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Compile Data Set for Download or QSAR

Found 21 hits of Enz. Inhib. data with enzyme = 'C-Raf TR (1-324)' and Substrate = 'MEK1 (K97R)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202665
PNG
(US10245267, Example 10 | US9242969, 10 | US9694016...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C27H28F3N5O3/c1-18-5-6-21(31-25(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)23-17-24(34-7-11-37-12-8-34)33-26(32-23)35-9-13-38-14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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UniChem
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US Patent
n/an/a 0.120n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202656
PNG
(US10245267, Example 1 | US9242969, 1 | US9694016, ...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(ncn1)N1CCOCC1
Show InChI InChI=1S/C23H21F3N4O2/c1-15-5-6-18(29-22(31)16-3-2-4-17(11-16)23(24,25)26)12-19(15)20-13-21(28-14-27-20)30-7-9-32-10-8-30/h2-6,11-14H,7-10H2,1H3,(H,29,31)
PDB

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PC sid
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Article
US Patent
n/an/a 0.140n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202696
PNG
(US10245267, Example 43 | US9242969, 42 | US9694016...)
Show SMILES CC(=C)c1cc(nc(n1)N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C26H25F3N4O2/c1-16(2)22-15-23(32-25(31-22)33-9-11-35-12-10-33)21-14-20(8-7-17(21)3)30-24(34)18-5-4-6-19(13-18)26(27,28)29/h4-8,13-15H,1,9-12H2,2-3H3,(H,30,34)
PDB

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PC sid
UniChem
Article
US Patent
n/an/a 0.140n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202772
PNG
(US10245267, Example 119 | US9242969, 119 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cn(C)c(=O)c(n1)N1CCOCC1
Show InChI InChI=1S/C24H23F3N4O3/c1-15-6-7-18(28-22(32)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-30(2)23(33)21(29-20)31-8-10-34-11-9-31/h3-7,12-14H,8-11H2,1-2H3,(H,28,32)
PDB

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US Patent
n/an/a 0.270n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202771
PNG
(US10245267, Example 118 | US9242969, 118 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cncc(n1)N1CCOCC1
Show InChI InChI=1S/C23H21F3N4O2/c1-15-5-6-18(28-22(31)16-3-2-4-17(11-16)23(24,25)26)12-19(15)20-13-27-14-21(29-20)30-7-9-32-10-8-30/h2-6,11-14H,7-10H2,1H3,(H,28,31)
PDB

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US Patent
n/an/a 0.310n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202718
PNG
(US10245267, Example 111 | US9242969, 64 | US969401...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(ccn1)N1CCOCC1
Show InChI InChI=1S/C24H22F3N3O2/c1-16-5-6-19(29-23(31)17-3-2-4-18(13-17)24(25,26)27)14-21(16)22-15-20(7-8-28-22)30-9-11-32-12-10-30/h2-8,13-15H,9-12H2,1H3,(H,29,31)
PDB

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US Patent
n/an/a 0.400n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202661
PNG
(US10245267, Example 6 | US9242969, 6 | US9694016, ...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(nc(n1)N1CCOCC1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C27H28F3N5O4S/c1-18-5-6-21(31-25(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)23-17-24(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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UniChem
Article
US Patent
n/an/a 0.410n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202845
PNG
(US10245267, Example 198 | US9242969, 198 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cnc(s1)N1CCOCC1
Show InChI InChI=1S/C22H20F3N3O2S/c1-14-5-6-17(27-20(29)15-3-2-4-16(11-15)22(23,24)25)12-18(14)19-13-26-21(31-19)28-7-9-30-10-8-28/h2-6,11-13H,7-10H2,1H3,(H,27,29)
PDB

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Article
US Patent
n/an/a 0.460n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202663
PNG
(US9242969, 8 | US9242969, 9 | US9694016, 8)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(nc(n1)N1CCS(=O)(=O)CC1)N1CCOCC1
Show InChI InChI=1S/C27H28F3N5O4S/c1-18-5-6-21(31-25(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)23-17-24(34-7-11-39-12-8-34)33-26(32-23)35-9-13-40(37,38)14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 0.510n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202717
PNG
(US10245267, Example 63 | US9242969, 63 | US9694016...)
Show SMILES Cc1ccc(cc1-c1ccnc(c1)N1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3N3O2/c1-16-5-6-18(23(31)29-20-4-2-3-19(15-20)24(25,26)27)13-21(16)17-7-8-28-22(14-17)30-9-11-32-12-10-30/h2-8,13-15H,9-12H2,1H3,(H,29,31)
PDB

