMILES Cc1ccc(cc1\C=C\n1cnc2c(NC3CC3)ncnc12)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1ccnc1
Show InChI InChI=1S/C28H23F3N8O/c1-17-2-3-19(27(40)37-22-11-20(28(29,30)31)12-23(13-22)38-9-7-32-15-38)10-18(17)6-8-39-16-35-24-25(36-21-4-5-21)33-14-34-26(24)39/h2-3,6-16,21H,4-5H2,1H3,(H,37,40)(H,33,34,36)/b8-6+
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL after 1 hr by TR-FRET assay


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50294012
PNG
((E)-3-(2-(6-(Cyclopropylamino)-9H-purin-9-yl)vinyl...)
Show SMILES Cc1ccc(cc1\C=C\n1cnc2c(NC3CC3)ncnc12)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1ccnc1
Show InChI InChI=1S/C28H23F3N8O/c1-17-2-3-19(27(40)37-22-11-20(28(29,30)31)12-23(13-22)38-9-7-32-15-38)10-18(17)6-8-39-16-35-24-25(36-21-4-5-21)33-14-34-26(24)39/h2-3,6-16,21H,4-5H2,1H3,(H,37,40)(H,33,34,36)/b8-6+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human Abl kinase by TR-FRET assay


J Med Chem 52: 4743-56 (2009)


Article DOI: 10.1021/jm900166t
BindingDB Entry DOI: 10.7270/Q2BC3ZKV
More data for this
Ligand-Target Pair