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Compile Data Set for Download or QSAR

Found 6056 hits with Last Name = 'dillon' and Initial = 'mp'   
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
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50257636
PNG
(5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
Show InChI InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
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1.00E+8n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of 5HT6 receptor


Bioorg Med Chem Lett 19: 1628-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.003
BindingDB Entry DOI: 10.7270/Q29023NX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50257636
PNG
(5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
Show InChI InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
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1.00E+8n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of 5HT3 receptor


Bioorg Med Chem Lett 19: 1628-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.003
BindingDB Entry DOI: 10.7270/Q29023NX
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50257636
PNG
(5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
Show InChI InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
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1.00E+8n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 19: 1628-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.003
BindingDB Entry DOI: 10.7270/Q29023NX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50257636
PNG
(5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
Show InChI InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
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1.00E+8n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of 5HT2A receptor


Bioorg Med Chem Lett 19: 1628-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.003
BindingDB Entry DOI: 10.7270/Q29023NX
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM87369
PNG
(US10245267, Example 704 | US9694016, 704)
Show SMILES CCNc1nc(cc(n1)-c1cc(NC(=O)c2cccc(c2)S(C)(=O)=O)ccc1C)N1CCOCC1
Show InChI InChI=1S/C25H29N5O4S/c1-4-26-25-28-22(16-23(29-25)30-10-12-34-13-11-30)21-15-19(9-8-17(21)2)27-24(31)18-6-5-7-20(14-18)35(3,32)33/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,31)(H,26,28,29)
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n/an/a 0.0200n/an/an/an/an/an/a



Bristol-Myers Squibb Company





Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM87369
PNG
(US10245267, Example 704 | US9694016, 704)
Show SMILES CCNc1nc(cc(n1)-c1cc(NC(=O)c2cccc(c2)S(C)(=O)=O)ccc1C)N1CCOCC1
Show InChI InChI=1S/C25H29N5O4S/c1-4-26-25-28-22(16-23(29-25)30-10-12-34-13-11-30)21-15-19(9-8-17(21)2)27-24(31)18-6-5-7-20(14-18)35(3,32)33/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,31)(H,26,28,29)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202851
PNG
(US10245267, Example 829 | US9242969, 204 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2sccc2n1
Show InChI InChI=1S/C25H21F3N4O2S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-35-21(20)23(31-22)32-8-10-34-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,29,33)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87817
PNG
(US10245267, Example 847 | US9694016, 847)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1cc(N2CCOCC2)c2nccn2n1
Show InChI InChI=1S/C25H23F2N5O2/c1-16-5-6-19(29-25(33)18-4-2-3-17(13-18)23(26)27)14-20(16)21-15-22(31-9-11-34-12-10-31)24-28-7-8-32(24)30-21/h2-8,13-15,23H,9-12H2,1H3,(H,29,33)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM202851
