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BDBM50165883 CHEMBL3797353

SMILES: CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F

InChI Key: InChIKey=QKCAIQUAPOMAIJ-UHFFFAOYSA-N

Data: 3 IC50  1 EC50

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 = 50165883   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50165883
PNG
(CHEMBL3797353)
Show SMILES CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C20H20F2N8O2S/c1-3-30(4-2)33(31,32)29-14-8-7-13(21)17(15(14)22)28-19-12(6-5-9-23-19)16-18-20(26-10-24-16)27-11-25-18/h5-11,29H,3-4H2,1-2H3,(H,23,28)(H,24,25,26,27)
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n/an/a 165n/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))
BDBM50165883
PNG
(CHEMBL3797353)
Show SMILES CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C20H20F2N8O2S/c1-3-30(4-2)33(31,32)29-14-8-7-13(21)17(15(14)22)28-19-12(6-5-9-23-19)16-18-20(26-10-24-16)27-11-25-18/h5-11,29H,3-4H2,1-2H3,(H,23,28)(H,24,25,26,27)
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n/an/a 57n/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))
BDBM50165883
PNG
(CHEMBL3797353)
Show SMILES CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C20H20F2N8O2S/c1-3-30(4-2)33(31,32)29-14-8-7-13(21)17(15(14)22)28-19-12(6-5-9-23-19)16-18-20(26-10-24-16)27-11-25-18/h5-11,29H,3-4H2,1-2H3,(H,23,28)(H,24,25,26,27)
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PubMed
n/an/a 603n/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))
BDBM50165883
PNG
(CHEMBL3797353)
Show SMILES CCN(CC)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C20H20F2N8O2S/c1-3-30(4-2)33(31,32)29-14-8-7-13(21)17(15(14)22)28-19-12(6-5-9-23-19)16-18-20(26-10-24-16)27-11-25-18/h5-11,29H,3-4H2,1-2H3,(H,23,28)(H,24,25,26,27)
PDB
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PubMed
n/an/an/an/a 9.91E+3n/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