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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 0.510n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202668
PNG
(US10245267, Example 13 | US9242969, 13 | US9694016...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(cc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C27H28F3N5O3/c1-18-5-6-21(31-26(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)25-32-23(34-7-11-37-12-8-34)17-24(33-25)35-9-13-38-14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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PC cid
PC sid
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Article
US Patent
n/an/a 0.530n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202666
PNG
(US10245267, Example 11 | US9242969, 11 | US9694016...)
Show SMILES Cc1ccc(cc1-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O3/c1-18-5-6-19(25(36)31-21-4-2-3-20(16-21)27(28,29)30)15-22(18)23-17-24(34-7-11-37-12-8-34)33-26(32-23)35-9-13-38-14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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US Patent
n/an/a 0.580n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202843
PNG
(US10245267, Example 196 | US9242969, 196 | US96940...)
Show SMILES COc1cc(nc(c1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C)N1CCOCC1
Show InChI InChI=1S/C25H24F3N3O3/c1-16-6-7-19(29-24(32)17-4-3-5-18(12-17)25(26,27)28)13-21(16)22-14-20(33-2)15-23(30-22)31-8-10-34-11-9-31/h3-7,12-15H,8-11H2,1-2H3,(H,29,32)
PDB

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PC sid
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Article
US Patent
n/an/a 0.620n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202698
PNG
(US10245267, Example 44 | US9242969, 44 | US9694016...)
Show SMILES CC(C)c1cc(nc(n1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C)N1CCOCC1
Show InChI InChI=1S/C26H27F3N4O2/c1-16(2)22-15-23(33-9-11-35-12-10-33)32-24(31-22)21-14-20(8-7-17(21)3)30-25(34)18-5-4-6-19(13-18)26(27,28)29/h4-8,13-16H,9-12H2,1-3H3,(H,30,34)
PDB

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PC sid
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Article
US Patent
n/an/a 0.710n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202669
PNG
(US10245267, Example 14 | US9242969, 14 | US9694016...)
Show SMILES Cc1ccc(cc1-c1nc(cc(n1)N1CCOCC1)N1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O3/c1-18-5-6-19(26(36)31-21-4-2-3-20(16-21)27(28,29)30)15-22(18)25-32-23(34-7-11-37-12-8-34)17-24(33-25)35-9-13-38-14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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PC sid
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US Patent
n/an/a 0.800n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202764
PNG
(US10245267, Example 64 | US9242969, 111 | US969401...)
Show SMILES Cc1ccc(cc1-c1cc(ccn1)N1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3N3O2/c1-16-5-6-17(23(31)29-19-4-2-3-18(14-19)24(25,26)27)13-21(16)22-15-20(7-8-28-22)30-9-11-32-12-10-30/h2-8,13-15H,9-12H2,1H3,(H,29,31)
PDB

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n/an/a 0.850n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM77059
PNG
(US10245267, Example 9 | US9694016, 9)
Show SMILES Cc1ccc(cc1-c1cc(nc(n1)N1CCS(=O)(=O)CC1)N1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O4S/c1-18-5-6-19(25(36)31-21-4-2-3-20(16-21)27(28,29)30)15-22(18)23-17-24(34-7-11-39-12-8-34)33-26(32-23)35-9-13-40(37,38)14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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n/an/a 0.900n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202699
PNG
(US10245267, Example 45 | US9242969, 45 | US9694016...)
Show SMILES CC(C)c1cc(nc(n1)N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C26H27F3N4O2/c1-16(2)22-15-23(32-25(31-22)33-9-11-35-12-10-33)21-14-20(8-7-17(21)3)30-24(34)18-5-4-6-19(13-18)26(27,28)29/h4-8,13-16H,9-12H2,1-3H3,(H,30,34)
PDB

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US Patent
n/an/a 1.02n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202662
PNG
(US10245267, Example 7 | US9242969, 7 | US9694016, ...)
Show SMILES Cc1ccc(cc1-c1cc(nc(n1)N1CCOCC1)N1CCS(=O)(=O)CC1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O4S/c1-18-5-6-19(25(36)31-21-4-2-3-20(16-21)27(28,29)30)15-22(18)23-17-24(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
PDB

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n/an/a 1.11n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202846
PNG
(US10245267, Example 199 | US9242969, 199 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1csc(n1)N1CCOCC1
Show InChI InChI=1S/C22H20F3N3O2S/c1-14-5-6-17(26-20(29)15-3-2-4-16(11-15)22(23,24)25)12-18(14)19-13-31-21(27-19)28-7-9-30-10-8-28/h2-6,11-13H,7-10H2,1H3,(H,26,29)
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 1.29n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-Raf TR (1-324)


(Homo sapiens (Human))
BDBM202657
PNG
(US9242969, 2 | US9694016, 2)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(C)(C)C#N)cc1-c1cc(ncn1)N1CCOCC1
Show InChI InChI=1S/C25H26N6O2/c1-17-4-5-19(30-24(32)18-6-7-27-22(12-18)25(2,3)15-26)13-20(17)21-14-23(29-16-28-21)31-8-10-33-11-9-31/h4-7,12-14,16H,8-11H2,1-3H3,(H,30,32)
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.95n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...


US Patent US9694016 (2017)


Article DOI: 10.1021/jm960022p
BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair