Compile Data Set for Download or QSAR
Found 9 Enz. Inhib. hit(s) for PDB: 5HIE
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 0.400nMAssay Description:Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assayMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 0.800nMAssay Description:Inhibition of BRAF V600E mutant (unknown origin)More data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 1nMAssay Description:Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot methodMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 1nMAssay Description:Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assayMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 4nMAssay Description:Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation by Western blot analysisMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 6nMAssay Description:Competitive binding affinity to BRAF in human A375 cells after 15 mins in presence of ATP analogueMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 9.70nMAssay Description:Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...More data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataIC50: 11nMAssay Description:Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assayMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50428286(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
Affinity DataEC50:  529nMAssay Description:Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot methodMore data for this Ligand-Target Pair