Compile Data Set for Download or QSAR
Found 11 Enz. Inhib. hit(s) for PDB: 4WO5
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataKi:  2.60nMAssay Description:Inhibition of B-RafMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf [V600E](Homo sapiens (Human))
Plexxikon

LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 13nMpH: 7.0 T: 2°CAssay Description:The in vitro kinase activities of wild type or mutants were determined by measuring phosphorylation of biotinylated-MEK protein using Perkin-Elmer s ...More data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 13nMAssay Description:Inhibition of N-terminal His-tagged BRAF V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 using bioti...More data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 13nMAssay Description:Inhibition of wild-type B-RafMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 44nMAssay Description:Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation by AlphaScreen assayMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 46nMAssay Description:Inhibition of b-Raf in human A375 cells assessed phosphorylation of ERKMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 160nMpH: 7.0 T: 2°CAssay Description:The in vitro kinase activities of wild type or mutants were determined by measuring phosphorylation of biotinylated-MEK protein using Perkin-Elmer s ...More data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 160nMAssay Description:Inhibition of B-Raf in presence of 100 uM ATPMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataIC50: 220nMAssay Description:Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assayMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataKd:  330nMAssay Description:Binding constant for BRAF kinase domainMore data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Takeda California Inc

Curated by ChEMBL
LigandPNGBDBM25617(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Affinity DataKd:  100nMAssay Description:Binding constant for BRAF(V600E) kinase domainMore data for this Ligand-Target Pair