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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase B-raf' and Ligand = 'BDBM50452149'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50452149
PNG
(CHEMBL4216073)
Show SMILES CC(=O)Nc1cn2cc(ccc2n1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C24H19F3N4O2/c1-14-6-8-19(29-23(33)16-4-3-5-18(10-16)24(25,26)27)11-20(14)17-7-9-22-30-21(28-15(2)32)13-31(22)12-17/h3-13H,1-2H3,(H,28,32)(H,29,33)
PDB
MMDB

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PC cid
PC sid
PDB
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Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus ...


Bioorg Med Chem Lett 27: 5221-5224 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.047
BindingDB Entry DOI: 10.7270/Q2SB4892
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50452149
PNG
(CHEMBL4216073)
Show SMILES CC(=O)Nc1cn2cc(ccc2n1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C24H19F3N4O2/c1-14-6-8-19(29-23(33)16-4-3-5-18(10-16)24(25,26)27)11-20(14)17-7-9-22-30-21(28-15(2)32)13-31(22)12-17/h3-13H,1-2H3,(H,28,32)(H,29,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 230n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation


Bioorg Med Chem Lett 27: 5221-5224 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.047
BindingDB Entry DOI: 10.7270/Q2SB4892
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)