PNG
(US10245267, Example 829 | US9242969, 204 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2sccc2n1
Show InChI InChI=1S/C25H21F3N4O2S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-35-21(20)23(31-22)32-8-10-34-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,29,33)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM87817
PNG
(US10245267, Example 847 | US9694016, 847)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1cc(N2CCOCC2)c2nccn2n1
Show InChI InChI=1S/C25H23F2N5O2/c1-16-5-6-19(29-25(33)18-4-2-3-17(13-18)23(26)27)14-20(16)21-15-22(31-9-11-34-12-10-31)24-28-7-8-32(24)30-21/h2-8,13-15,23H,9-12H2,1H3,(H,29,33)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202729
PNG
(US10245267, Example 75 | US9242969, 75 | US9694016...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1
Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202729
PNG
(US10245267, Example 75 | US9242969, 75 | US9694016...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1
Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM202729
PNG
(US10245267, Example 75 | US9242969, 75 | US9694016...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1
Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM202729
PNG
(US10245267, Example 75 | US9242969, 75 | US9694016...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1
Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202850
PNG
(US10245267, Example 824 | US9242969, 203 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cn2ccnc2c(n1)N1CCOCC1
Show InChI InChI=1S/C25H22F3N5O2/c1-16-5-6-19(30-24(34)17-3-2-4-18(13-17)25(26,27)28)14-20(16)21-15-33-8-7-29-22(33)23(31-21)32-9-11-35-12-10-32/h2-8,13-15H,9-12H2,1H3,(H,30,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM88127
PNG
(US10245267, Example 1162 | US9694016, 1162)
Show SMILES Cc1ccc(NC(=O)c2cnnc(c2)C2CC2)cc1-c1cc(OCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C26H29N5O4/c1-17-2-5-21(28-26(33)20-12-23(18-3-4-18)30-27-16-20)15-22(17)19-13-24(31-6-9-34-10-7-31)29-25(14-19)35-11-8-32/h2,5,12-16,18,32H,3-4,6-11H2,1H3,(H,28,33)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM202850
PNG
(US10245267, Example 824 | US9242969, 203 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cn2ccnc2c(n1)N1CCOCC1
Show InChI InChI=1S/C25H22F3N5O2/c1-16-5-6-19(30-24(34)17-3-2-4-18(13-17)25(26,27)28)14-20(16)21-15-33-8-7-29-22(33)23(31-21)32-9-11-35-12-10-32/h2-8,13-15H,9-12H2,1H3,(H,30,34)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM88127
PNG
(US10245267, Example 1162 | US9694016, 1162)
Show SMILES Cc1ccc(NC(=O)c2cnnc(c2)C2CC2)cc1-c1cc(OCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C26H29N5O4/c1-17-2-5-21(28-26(33)20-12-23(18-3-4-18)30-27-16-20)15-22(17)19-13-24(31-6-9-34-10-7-31)29-25(14-19)35-11-8-32/h2,5,12-16,18,32H,3-4,6-11H2,1H3,(H,28,33)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87829
PNG
(US10245267, Example 857 | US9694016, 857)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc2CCS(=O)(=O)c2c(n1)N1CCOCC1
Show InChI InChI=1S/C25H23F3N4O4S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-37(34,35)21(20)23(31-22)32-8-10-36-11-9-32/h2-6,13-14H,7-12H2,1H3,(H,29,33)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87741
PNG
(US10245267, Example 777 | US9694016, 777)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(C)(C)C#N)cc1-c1cc(nc(OC2CNC2)n1)N1CCOCC1
Show InChI InChI=1S/C28H31N7O3/c1-18-4-5-20(32-26(36)19-6-7-31-24(12-19)28(2,3)17-29)13-22(18)23-14-25(35-8-10-37-11-9-35)34-27(33-23)38-21-15-30-16-21/h4-7,12-14,21,30H,8-11,15-16H2,1-3H3,(H,32,36)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87369
PNG
(US10245267, Example 704 | US9694016, 704)
Show SMILES CCNc1nc(cc(n1)-c1cc(NC(=O)c2cccc(c2)S(C)(=O)=O)ccc1C)N1CCOCC1
Show InChI InChI=1S/C25H29N5O4S/c1-4-26-25-28-22(16-23(29-25)30-10-12-34-13-11-30)21-15-19(9-8-17(21)2)27-24(31)18-6-5-7-20(14-18)35(3,32)33/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,31)(H,26,28,29)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM87829
PNG
(US10245267, Example 857 | US9694016, 857)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc2CCS(=O)(=O)c2c(n1)N1CCOCC1
Show InChI InChI=1S/C25H23F3N4O4S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-37(34,35)21(20)23(31-22)32-8-10-36-11-9-32/h2-6,13-14H,7-12H2,1H3,(H,29,33)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM87369
PNG
(US10245267, Example 704 | US9694016, 704)
Show SMILES CCNc1nc(cc(n1)-c1cc(NC(=O)c2cccc(c2)S(C)(=O)=O)ccc1C)N1CCOCC1
Show InChI InChI=1S/C25H29N5O4S/c1-4-26-25-28-22(16-23(29-25)30-10-12-34-13-11-30)21-15-19(9-8-17(21)2)27-24(31)18-6-5-7-20(14-18)35(3,32)33/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,31)(H,26,28,29)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM87741
PNG
(US10245267, Example 777 | US9694016, 777)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(C)(C)C#N)cc1-c1cc(nc(OC2CNC2)n1)N1CCOCC1
Show InChI InChI=1S/C28H31N7O3/c1-18-4-5-20(32-26(36)19-6-7-31-24(12-19)28(2,3)17-29)13-22(18)23-14-25(35-8-10-37-11-9-35)34-27(33-23)38-21-15-30-16-21/h4-7,12-14,21,30H,8-11,15-16H2,1-3H3,(H,32,36)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202697
PNG
(US10245267, Example 42 | US9242969, 43)
Show SMILES CC(=C)c1cc(nc(n1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C)N1CCOCC1
Show InChI InChI=1S/C26H25F3N4O2/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/h4-8,13-15H,1,9-12H2,2-3H3,(H,30,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM81120
PNG
(US10245267, Example 413 | US9694016, 413)
Show SMILES Cn1cc(cc(N2CCOCC2)c1=O)-c1cc(NC(=O)c2ccnc(c2)C(F)(F)F)ccc1Cl
Show InChI InChI=1S/C23H20ClF3N4O3/c1-30-13-15(10-19(22(30)33)31-6-8-34-9-7-31)17-12-16(2-3-18(17)24)29-21(32)14-4-5-28-20(11-14)23(25,26)27/h2-5,10-13H,6-9H2,1H3,(H,29,32)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM88121
PNG
(US10245267, Example 1157 | US9694016, 1157)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C2CC2)cc1-c1cc(OCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C27H30N4O4/c1-18-2-5-22(29-27(33)20-6-7-28-24(14-20)19-3-4-19)17-23(18)21-15-25(31-8-11-34-12-9-31)30-26(16-21)35-13-10-32/h2,5-7,14-17,19,32H,3-4,8-13H2,1H3,(H,29,33)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM81120
PNG
(US10245267, Example 413 | US9694016, 413)
Show SMILES Cn1cc(cc(N2CCOCC2)c1=O)-c1cc(NC(=O)c2ccnc(c2)C(F)(F)F)ccc1Cl
Show InChI InChI=1S/C23H20ClF3N4O3/c1-30-13-15(10-19(22(30)33)31-6-8-34-9-7-31)17-12-16(2-3-18(17)24)29-21(32)14-4-5-28-20(11-14)23(25,26)27/h2-5,10-13H,6-9H2,1H3,(H,29,32)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (Human))
BDBM88121
PNG
(US10245267, Example 1157 | US9694016, 1157)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C2CC2)cc1-c1cc(OCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C27H30N4O4/c1-18-2-5-22(29-27(33)20-6-7-28-24(14-20)19-3-4-19)17-23(18)21-15-25(31-8-11-34-12-9-31)30-26(16-21)35-13-10-32/h2,5-7,14-17,19,32H,3-4,8-13H2,1H3,(H,29,33)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
C-RAF


(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)
