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BDBM221688 US9314464, 9::US9593100, Compound 9

SMILES: COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1cc(Cl)cc(NS(C)(=O)=O)c1F)C(C)C

InChI Key: InChIKey=CMJCXYNUCSMDBY-UGPWUYPHNA-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 = 221688   
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM221688
PNG
(US9314464, 9 | US9593100, Compound 9)
Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1cc(Cl)cc(NS(C)(=O)=O)c1F)C(C)C
Show InChI InChI=1/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/s2
PDB
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
B-Raf (V600E; 4 μM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, ...


US Patent US9314464 (2016)


BindingDB Entry DOI: 10.7270/Q2J67FS0
More data for this
Ligand-Target Pair
BRAF/CRAF


(Homo sapiens (Human))
BDBM221688
PNG
(US9314464, 9 | US9593100, Compound 9)
Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1cc(Cl)cc(NS(C)(=O)=O)c1F)C(C)C
Show InChI InChI=1/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/s2
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PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


Eur J Med Chem 158: 144-166 (2018)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM221688
PNG
(US9314464, 9 | US9593100, Compound 9)
Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1cc(Cl)cc(NS(C)(=O)=O)c1F)C(C)C
Show InChI InChI=1/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/s2
PDB
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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 0.300n/an/an/an/an/an/a



Array BioPharma Inc

US Patent


Assay Description
B-Raf (V600E; 4 pM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2 final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgC...


US Patent US9593099 (2017)


Article DOI: 10.1021/jm031016d
BindingDB Entry DOI: 10.7270/Q2BV7JPK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM221688
PNG
(US9314464, 9 | US9593100, Compound 9)
Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1cc(Cl)cc(NS(C)(=O)=O)c1F)C(C)C
Show InChI InChI=1/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/s2
PDB
MMDB

NCI pathway
Reactome pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 0.300n/an/an/an/an/an/a



Array BioPharma Inc

US Patent


Assay Description
B-Raf (V600E; 4 pM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2 final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgC...


US Patent US9593100 (2017)


Article DOI: 10.1021/jm031016d
BindingDB Entry DOI: 10.7270/Q2765HDB
More data for this
Ligand-Target Pair