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BDBM333547 1-(5-tert- Butyl- isoxazol-3- yl)-3-(3-{6- [2-(1,1- dioxo-116- thiomorpholin- 4-yl)- ethoxy]-7- methoxy- quinazolin-4- yloxy}-phenyl)- urea::US9730937, Example 91

SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)c2cc1OCCN1CCS(=O)(=O)CC1

InChI Key: InChIKey=OMNXUANWTOWGKV-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 = 333547   
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))
BDBM333547
PNG
(1-(5-tert- Butyl- isoxazol-3- yl)-3-(3-{6- [2-(1,1...)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)c2cc1OCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C29H34N6O7S/c1-29(2,3)25-17-26(34-42-25)33-28(36)32-19-6-5-7-20(14-19)41-27-21-15-24(23(39-4)16-22(21)30-18-31-27)40-11-8-35-9-12-43(37,38)13-10-35/h5-7,14-18H,8-13H2,1-4H3,(H2,32,33,34,36)
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)

More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM333547
PNG
(1-(5-tert- Butyl- isoxazol-3- yl)-3-(3-{6- [2-(1,1...)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)c2cc1OCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C29H34N6O7S/c1-29(2,3)25-17-26(34-42-25)33-28(36)32-19-6-5-7-20(14-19)41-27-21-15-24(23(39-4)16-22(21)30-18-31-27)40-11-8-35-9-12-43(37,38)13-10-35/h5-7,14-18H,8-13H2,1-4H3,(H2,32,33,34,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a 375n/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)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM333547
PNG
(1-(5-tert- Butyl- isoxazol-3- yl)-3-(3-{6- [2-(1,1...)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C)c3)c2cc1OCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C29H34N6O7S/c1-29(2,3)25-17-26(34-42-25)33-28(36)32-19-6-5-7-20(14-19)41-27-21-15-24(23(39-4)16-22(21)30-18-31-27)40-11-8-35-9-12-43(37,38)13-10-35/h5-7,14-18H,8-13H2,1-4H3,(H2,32,33,34,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/a 375n/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)

More data for this
Ligand-Target Pair