BindingDB logo
myBDB logout

3 similar compounds to monomer 50242740

Compile data set for download or QSAR
Wt: 470.4
BDBM68220
Wt: 547.5
BDBM50323777
Purchase
Wt: 532.5
BDBM50323778

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 68220,50323777,50323778   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ABL1(Q252H)


(Homo sapiens (Human))
BDBM68220
PNG
(Type II inhibitor, 15)
Show SMILES CN(C(=O)c1cccc(c1)C(F)(F)F)c1ccc(C)c(c1)N1Cc2cnc(N)nc2N(C)C1=O
Show InChI InChI=1S/C23H21F3N6O2/c1-13-7-8-17(30(2)20(33)14-5-4-6-16(9-14)23(24,25)26)10-18(13)32-12-15-11-28-21(27)29-19(15)31(3)22(32)34/h4-11H,12H2,1-3H3,(H2,27,28,29)
PDB
MMDB

Reactome pathway

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/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
ABL1(Q252H)


(Homo sapiens (Human))
BDBM68220
PNG
(Type II inhibitor, 15)
Show SMILES CN(C(=O)c1cccc(c1)C(F)(F)F)c1ccc(C)c(c1)N1Cc2cnc(N)nc2N(C)C1=O
Show InChI InChI=1S/C23H21F3N6O2/c1-13-7-8-17(30(2)20(33)14-5-4-6-16(9-14)23(24,25)26)10-18(13)32-12-15-11-28-21(27)29-19(15)31(3)22(32)34/h4-11H,12H2,1-3H3,(H2,27,28,29)
PDB
MMDB

Reactome pathway

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50323777
PNG
(CHEMBL1214141 | N-(4-Methyl-3-(1-methyl-7-(6-methy...)
Show SMILES CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 133n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of c-Abl


J Med Chem 53: 5439-48 (2010)


Article DOI: 10.1021/jm901808w
BindingDB Entry DOI: 10.7270/Q2PG1RZP
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM50323777
PNG
(CHEMBL1214141 | N-(4-Methyl-3-(1-methyl-7-(6-methy...)
Show SMILES CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 8n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 h...


J Med Chem 60: 1793-1816 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01413
BindingDB Entry DOI: 10.7270/Q2GH9M74
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50323777
PNG
(CHEMBL1214141 | N-(4-Methyl-3-(1-methyl-7-(6-methy...)
Show SMILES CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.25n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl


J Med Chem 55: 10033-46 (2012)


Article DOI: 10.1021/jm301188x
BindingDB Entry DOI: 10.7270/Q2N29Z23
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50323777
PNG
(CHEMBL1214141 | N-(4-Methyl-3-(1-methyl-7-(6-methy...)
Show SMILES CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.25n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay


J Med Chem 55: 10033-46 (2012)


Article DOI: 10.1021/jm301188x
BindingDB Entry DOI: 10.7270/Q2N29Z23
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50323778
PNG
(CHEMBL1214142 | N-(4-Methyl-3-(1-methyl-2-oxo-7-(p...)
Show SMILES CN1C(=O)N(Cc2cnc(Nc3ccccc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C28H23F3N6O2/c1-17-11-12-22(33-25(38)18-7-6-8-20(13-18)28(29,30)31)14-23(17)37-16-19-15-32-26(34-21-9-4-3-5-10-21)35-24(19)36(2)27(37)39/h3-15H,16H2,1-2H3,(H,33,38)(H,32,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 135n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of c-Abl


J Med Chem 53: 5439-48 (2010)


Article DOI: 10.1021/jm901808w
BindingDB Entry DOI: 10.7270/Q2PG1RZP
More data for this
Ligand-Target Pair