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BDBM77796 US10245267, Example 248::US9694016, 248

SMILES: CCOc1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)cnc1C

InChI Key: InChIKey=LZXNILKTKRIYAA-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 = 77796   
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
B-RAF V600E


(Homo sapiens (Human))
BDBM77796
PNG
(US10245267, Example 248 | US9694016, 248)
Show SMILES CCOc1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)cnc1C
Show InChI InChI=1S/C25H25F3N4O3/c1-3-35-24-22(32-7-9-34-10-8-32)12-18(14-30-24)21-13-20(15-29-16(21)2)31-23(33)17-5-4-6-19(11-17)25(26,27)28/h4-6,11-15H,3,7-10H2,1-2H3,(H,31,33)
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 1.20n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM77796
PNG
(US10245267, Example 248 | US9694016, 248)
Show SMILES CCOc1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)cnc1C
Show InChI InChI=1S/C25H25F3N4O3/c1-3-35-24-22(32-7-9-34-10-8-32)12-18(14-30-24)21-13-20(15-29-16(21)2)31-23(33)17-5-4-6-19(11-17)25(26,27)28/h4-6,11-15H,3,7-10H2,1-2H3,(H,31,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2 final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US10245267 (2019)

More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM77796
PNG
(US10245267, Example 248 | US9694016, 248)
Show SMILES CCOc1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)cnc1C
Show InChI InChI=1S/C25H25F3N4O3/c1-3-35-24-22(32-7-9-34-10-8-32)12-18(14-30-24)21-13-20(15-29-16(21)2)31-23(33)17-5-4-6-19(11-17)25(26,27)28/h4-6,11-15H,3,7-10H2,1-2H3,(H,31,33)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2 final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US10245267 (2019)

More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM77796
PNG
(US10245267, Example 248 | US9694016, 248)
Show SMILES CCOc1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)cnc1C
Show InChI InChI=1S/C25H25F3N4O3/c1-3-35-24-22(32-7-9-34-10-8-32)12-18(14-30-24)21-13-20(15-29-16(21)2)31-23(33)17-5-4-6-19(11-17)25(26,27)28/h4-6,11-15H,3,7-10H2,1-2H3,(H,31,33)
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 0.400n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair