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Compile Data Set for Download or QSAR

Found 104 hits of ec50 data for polymerid = 1749,2857   
Target
(Institution)
LigandTarget
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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50038473
PNG
(CHEMBL3354844 | US9216981, 18)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccoc2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C20H13F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
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n/an/an/an/a 2n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/an/an/a 3n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of B-raf by cellular assay


Proc Natl Acad Sci USA 104: 19936-41 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197686
PNG
(US9216981, 14)
Show SMILES Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C23H16ClF2N7O2S/c1-12-14(24)5-2-6-17(12)36(34,35)33-16-8-7-15(25)20(18(16)26)32-22-13(4-3-9-27-22)19-21-23(30-10-28-19)31-11-29-21/h2-11,33H,1H3,(H,27,32)(H,28,29,30,31)
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n/an/an/an/a 6n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50165861
PNG
(CHEMBL1197798)
Show SMILES Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)
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n/an/an/an/a 22n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method


Bioorg Med Chem 24: 2215-34 (2016)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197676
PNG
(US9216981, 4)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccs2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C20H13F2N7O2S2/c21-12-5-6-13(29-33(30,31)14-4-2-8-32-14)15(22)17(12)28-19-11(3-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
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n/an/an/an/a 30n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197689
PNG
(US9216981, 17)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccsc2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C20H13F2N7O2S2/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
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n/an/an/an/a 40n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/an/an/a 40n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026676
PNG
(CHEMBL3335380)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4ccc(cc4)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O2/c1-13(31)27-20-12-17(9-10-26-20)32-16-7-8-19-18(11-16)29-21(30(19)2)28-15-5-3-14(4-6-15)22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,26,27,31)
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n/an/an/an/a 50n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026684
PNG
(CHEMBL3335376)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4ccc(cc4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(12-13-26-23)32-19-10-11-22-21(14-19)29-24(30(22)5)28-18-8-6-17(7-9-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/an/an/a 50n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026685
PNG
(CHEMBL3335373)
Show SMILES CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)c1
Show InChI InChI=1S/C24H25N5O2/c1-15(2)17-6-5-7-18(12-17)27-24-28-21-13-19(8-9-22(21)29(24)4)31-20-10-11-25-23(14-20)26-16(3)30/h5-15H,1-4H3,(H,27,28)(H,25,26,30)
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n/an/an/an/a 50n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197694
PNG
(US9216981, 23)
Show SMILES Cc1ccc(o1)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C21H15F2N7O3S/c1-11-4-7-15(33-11)34(31,32)30-14-6-5-13(22)18(16(14)23)29-20-12(3-2-8-24-20)17-19-21(27-9-25-17)28-10-26-19/h2-10,30H,1H3,(H,24,29)(H,25,26,27,28)
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n/an/an/an/a 60n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197701
PNG
(US9216981, 30)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccnc2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C21H14F2N8O2S/c22-14-5-6-15(31-34(32,33)12-3-1-7-24-9-12)16(23)18(14)30-20-13(4-2-8-25-20)17-19-21(28-10-26-17)29-11-27-19/h1-11,31H,(H,25,30)(H,26,27,28,29)
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n/an/an/an/a 70n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026677
PNG
(CHEMBL3335377)
Show SMILES CCc1ccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)cc1
Show InChI InChI=1S/C23H23N5O2/c1-4-16-5-7-17(8-6-16)26-23-27-20-13-18(9-10-21(20)28(23)3)30-19-11-12-24-22(14-19)25-15(2)29/h5-14H,4H2,1-3H3,(H,26,27)(H,24,25,29)
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n/an/an/an/a 80n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026692
PNG
(CHEMBL3335381)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cc(ccc4F)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C22H17F4N5O2/c1-12(32)28-20-11-15(7-8-27-20)33-14-4-6-19-18(10-14)30-21(31(19)2)29-17-9-13(22(24,25)26)3-5-16(17)23/h3-11H,1-2H3,(H,29,30)(H,27,28,32)
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n/an/an/an/a 90n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026693
PNG
(CHEMBL3335378)
Show SMILES CC(C)c1ccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)cc1
Show InChI InChI=1S/C24H25N5O2/c1-15(2)17-5-7-18(8-6-17)27-24-28-21-13-19(9-10-22(21)29(24)4)31-20-11-12-25-23(14-20)26-16(3)30/h5-15H,1-4H3,(H,27,28)(H,25,26,30)
