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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase B-raf' and Ligand = 'BDBM50165886'   
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))
BDBM50165886
PNG
(CHEMBL3800002)
Show SMILES O[C@H]1CCN(C1)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F |r|
Show InChI InChI=1/C20H18F2N8O3S/c21-13-3-4-14(29-34(32,33)30-7-5-11(31)8-30)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29,31H,5,7-8H2,(H,23,28)(H,24,25,26,27)/t11-/s2
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n/an/a 9n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay


Bioorg Med Chem 24: 2215-34 (2016)


Article DOI: 10.1016/j.bmc.2016.03.055
BindingDB Entry DOI: 10.7270/Q21C1ZS0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50165886
PNG
(CHEMBL3800002)
Show SMILES O[C@H]1CCN(C1)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F |r|
Show InChI InChI=1/C20H18F2N8O3S/c21-13-3-4-14(29-34(32,33)30-7-5-11(31)8-30)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29,31H,5,7-8H2,(H,23,28)(H,24,25,26,27)/t11-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 122n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay


Bioorg Med Chem 24: 2215-34 (2016)


Article DOI: 10.1016/j.bmc.2016.03.055
BindingDB Entry DOI: 10.7270/Q21C1ZS0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50165886
PNG
(CHEMBL3800002)
Show SMILES O[C@H]1CCN(C1)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F |r|
Show InChI InChI=1/C20H18F2N8O3S/c21-13-3-4-14(29-34(32,33)30-7-5-11(31)8-30)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29,31H,5,7-8H2,(H,23,28)(H,24,25,26,27)/t11-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 201n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method


Bioorg Med Chem 24: 2215-34 (2016)


Article DOI: 10.1016/j.bmc.2016.03.055
BindingDB Entry DOI: 10.7270/Q21C1ZS0
More data for this
Ligand-Target Pair