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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50006103   
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))
BDBM50496943
PNG
(CHEMBL3236471)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
Show InChI InChI=1S/C19H17FN4O4S/c1-3-8-29(26,27)23-17-7-5-15(20)18(14(17)10-21)28-12-4-6-16-13(9-12)19(25)24(2)11-22-16/h4-7,9,11,23H,3,8H2,1-2H3
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n/an/a 0.200n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496941
PNG
(CHEMBL3236463)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
Show InChI InChI=1S/C19H18ClN5O3S/c1-3-8-29(27,28)24-17-7-5-15(20)18(14(17)10-21)23-12-4-6-16-13(9-12)19(26)25(2)11-22-16/h4-7,9,11,23-24H,3,8H2,1-2H3
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n/an/a 0.200n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496954
PNG
(CHEMBL3236470)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
Show InChI InChI=1S/C19H17ClN4O4S/c1-3-8-29(26,27)23-17-7-5-15(20)18(14(17)10-21)28-12-4-6-16-13(9-12)19(25)24(2)11-22-16/h4-7,9,11,23H,3,8H2,1-2H3
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n/an/a 0.200n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496946
PNG
(CHEMBL3236464)
Show SMILES CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
Show InChI InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496948
PNG
(CHEMBL3236472)
Show SMILES CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
Show InChI InChI=1S/C19H18N4O4S/c1-3-9-28(25,26)22-17-5-4-6-18(15(17)11-20)27-13-7-8-16-14(10-13)19(24)23(2)12-21-16/h4-8,10,12,22H,3,9H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50430022
PNG
(CHEMBL2144069)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ccc2ncn(C)c(=O)c2c1
Show InChI InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
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MCE
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n/an/a 0.600n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496939
PNG
(CHEMBL3236198)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl
Show InChI InChI=1S/C18H18ClFN4O3S/c1-3-8-28(26,27)23-15-7-5-13(20)17(16(15)19)22-11-4-6-14-12(9-11)18(25)24(2)10-21-14/h4-7,9-10,22-23H,3,8H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496940
PNG
(CHEMBL3236459)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(-c4cnn(C)c4)c(=O)c3c2)c1Cl
Show InChI InChI=1S/C21H20ClFN6O3S/c1-3-8-33(31,32)27-18-7-5-16(23)20(19(18)22)26-13-4-6-17-15(9-13)21(30)29(12-24-17)14-10-25-28(2)11-14/h4-7,9-12,26-27H,3,8H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496937
PNG
(CHEMBL3233047)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
Show InChI InChI=1S/C19H20ClFN4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496944
PNG
(CHEMBL3236193)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncncc3c2)c1Cl
Show InChI InChI=1S/C17H16ClFN4O2S/c1-2-7-26(24,25)23-15-6-4-13(19)17(16(15)18)22-12-3-5-14-11(8-12)9-20-10-21-14/h3-6,8-10,22-23H,2,7H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496942
PNG
(CHEMBL3236467)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1Cl
Show InChI InChI=1S/C19H20ClFN4O3S/c1-4-9-29(27,28)23-16-8-6-14(21)18(17(16)20)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496935
PNG
(CHEMBL3236196)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(NC)c3c2)c1Cl
Show InChI InChI=1S/C18H19ClFN5O2S/c1-3-8-28(26,27)25-15-7-5-13(20)17(16(15)19)24-11-4-6-14-12(9-11)18(21-2)23-10-22-14/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,22,23)
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n/an/a 11n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496952
PNG
(CHEMBL3236466)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
Show InChI InChI=1S/C19H20F2N4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3