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n/an/an/an/a 90n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026674
PNG
(CHEMBL3335386)
Show SMILES CC(C)N1CCN(CC(=O)Nc2cc(Oc3ccc4n(C)c(Nc5cc(ccc5F)C(F)(F)F)nc4c3)ccn2)CC1
Show InChI InChI=1S/C29H31F4N7O2/c1-18(2)40-12-10-39(11-13-40)17-27(41)37-26-16-21(8-9-34-26)42-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,35,36)(H,34,37,41)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026686
PNG
(CHEMBL3335384)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C32H40N6O2/c1-21(2)38-16-13-22(14-17-38)30(39)36-29-20-26(12-15-33-29)40-25-10-11-28-27(19-25)35-31(37(28)6)34-24-9-7-8-23(18-24)32(3,4)5/h7-12,15,18-22H,13-14,16-17H2,1-6H3,(H,34,35)(H,33,36,39)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026695
PNG
(CHEMBL3335372)
Show SMILES CCc1cccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)c1
Show InChI InChI=1S/C23H23N5O2/c1-4-16-6-5-7-17(12-16)26-23-27-20-13-18(8-9-21(20)28(23)3)30-19-10-11-24-22(14-19)25-15(2)29/h5-14H,4H2,1-3H3,(H,26,27)(H,24,25,29)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026683
PNG
(CHEMBL3335379)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O3/c1-13(31)27-20-12-17(9-10-26-20)32-16-7-8-19-18(11-16)29-21(30(19)2)28-14-3-5-15(6-4-14)33-22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,26,27,31)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026673
PNG
(CHEMBL3335387)
Show SMILES CCN1CCN(CC(=O)Nc2cc(Oc3ccc4n(C)c(Nc5cc(ccc5F)C(F)(F)F)nc4c3)ccn2)CC1
Show InChI InChI=1S/C28H29F4N7O2/c1-3-38-10-12-39(13-11-38)17-26(40)36-25-16-20(8-9-33-25)41-19-5-7-24-23(15-19)35-27(37(24)2)34-22-14-18(28(30,31)32)4-6-21(22)29/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,34,35)(H,33,36,40)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026675
PNG
(CHEMBL3335383)
Show SMILES CN1CCC(CC1)C(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C30H36N6O2/c1-30(2,3)21-7-6-8-22(17-21)32-29-33-25-18-23(9-10-26(25)36(29)5)38-24-11-14-31-27(19-24)34-28(37)20-12-15-35(4)16-13-20/h6-11,14,17-20H,12-13,15-16H2,1-5H3,(H,32,33)(H,31,34,37)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026678
PNG
(CHEMBL3335374)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(OC(F)(F)F)c4)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O3/c1-13(31)27-20-12-16(8-9-26-20)32-15-6-7-19-18(11-15)29-21(30(19)2)28-14-4-3-5-17(10-14)33-22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,26,27,31)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197696
PNG
(US9216981, 25)
Show SMILES Cc1cc(c(C)o1)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C22H17F2N7O3S/c1-11-8-16(12(2)34-11)35(32,33)31-15-6-5-14(23)19(17(15)24)30-21-13(4-3-7-25-21)18-20-22(28-9-26-18)29-10-27-20/h3-10,31H,1-2H3,(H,25,30)(H,26,27,28,29)
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n/an/an/an/a 100n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026681
PNG
(CHEMBL3335382)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(NC(=O)C4CCNCC4)c3)ccc12
Show InChI InChI=1S/C29H34N6O2/c1-29(2,3)20-6-5-7-21(16-20)32-28-33-24-17-22(8-9-25(24)35(28)4)37-23-12-15-31-26(18-23)34-27(36)19-10-13-30-14-11-19/h5-9,12,15-19,30H,10-11,13-14H2,1-4H3,(H,32,33)(H,31,34,36)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026680
PNG
(CHEMBL3335385)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cc(ccc4F)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C29H30F4N6O2/c1-17(2)39-12-9-18(10-13-39)27(40)37-26-16-21(8-11-34-26)41-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,35,36)(H,34,37,40)
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n/an/an/an/a 100n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197673
PNG
(US9216981, 1)
Show SMILES CC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C19H17F2N7O2S/c1-10(2)31(29,30)28-13-6-5-12(20)16(14(13)21)27-18-11(4-3-7-22-18)15-17-19(25-8-23-15)26-9-24-17/h3-10,28H,1-2H3,(H,22,27)(H,23,24,25,26)
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n/an/an/an/a 120n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197685
PNG
(US9216981, 13)
Show SMILES Fc1ccc(c(c1)C(F)(F)F)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C23H13F6N7O2S/c24-11-3-6-16(13(8-11)23(27,28)29)39(37,38)36-15-5-4-14(25)19(17(15)26)35-21-12(2-1-7-30-21)18-20-22(33-9-31-18)34-10-32-20/h1-10,36H,(H,30,35)(H,31,32,33,34)
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n/an/an/an/a 150n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197706
PNG
(US9216981, 35)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccccc2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C22H15F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h1-12,31H,(H,25,30)(H,26,27,28,29)
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n/an/an/an/a 160n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50072070
PNG
(CHEMBL3407504)
Show SMILES CNc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
Show InChI InChI=1S/C33H28N6O3/c1-20-14-17-25(28(34)31(20)42-24-16-15-22-19-36-33(35-2)37-26(22)18-24)30(40)27-29(21-10-6-4-7-11-21)38(3)39(32(27)41)23-12-8-5-9-13-23/h4-19H,34H2,1-3H3,(H,35,36,37)
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n/an/an/an/a 190n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-Raf in human MIAPaCa2 cells assessed as inhibition of MAPK signaling by immunoblot analysis


