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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'feringa' and Initial = 'bl'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516619
PNG
(CHEMBL4547542)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N/c4ccc(C)cc4)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O2/c1-11-3-5-12(6-4-11)26-27-16-8-7-15(22)17(18(16)23)20(30)25-13-9-14-19(24-10-13)28-29-21(14)31-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26-
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n/an/a 9n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 9.60n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BRAF V600E mutant using MEK1 as substrate measured after 1 hr by Western blot analysis


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484216
PNG
(CHEMBL1822256)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12
Show InChI InChI=1S/C20H15F2N5O4S/c1-31-20-13-9-11(10-23-18(13)25-26-20)24-19(28)16-14(21)7-8-15(17(16)22)27-32(29,30)12-5-3-2-4-6-12/h2-10,27H,1H3,(H,24,28)(H,23,25,26)
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n/an/a 22n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BRAF V600E mutant using MEK1 as substrate measured after 1 hr by Western blot analysis


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516609
PNG
(CHEMBL4445595)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N\c4ccc(C)cc4)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O2/c1-11-3-5-12(6-4-11)26-27-16-8-7-15(22)17(18(16)23)20(30)25-13-9-14-19(24-10-13)28-29-21(14)31-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26+
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n/an/a 32n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516607
PNG
(CHEMBL4530882)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N\c4ccc(OC)cc4)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O3/c1-31-13-5-3-11(4-6-13)26-27-16-8-7-15(22)17(18(16)23)20(30)25-12-9-14-19(24-10-12)28-29-21(14)32-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26+
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n/an/a 92n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516620
PNG
(CHEMBL4557039)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3cccc(c3)\N=N\c3ccc(OC)cc3)cc12
Show InChI InChI=1S/C21H18N6O3/c1-29-17-8-6-14(7-9-17)24-25-15-5-3-4-13(10-15)20(28)23-16-11-18-19(22-12-16)26-27-21(18)30-2/h3-12H,1-2H3,(H,23,28)(H,22,26,27)/b25-24+
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n/an/a 100n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516612
PNG
(CHEMBL4527473)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N/c4ccccc4)c3F)cc12
Show InChI InChI=1S/C20H14F2N6O2/c1-30-20-13-9-12(10-23-18(13)27-28-20)24-19(29)16-14(21)7-8-15(17(16)22)26-25-11-5-3-2-4-6-11/h2-10H,1H3,(H,24,29)(H,23,27,28)/b26-25-
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n/an/a 157n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516611
PNG
(CHEMBL4586188)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N\c4ccccc4OC)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O3/c1-31-16-6-4-3-5-14(16)26-27-15-8-7-13(22)17(18(15)23)20(30)25-11-9-12-19(24-10-11)28-29-21(12)32-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26+
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n/an/a 300n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516608
PNG
(CHEMBL4539692)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N\c4ccccc4F)c3F)cc12
Show InChI InChI=1S/C20H13F3N6O2/c1-31-20-11-8-10(9-24-18(11)28-29-20)25-19(30)16-13(22)6-7-15(17(16)23)27-26-14-5-3-2-4-12(14)21/h2-9H,1H3,(H,25,30)(H,24,28,29)/b27-26+
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n/an/a 320n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516618
PNG
(CHEMBL4546383)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N/c4ccccc4OC)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O3/c1-31-16-6-4-3-5-14(16)26-27-15-8-7-13(22)17(18(15)23)20(30)25-11-9-12-19(24-10-11)28-29-21(12)32-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26-
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n/an/a 360n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516613
PNG
(CHEMBL4441288)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3cccc(c3)\N=N/c3ccc(OC)cc3)cc12
Show InChI InChI=1S/C21H18N6O3/c1-29-17-8-6-14(7-9-17)24-25-15-5-3-4-13(10-15)20(28)23-16-11-18-19(22-12-16)26-27-21(18)30-2/h3-12H,1-2H3,(H,23,28)(H,22,26,27)/b25-24-
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n/an/a 450n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516605
PNG
(CHEMBL4519570)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N/c4ccc(OC)cc4)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O3/c1-31-13-5-3-11(4-6-13)26-27-16-8-7-15(22)17(18(16)23)20(30)25-12-9-14-19(24-10-12)28-29-21(14)32-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26-
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n/an/a 470n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516615
PNG
(CHEMBL4571674)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N/c4ccccc4C)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O2/c1-11-5-3-4-6-15(11)26-27-16-8-7-14(22)17(18(16)23)20(30)25-12-9-13-19(24-10-12)28-29-21(13)31-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26-
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n/an/a 540n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516617
PNG
(CHEMBL4448871)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N/c4ccccc4F)c3F)cc12
Show InChI InChI=1S/C20H13F3N6O2/c1-31-20-11-8-10(9-24-18(11)28-29-20)25-19(30)16-13(22)6-7-15(17(16)23)27-26-14-5-3-2-4-12(14)21/h2-9H,1H3,(H,25,30)(H,24,28,29)/b27-26-
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n/an/a 660n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516606
PNG
(CHEMBL4470156)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N\c4ccccc4)c3F)cc12
Show InChI InChI=1S/C20H14F2N6O2/c1-30-20-13-9-12(10-23-18(13)27-28-20)24-19(29)16-14(21)7-8-15(17(16)22)26-25-11-5-3-2-4-6-11/h2-10H,1H3,(H,24,29)(H,23,27,28)/b26-25+
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n/an/a 1.68E+3n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516616
PNG
(CHEMBL4588836)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N\c4ccccc4C)c3F)cc12
Show InChI InChI=1S/C21H16F2N6O2/c1-11-5-3-4-6-15(11)26-27-16-8-7-14(22)17(18(16)23)20(30)25-12-9-13-19(24-10-12)28-29-21(13)31-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26+
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n/an/a 1.70E+3n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516610
PNG
(CHEMBL4435526)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N\c4ccc(F)cc4)c3F)cc12
Show InChI InChI=1S/C20H13F3N6O2/c1-31-20-13-8-12(9-24-18(13)28-29-20)25-19(30)16-14(22)6-7-15(17(16)23)27-26-11-4-2-10(21)3-5-11/h2-9H,1H3,(H,25,30)(H,24,28,29)/b27-26+
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n/an/a 2.60E+3n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50516614
PNG
(CHEMBL4459079)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(\N=N/c4ccc(F)cc4)c3F)cc12
Show InChI InChI=1S/C20H13F3N6O2/c1-31-20-13-8-12(9-24-18(13)28-29-20)25-19(30)16-14(22)6-7-15(17(16)23)27-26-11-4-2-10(21)3-5-11/h2-9H,1H3,(H,25,30)(H,24,28,29)/b27-26-
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n/an/a 8.10E+3n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as subs...


Eur J Med Chem 179: 133-146 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.042
BindingDB Entry DOI: 10.7270/Q2DR2ZWX
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Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM50247676
PNG
(CHEMBL454173 | zearalenone)
Show SMILES C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1 |r,t:10|
Show InChI InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
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Article
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n/an/a 5.10E+4n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of soybean lipoxygenase-1 assessed as inhibition of conversion of linoleic acid into hydroperoxy eicosatetraenoic acid preincubated for 10...


Bioorg Med Chem 21: 5271-4 (2013)


Article DOI: 10.1016/j.bmc.2013.06.024
BindingDB Entry DOI: 10.7270/Q2K64KGS
More data for this
Ligand-Target Pair