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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)


BindingDB Entry DOI: 10.7270/Q2MC8X6W
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202658
PNG
(US10245267, Example 3 | US9242969, 3 | US9694016, ...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(nc(n1)N1CCOCC1)N1CCOCC1=O
Show InChI InChI=1S/C27H26F3N5O4/c1-17-5-6-20(31-25(37)18-3-2-4-19(13-18)27(28,29)30)14-21(17)22-15-23(35-9-12-39-16-24(35)36)33-26(32-22)34-7-10-38-11-8-34/h2-6,13-15H,7-12,16H2,1H3,(H,31,37)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202800
PNG
(US10245267, Example 147 | US9242969, 147 | US96940...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(N2CCOCC2)c(=O)n(CC#N)c1
Show InChI InChI=1S/C26H23F3N4O3/c1-17-5-6-21(31-24(34)18-3-2-4-20(13-18)26(27,28)29)15-22(17)19-14-23(32-9-11-36-12-10-32)25(35)33(16-19)8-7-30/h2-6,13-16H,8-12H2,1H3,(H,31,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(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)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM84292
PNG
(US10245267, Example 580 | US9694016, 580)
Show SMILES Cc1ccc(NC(=O)c2cc(ccn2)C(F)(F)F)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
Show InChI InChI=1S/C27H28F3N5O4/c1-17-2-3-19(32-25(36)23-14-18(4-7-31-23)27(28,29)30)15-21(17)22-16-24(35-8-12-38-13-9-35)26(34-33-22)39-20-5-10-37-11-6-20/h2-4,7,14-16,20H,5-6,8-13H2,1H3,(H,32,36)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM84273
PNG
(US10245267, Example 561 | US9694016, 561)
Show SMILES CCOc1nnc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)F)ccc1C
Show InChI InChI=1S/C25H26F2N4O3/c1-3-34-25-22(31-9-11-33-12-10-31)15-21(29-30-25)20-14-19(8-7-16(20)2)28-24(32)18-6-4-5-17(13-18)23(26)27/h4-8,13-15,23H,3,9-12H2,1-2H3,(H,28,32)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM81235
PNG
(US10245267, Example 519 | US9694016, 519)
Show SMILES CCn1c(cc(cc1=O)-c1cc(NC(=O)c2ccnc(c2)C(C)(F)F)ccc1C)N1CCOCC1
Show InChI InChI=1S/C26H28F2N4O3/c1-4-32-23(31-9-11-35-12-10-31)14-19(15-24(32)33)21-16-20(6-5-17(21)2)30-25(34)18-7-8-29-22(13-18)26(3,27)28/h5-8,13-16H,4,9-12H2,1-3H3,(H,30,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM81176
PNG
(US10245267, Example 475 | US9694016, 475)
Show SMILES CCC(F)(F)c1cc(ccn1)C(=O)Nc1ccc(C)c(c1)-c1cc(N2CCOCC2)n(C)c(=O)c1
Show InChI InChI=1S/C26H28F2N4O3/c1-4-26(27,28)22-13-18(7-8-29-22)25(34)30-20-6-5-17(2)21(16-20)19-14-23(31(3)24(33)15-19)32-9-11-35-12-10-32/h5-8,13-16H,4,9-12H2,1-3H3,(H,30,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM81177
PNG
(US10245267, Example 476 | US9694016, 476)
Show SMILES CCc1cc(ccn1)C(=O)Nc1ccc(C)c(c1)-c1cc(N2CCOCC2)n(C)c(=O)c1
Show InChI InChI=1S/C25H28N4O3/c1-4-20-13-18(7-8-26-20)25(31)27-21-6-5-17(2)22(16-21)19-14-23(28(3)24(30)15-19)29-9-11-32-12-10-29/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM81181
PNG
(US10245267, Example 480 | US9694016, 480)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C2(CC2)C#N)cc1-c1cc(N2CCOCC2)n(C)c(=O)c1
Show InChI InChI=1S/C27H27N5O3/c1-18-3-4-21(30-26(34)19-5-8-29-23(13-19)27(17-28)6-7-27)16-22(18)20-14-24(31(2)25(33)15-20)32-9-11-35-12-10-32/h3-5,8,13-16H,6-7,9-12H2,1-2H3,(H,30,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM81185
PNG
(US10245267, Example 484 | US9694016, 484)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1cc(N2CCOCC2)n(C)c(=O)c1
Show InChI InChI=1S/C25H25F2N3O3/c1-16-6-7-20(28-25(32)18-5-3-4-17(12-18)24(26)27)15-21(16)19-13-22(29(2)23(31)14-19)30-8-10-33-11-9-30/h3-7,12-15,24H,8-11H2,1-2H3,(H,28,32)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87846
