Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) for PDB: 6CAD
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
University of Southern California

Curated by ChEMBL
LigandPNGBDBM50462182(CHEMBL4247506)
Show SMILES CC(C)n1nc(C#Cc2cccc3cc(ncc23)-c2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
Affinity DataIC50: 14nMAssay Description:Inhibition of full length FLAG-tagged BRAF V600E mutant (unknown origin) expressed in HEK293 cells assessed as decrease in MEK phosphorylation by imm...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
University of Southern California

Curated by ChEMBL
LigandPNGBDBM50462182(CHEMBL4247506)
Show SMILES CC(C)n1nc(C#Cc2cccc3cc(ncc23)-c2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
Affinity DataIC50: 65nMAssay Description:Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
University of Southern California

Curated by ChEMBL
LigandPNGBDBM50462182(CHEMBL4247506)
Show SMILES CC(C)n1nc(C#Cc2cccc3cc(ncc23)-c2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in cell proliferation incubated for 96 hrs by MTT assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB