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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase B-raf' and Ligand = 'BDBM50165870'   
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))
BDBM50165870
PNG
(CHEMBL3797403)
Show SMILES Fc1ccc(NS(=O)(=O)c2cn[nH]c2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26)
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n/an/a 0.200n/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))
BDBM50165870
PNG
(CHEMBL3797403)
Show SMILES Fc1ccc(NS(=O)(=O)c2cn[nH]c2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/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))
BDBM50165870
PNG
(CHEMBL3797403)
Show SMILES Fc1ccc(NS(=O)(=O)c2cn[nH]c2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26)
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PC cid
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PubMed
n/an/a 6n/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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50165870
PNG
(CHEMBL3797403)
Show SMILES Fc1ccc(NS(=O)(=O)c2cn[nH]c2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26)
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 807n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in 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