J Med Chem 58: 1426-41 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197715
PNG
(US9216981, 44)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C20H12ClF2N7O2S2/c21-13-5-6-14(33-13)34(31,32)30-12-4-3-11(22)17(15(12)23)29-19-10(2-1-7-24-19)16-18-20(27-8-25-16)28-9-26-18/h1-9,30H,(H,24,29)(H,25,26,27,28)
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n/an/an/an/a 200n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50165856
PNG
(CHEMBL3799342)
Show SMILES CC(C)(C)CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C21H21F2N7O2S/c1-21(2,3)9-33(31,32)30-14-7-6-13(22)17(15(14)23)29-19-12(5-4-8-24-19)16-18-20(27-10-25-16)28-11-26-18/h4-8,10-11,30H,9H2,1-3H3,(H,24,29)(H,25,26,27,28)
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n/an/an/an/a 202n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method


Bioorg Med Chem 24: 2215-34 (2016)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197674
PNG
(US9216981, 2)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C23H14F5N7O2S/c24-15-6-7-16(35-38(36,37)13-4-1-3-12(9-13)23(26,27)28)17(25)19(15)34-21-14(5-2-8-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33)
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n/an/an/an/a 230n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197690
PNG
(US9216981, 19)
Show SMILES Fc1ccc(NS(=O)(=O)C2CC2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C19H15F2N7O2S/c20-12-5-6-13(28-31(29,30)10-3-4-10)14(21)16(12)27-18-11(2-1-7-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-2,5-10,28H,3-4H2,(H,22,27)(H,23,24,25,26)
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n/an/an/an/a 250n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197677
PNG
(US9216981, 5)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C19H17F2N7O2S/c1-2-8-31(29,30)28-13-6-5-12(20)16(14(13)21)27-18-11(4-3-7-22-18)15-17-19(25-9-23-15)26-10-24-17/h3-7,9-10,28H,2,8H2,1H3,(H,22,27)(H,23,24,25,26)
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n/an/an/an/a 310n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197697
PNG
(US9216981, 26)
Show SMILES Cc1cc(c(o1)C(F)(F)F)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C22H14F5N7O3S/c1-10-7-14(19(37-10)22(25,26)27)38(35,36)34-13-5-4-12(23)17(15(13)24)33-20-11(3-2-6-28-20)16-18-21(31-8-29-16)32-9-30-18/h2-9,34H,1H3,(H,28,33)(H,29,30,31,32)
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n/an/an/an/a 330n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197683
PNG
(US9216981, 11)
Show SMILES Fc1ccc(NS(=O)(=O)C2CCCCC2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C22H21F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h4,7-13,31H,1-3,5-6H2,(H,25,30)(H,26,27,28,29)
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n/an/an/an/a 340n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197692
PNG
(US9216981, 21)
Show SMILES Fc1ccc(NS(=O)(=O)N2CCOCC2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C20H18F2N8O3S/c21-13-3-4-14(29-34(31,32)30-6-8-33-9-7-30)15(22)17(13)28-19-12(2-1-5-23-19)16-18-20(26-10-24-16)27-11-25-18/h1-5,10-11,29H,6-9H2,(H,23,28)(H,24,25,26,27)
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n/an/an/an/a 360n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026694
PNG
(CHEMBL3335375)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O2/c1-13(31)27-20-12-17(8-9-26-20)32-16-6-7-19-18(11-16)29-21(30(19)2)28-15-5-3-4-14(10-15)22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,26,27,31)
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n/an/an/an/a 400n/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay


