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BDBM333747 1-(5-(1,3- difluoro-2- methylpropan- 2-yl) isoxazol- 3-yl)-3-(3-(6,7- dimethoxy- quinazolin- 4-yloxy)- 2-fluorophenyl) urea::US9730937, Example 297

SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(CF)CF)c3F)c2cc1OC

InChI Key: InChIKey=JCBDOZZLRNPJPB-UHFFFAOYSA-N

Data: 3 Kd

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 3 hits for monomerid = 333747   
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))
BDBM333747
PNG
(1-(5-(1,3- difluoro-2- methylpropan- 2-yl) isoxazo...)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(CF)CF)c3F)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-24(10-25,11-26)19-9-20(32-37-19)31-23(33)30-14-5-4-6-16(21(14)27)36-22-13-7-17(34-2)18(35-3)8-15(13)28-12-29-22/h4-9,12H,10-11H2,1-3H3,(H2,30,31,32,33)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a<250n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336....


US Patent US9730937 (2017)


BindingDB Entry DOI: 10.7270/Q2M32XVC
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM333747
PNG
(1-(5-(1,3- difluoro-2- methylpropan- 2-yl) isoxazo...)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(CF)CF)c3F)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-24(10-25,11-26)19-9-20(32-37-19)31-23(33)30-14-5-4-6-16(21(14)27)36-22-13-7-17(34-2)18(35-3)8-15(13)28-12-29-22/h4-9,12H,10-11H2,1-3H3,(H2,30,31,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a<250n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336....


US Patent US9730937 (2017)


BindingDB Entry DOI: 10.7270/Q2M32XVC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM333747
PNG
(1-(5-(1,3- difluoro-2- methylpropan- 2-yl) isoxazo...)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(CF)CF)c3F)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-24(10-25,11-26)19-9-20(32-37-19)31-23(33)30-14-5-4-6-16(21(14)27)36-22-13-7-17(34-2)18(35-3)8-15(13)28-12-29-22/h4-9,12H,10-11H2,1-3H3,(H2,30,31,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a<250n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336....


US Patent US9730937 (2017)


BindingDB Entry DOI: 10.7270/Q2M32XVC
More data for this
Ligand-Target Pair