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BDBM222465 US9315489, 1

SMILES: FC(F)(F)Oc1ccc(NC(=O)c2cccc(c2)-c2cncnc2)cc1

InChI Key: InChIKey=RYAJWUMIAAGCTR-UHFFFAOYSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 222465   
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM222465
PNG
(US9315489, 1)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C18H12F3N3O2/c19-18(20,21)26-16-6-4-15(5-7-16)24-17(25)13-3-1-2-12(8-13)14-9-22-11-23-10-14/h1-11H,(H,24,25)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.60n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
For determination of ABL kinase activity, the radiometric filter-binding assay was used. The assay was performed by mixing 10 μL of the compound p...


US Patent US9315489 (2016)


BindingDB Entry DOI: 10.7270/Q2H130WD
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM222465
PNG
(US9315489, 1)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C18H12F3N3O2/c19-18(20,21)26-16-6-4-15(5-7-16)24-17(25)13-3-1-2-12(8-13)14-9-22-11-23-10-14/h1-11H,(H,24,25)
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by high throughput assay


J Med Chem 61: 8120-8135 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM222465
PNG
(US9315489, 1)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C18H12F3N3O2/c19-18(20,21)26-16-6-4-15(5-7-16)24-17(25)13-3-1-2-12(8-13)14-9-22-11-23-10-14/h1-11H,(H,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 18n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...


J Med Chem 61: 8120-8135 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM222465
PNG
(US9315489, 1)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C18H12F3N3O2/c19-18(20,21)26-16-6-4-15(5-7-16)24-17(25)13-3-1-2-12(8-13)14-9-22-11-23-10-14/h1-11H,(H,24,25)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.40n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, as well as four 8...


US Patent US9315489 (2016)


BindingDB Entry DOI: 10.7270/Q2H130WD
More data for this
Ligand-Target Pair