PNG
(US10245267, Example 879 | US9694016, 871)
Show SMILES Cc1ncc(NC(=O)c2ccnc(c2)C(C)(F)F)cc1-c1cc(N2CCOCC2)c2nccn2n1
Show InChI InChI=1S/C24H23F2N7O2/c1-15-18(19-13-20(32-7-9-35-10-8-32)22-28-5-6-33(22)31-19)12-17(14-29-15)30-23(34)16-3-4-27-21(11-16)24(2,25)26/h3-6,11-14H,7-10H2,1-2H3,(H,30,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87824
PNG
(US10245267, Example 854 | US9694016, 854)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1nc2CCS(=O)(=O)c2c(n1)N1CCOCC1
Show InChI InChI=1S/C25H24F2N4O4S/c1-15-5-6-18(28-25(32)17-4-2-3-16(13-17)22(26)27)14-19(15)23-29-20-7-12-36(33,34)21(20)24(30-23)31-8-10-35-11-9-31/h2-6,13-14,22H,7-12H2,1H3,(H,28,32)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87785
PNG
(US10245267, Example 820 | US9694016, 820)
Show SMILES Cc1ncc(NC(=O)c2cc(on2)C2CC2)cc1-c1cc2[nH]cnc2c(n1)N1CCOCC1
Show InChI InChI=1S/C23H23N7O3/c1-13-16(8-15(11-24-13)27-23(31)19-10-20(33-29-19)14-2-3-14)17-9-18-21(26-12-25-18)22(28-17)30-4-6-32-7-5-30/h8-12,14H,2-7H2,1H3,(H,25,26)(H,27,31)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87794
PNG
(US10245267, Example 830 | US9694016, 830)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1
Show InChI InChI=1S/C25H22F3N5O2/c1-15-5-6-18(30-24(34)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-31-20-7-8-29-21(20)23(32-22)33-9-11-35-12-10-33/h2-8,13-14,29H,9-12H2,1H3,(H,30,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87803
PNG
(US10245267, Example 837 | US9694016, 837)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2n(C)ncc2n1
Show InChI InChI=1S/C25H23F3N6O2/c1-15-6-7-18(30-24(35)16-4-3-5-17(12-16)25(26,27)28)13-19(15)22-31-20-14-29-33(2)21(20)23(32-22)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM87818
PNG
(US10245267, Example 848 | US9694016, 848)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1cc(N2CCOCC2)c2nccn2c1
Show InChI InChI=1S/C26H24F2N4O2/c1-17-5-6-21(30-26(33)19-4-2-3-18(13-19)24(27)28)15-22(17)20-14-23(31-9-11-34-12-10-31)25-29-7-8-32(25)16-20/h2-8,13-16,24H,9-12H2,1H3,(H,30,33)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM77866
PNG
(US10245267, Example 307 | US9694016, 307)
Show SMILES CN(C)c1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)cnc1C
Show InChI InChI=1S/C25H26F3N5O2/c1-16-21(18-12-22(23(30-14-18)32(2)3)33-7-9-35-10-8-33)13-20(15-29-16)31-24(34)17-5-4-6-19(11-17)25(26,27)28/h4-6,11-15H,7-10H2,1-3H3,(H,31,34)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202722
PNG
(US10245267, Example 68 | US9242969, 68 | US9694016...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(C)(=O)=O)cc1-c1ccnc(c1)N1CCOCC1
Show InChI InChI=1S/C24H25N3O4S/c1-17-6-7-20(26-24(28)19-4-3-5-21(14-19)32(2,29)30)16-22(17)18-8-9-25-23(15-18)27-10-12-31-13-11-27/h3-9,14-16H,10-13H2,1-2H3,(H,26,28)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM202731
PNG
(US10245267, Example 77 | US9242969, 77 | US9694016...)
Show SMILES Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(nc(c1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C27H28F3N5O3/c1-18-23(16-22(17-31-18)32-26(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-9-37-10-6-34)33-25(15-20)35-7-11-38-12-8-35/h2-4,13-17H,5-12H2,1H3,(H,32,36)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(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)
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Bioorg Med Chem Lett 17: 5115-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.011
More data for this
Ligand-Target Pair
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