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2 similar compounds to monomer 68218

Compile data set for download or QSAR
Wt: 608.0
BDBM68219
Wt: 529.5
BDBM92626

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 68219,92626   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ABL1(Q252H)


(Homo sapiens (Human))
BDBM68219
PNG
(Type II inhibitor, 13)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4cc(ccc4Cl)N(C)C(=O)c4cccc(c4)C(F)(F)F)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C31H25ClF3N5O3/c1-17(41)18-6-5-9-22(13-18)37-30-36-16-20-14-25(29(43)40(3)27(20)38-30)24-15-23(10-11-26(24)32)39(2)28(42)19-7-4-8-21(12-19)31(33,34)35/h4-17,41H,1-3H3,(H,36,37,38)
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n/an/a 150n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using phosphorylated recombinant human Abl kinase domains to phosphorylate a peptide substrate.


Chem Biol 13: 779-86 (2006)


Article DOI: 10.1016/j.chembiol.2006.05.015
BindingDB Entry DOI: 10.7270/Q2JM2836
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM92626
PNG
(Pyrido analog, 3)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
Show InChI InChI=1S/C29H22F3N5O2/c1-17-11-12-22(34-26(38)18-7-6-8-20(13-18)29(30,31)32)15-23(17)24-14-19-16-33-28(35-21-9-4-3-5-10-21)36-25(19)37(2)27(24)39/h3-16H,1-2H3,(H,34,38)(H,33,35,36)
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n/an/a 2n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 m...


Bioorg Med Chem Lett 27: 1776-1779 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.060
BindingDB Entry DOI: 10.7270/Q2H41TQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM92626
PNG
(Pyrido analog, 3)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
Show InChI InChI=1S/C29H22F3N5O2/c1-17-11-12-22(34-26(38)18-7-6-8-20(13-18)29(30,31)32)15-23(17)24-14-19-16-33-28(35-21-9-4-3-5-10-21)36-25(19)37(2)27(24)39/h3-16H,1-2H3,(H,34,38)(H,33,35,36)
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n/an/a 2.10n/an/an/an/a7.425



Pfizer Inc



Assay Description
A Lance TR-FRET assay (Perkin Elmer) was used to measure and compare the potency of compounds against Syk kinase domain.


Chem Biol Drug Des 80: 657-64 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01443.x
BindingDB Entry DOI: 10.7270/Q2BG2MKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL1(Q252H)


(Homo sapiens (Human))
BDBM68219
PNG
(Type II inhibitor, 13)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4cc(ccc4Cl)N(C)C(=O)c4cccc(c4)C(F)(F)F)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C31H25ClF3N5O3/c1-17(41)18-6-5-9-22(13-18)37-30-36-16-20-14-25(29(43)40(3)27(20)38-30)24-15-23(10-11-26(24)32)39(2)28(42)19-7-4-8-21(12-19)31(33,34)35/h4-17,41H,1-3H3,(H,36,37,38)
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n/an/a 9.10n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Chem Biol 13: 779-86 (2006)


Article DOI: 10.1016/j.chembiol.2006.05.015
BindingDB Entry DOI: 10.7270/Q2JM2836
More data for this
Ligand-Target Pair