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SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccnn3c2)c1F

InChI Key: InChIKey=UKOHGWFGCFOXSV-UHFFFAOYSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50485090   
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))
BDBM50485090
PNG
(CHEMBL2030228)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccnn3c2)c1F
Show InChI InChI=1S/C16H15F2N5O3S/c1-2-7-27(25,26)22-12-4-3-11(17)14(15(12)18)16(24)21-10-8-19-13-5-6-20-23(13)9-10/h3-6,8-9,22H,2,7H2,1H3,(H,21,24)
PDB
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n/an/a 247n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-raf V600E mutant


Bioorg Med Chem Lett 22: 1165-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.092
BindingDB Entry DOI: 10.7270/Q2RB77GQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50485090
PNG
(CHEMBL2030228)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccnn3c2)c1F
Show InChI InChI=1S/C16H15F2N5O3S/c1-2-7-27(25,26)22-12-4-3-11(17)14(15(12)18)16(24)21-10-8-19-13-5-6-20-23(13)9-10/h3-6,8-9,22H,2,7H2,1H3,(H,21,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 247n/an/an/an/an/an/a



Array BioPharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 23: 5896-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.086
BindingDB Entry DOI: 10.7270/Q29889X1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50485090
PNG
(CHEMBL2030228)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccnn3c2)c1F
Show InChI InChI=1S/C16H15F2N5O3S/c1-2-7-27(25,26)22-12-4-3-11(17)14(15(12)18)16(24)21-10-8-19-13-5-6-20-23(13)9-10/h3-6,8-9,22H,2,7H2,1H3,(H,21,24)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 488n/an/an/an/an/an/a



Array BioPharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation


Bioorg Med Chem Lett 23: 5896-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.086
BindingDB Entry DOI: 10.7270/Q29889X1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50485090
PNG
(CHEMBL2030228)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccnn3c2)c1F
Show InChI InChI=1S/C16H15F2N5O3S/c1-2-7-27(25,26)22-12-4-3-11(17)14(15(12)18)16(24)21-10-8-19-13-5-6-20-23(13)9-10/h3-6,8-9,22H,2,7H2,1H3,(H,21,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 488n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-raf V600E mutant-mediated Erk phosphorylation in human Malme3 cells


Bioorg Med Chem Lett 22: 1165-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.092
BindingDB Entry DOI: 10.7270/Q2RB77GQ
More data for this
Ligand-Target Pair