Found 6 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase B-raf' and Ligand = 'BDBM50457446' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50457446
(CHEMBL4212692)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)| Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Albert Einstein College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of BRAF V600E mutant (unknown origin) by Z'-LYTE assay |
J Med Chem 61: 5775-5793 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01306
BindingDB Entry DOI: 10.7270/Q2J968ZT |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50457446
(CHEMBL4212692)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)| Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
National Research Centre (NRC ID: 60014618)
Curated by ChEMBL
| Assay Description
Inhibition of BRAF (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2020.115493
BindingDB Entry DOI: 10.7270/Q2VX0M3G |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50457446
(CHEMBL4212692)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)| Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Albert Einstein College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation after 2 hrs by ELISA |
J Med Chem 61: 5775-5793 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01306
BindingDB Entry DOI: 10.7270/Q2J968ZT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50457446
(CHEMBL4212692)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)| Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Albert Einstein College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of wild type BRAF (unknown origin) by Z'-LYTE assay |
J Med Chem 61: 5775-5793 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01306
BindingDB Entry DOI: 10.7270/Q2J968ZT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50457446
(CHEMBL4212692)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)| Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a |
Cullgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to DNA-tagged BRAF (unknown origin) by KINOMEscan assay |
J Med Chem 63: 4069-4080 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02083
BindingDB Entry DOI: 10.7270/Q2XD1511 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase B-raf
(Homo sapiens (Human)) | BDBM50457446
(CHEMBL4212692)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)| Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a |
Cullgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to DNA-tagged BRAF (unknown origin) V600E mutant by KINOMEscan assay |
J Med Chem 63: 4069-4080 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02083
BindingDB Entry DOI: 10.7270/Q2XD1511 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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