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BDBM213539 US9278981, 131

SMILES: Cc1ccc(cn1)-c1cc(cnc1N1CC(C)(O)C1)C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI Key: InChIKey=MVBAUCNDHYCLIO-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 213539   
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213539
PNG
(US9278981, 131)
Show SMILES Cc1ccc(cn1)-c1cc(cnc1N1CC(C)(O)C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H21F3N4O3/c1-14-3-4-15(10-27-14)19-9-16(11-28-20(19)30-12-22(2,32)13-30)21(31)29-17-5-7-18(8-6-17)33-23(24,25)26/h3-11,32H,12-13H2,1-2H3,(H,29,31)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.30n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The assay plates were prepared by addition of 50 nL per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition...


US Patent US9278981 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1HRD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213539
PNG
(US9278981, 131)
Show SMILES Cc1ccc(cn1)-c1cc(cnc1N1CC(C)(O)C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H21F3N4O3/c1-14-3-4-15(10-27-14)19-9-16(11-28-20(19)30-12-22(2,32)13-30)21(31)29-17-5-7-18(8-6-17)33-23(24,25)26/h3-11,32H,12-13H2,1-2H3,(H,29,31)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8.40n/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 uL of the compound pre-...


US Patent US9278981 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1HRD
More data for this
Ligand-Target Pair