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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ABL1 (c-Abl)' and Ligand = 'BDBM50237710'   
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 (c-Abl)


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Stony Brook University



Assay Description
Inhibitor selectivity profiles were obtained through Luceome Biotechnologies (Tuscon, AZ). Each inhibitor was screened at 0.5 μM against phospho...


ACS Chem Biol 11: 1296-304 (2016)


Article DOI: 10.1021/acschembio.5b01018
BindingDB Entry DOI: 10.7270/Q2MW2FXD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1 (c-Abl)


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
PDB

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/an/a 11n/an/an/an/an/a



Stony Brook University



Assay Description
Inhibitor selectivity profiles were obtained through Luceome Biotechnologies (Tuscon, AZ). Each inhibitor was screened at 0.5 μM against a panel...


ACS Chem Biol 11: 1296-304 (2016)


Article DOI: 10.1021/acschembio.5b01018
BindingDB Entry DOI: 10.7270/Q2MW2FXD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)