ACS Med Chem Lett 5: 989-92 (2014)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197676
PNG
(US9216981, 4)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccs2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C20H13F2N7O2S2/c21-12-5-6-13(29-33(30,31)14-4-2-8-32-14)15(22)17(12)28-19-11(3-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
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n/an/an/an/a 402n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method


Bioorg Med Chem 24: 2215-34 (2016)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197703
PNG
(US9216981, 32)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccccc2Cl)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C22H14ClF2N7O2S/c23-13-5-1-2-6-16(13)35(33,34)32-15-8-7-14(24)19(17(15)25)31-21-12(4-3-9-26-21)18-20-22(29-10-27-18)30-11-28-20/h1-11,32H,(H,26,31)(H,27,28,29,30)
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n/an/an/an/a 440n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50075576
PNG
(CHEMBL3415554)
Show SMILES CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-3-27(25,26)23-10-5-13(19)15(14(20)6-10)16(24)12-8-22-17-11(12)4-9(18)7-21-17/h4-8,23H,2-3H2,1H3,(H,21,22)
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n/an/an/an/a<500n/an/an/an/a



UMR CNRS-Universit£ d'Orl£ans 7311

Curated by ChEMBL


Assay Description
Activation of tumorigenic wild type B-Raf in human IPC-298 cells with Ras mutation assessed as phosphorylation of ERK


J Med Chem 58: 1818-31 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197705
PNG
(US9216981, 34)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C22H13Cl2F2N7O2S/c23-12-4-1-5-15(16(12)24)36(34,35)33-14-7-6-13(25)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
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n/an/an/an/a 500n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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n/an/an/an/a 529n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method


Bioorg Med Chem 24: 2215-34 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197684
PNG
(US9216981, 12)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C23H14F5N7O3S/c24-15-7-8-16(35-39(36,37)13-5-3-12(4-6-13)38-23(26,27)28)17(25)19(15)34-21-14(2-1-9-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33)
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n/an/an/an/a 600n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197702
PNG
(US9216981, 31)
Show SMILES Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C23H17F2N7O2S/c1-13-5-2-3-7-17(13)35(33,34)32-16-9-8-15(24)20(18(16)25)31-22-14(6-4-10-26-22)19-21-23(29-11-27-19)30-12-28-21/h2-12,32H,1H3,(H,26,31)(H,27,28,29,30)
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n/an/an/an/a 670n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197691
PNG
(US9216981, 20)
Show SMILES Cc1nc(C)c(s1)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C21H16F2N8O2S2/c1-10-21(34-11(2)29-10)35(32,33)31-14-6-5-13(22)17(15(14)23)30-19-12(4-3-7-24-19)16-18-20(27-8-25-16)28-9-26-18/h3-9,31H,1-2H3,(H,24,30)(H,25,26,27,28)
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n/an/an/an/a 700n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197680
PNG
(US9216981, 8)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C22H13ClF3N7O2S/c23-11-3-6-16(14(25)8-11)36(34,35)33-15-5-4-13(24)19(17(15)26)32-21-12(2-1-7-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
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n/an/an/an/a 700n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50165873
PNG
(CHEMBL3800014)
Show SMILES Fc1ccc(NS(=O)(=O)CC(F)(F)F)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C18H12F5N7O2S/c19-10-3-4-11(30-33(31,32)6-18(21,22)23)12(20)14(10)29-16-9(2-1-5-24-16)13-15-17(27-7-25-13)28-8-26-15/h1-5,7-8,30H,6H2,(H,24,29)(H,25,26,27,28)
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n/an/an/an/a 713n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method


Bioorg Med Chem 24: 2215-34 (2016)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197700
PNG
(US9216981, 29)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccc(Cl)c2F)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C22H13ClF3N7O2S/c23-12-4-1-5-15(16(12)25)36(34,35)33-14-7-6-13(24)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
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n/an/an/an/a 720n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM197698
PNG
(US9216981, 27)
Show SMILES Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Show InChI InChI=1S/C23H16ClF2N7O2S/c1-12-4-2-6-14(24)21(12)36(34,35)33-16-8-7-15(25)19(17(16)26)32-22-13(5-3-9-27-22)18-20-23(30-10-28-18)31-11-29-20/h2-11,33H,1H3,(H,27,32)(H,28,29,30,31)
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n/an/an/an/a 760n/an/an/an/a



Medpacto, Inc.

US Patent


Assay Description
To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P...


US Patent US9216981 (2015)

More data for this
Ligand-Target Pair
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