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n/an/a 11n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496936
PNG
(CHEMBL3236462)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
Show InChI InChI=1S/C18H18ClFN4O3S/c1-3-8-28(26,27)23-15-7-5-13(19)17(16(15)20)22-11-4-6-14-12(9-11)18(25)24(2)10-21-14/h4-7,9-10,22-23H,3,8H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496938
PNG
(CHEMBL3236195)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(OC)c3c2)c1Cl
Show InChI InChI=1S/C18H18ClFN4O3S/c1-3-8-28(25,26)24-15-7-5-13(20)17(16(15)19)23-11-4-6-14-12(9-11)18(27-2)22-10-21-14/h4-7,9-10,23-24H,3,8H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496933
PNG
(CHEMBL3236460)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)c1Cl
Show InChI InChI=1S/C24H22ClFN4O3S/c1-2-12-34(32,33)29-21-11-9-19(26)23(22(21)25)28-17-8-10-20-18(13-17)24(31)30(15-27-20)14-16-6-4-3-5-7-16/h3-11,13,15,28-29H,2,12,14H2,1H3
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n/an/a 17n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496951
PNG
(CHEMBL3236461)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
Show InChI InChI=1S/C18H18F2N4O3S/c1-3-8-28(26,27)23-15-7-5-13(19)17(16(15)20)22-11-4-6-14-12(9-11)18(25)24(2)10-21-14/h4-7,9-10,22-23H,3,8H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496932
PNG
(CHEMBL3236194)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3nccnc3c2)c1Cl
Show InChI InChI=1S/C17H16ClFN4O2S/c1-2-9-26(24,25)23-14-6-4-12(19)17(16(14)18)22-11-3-5-13-15(10-11)21-8-7-20-13/h3-8,10,22-23H,2,9H2,1H3
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n/an/a 25n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496934
PNG
(CHEMBL3236468)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1F
Show InChI InChI=1S/C20H22F2N4O3S/c1-4-10-30(28,29)24-17-9-7-15(21)19(18(17)22)26(5-2)13-6-8-16-14(11-13)20(27)25(3)12-23-16/h6-9,11-12,24H,4-5,10H2,1-3H3
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n/an/a 26n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496947
PNG
(CHEMBL3236469)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1Cl
Show InChI InChI=1S/C20H22ClFN4O3S/c1-4-10-30(28,29)24-17-9-7-15(22)19(18(17)21)26(5-2)13-6-8-16-14(11-13)20(27)25(3)12-23-16/h6-9,11-12,24H,4-5,10H2,1-3H3
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n/an/a 30n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496950
PNG
(CHEMBL3236192)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncncc3c2)c1F
Show InChI InChI=1S/C17H16F2N4O2S/c1-2-7-26(24,25)23-15-6-4-13(18)17(16(15)19)22-12-3-5-14-11(8-12)9-20-10-21-14/h3-6,8-10,22-23H,2,7H2,1H3
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n/an/a 33n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496945
PNG
(CHEMBL3236197)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(N(C)C)c3c2)c1Cl
Show InChI InChI=1S/C19H21ClFN5O2S/c1-4-9-29(27,28)25-16-8-6-14(21)18(17(16)20)24-12-5-7-15-13(10-12)19(26(2)3)23-11-22-15/h5-8,10-11,24-25H,4,9H2,1-3H3
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n/an/a 100n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496953
PNG
(CHEMBL3236191)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncccc3c2)c1F
Show InChI InChI=1S/C18H17F2N3O2S/c1-2-10-26(24,25)23-16-8-6-14(19)18(17(16)20)22-13-5-7-15-12(11-13)4-3-9-21-15/h3-9,11,22-23H,2,10H2,1H3
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n/an/a 314n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50496949
PNG
(CHEMBL3236465)
Show SMILES CCCS(=O)(=O)Nc1ccc(C)c(Nc2ccc3ncn(C)c(=O)c3c2)c1
Show InChI InChI=1S/C19H22N4O3S/c1-4-9-27(25,26)22-15-6-5-13(2)18(11-15)21-14-7-8-17-16(10-14)19(24)23(3)12-20-17/h5-8,10-12,21-22H,4,9H2,1-3H3
PDB
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n/an/a 851n/an/an/an/an/an/a



Array BioPharma, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length B-Raf V600E mutant (unknown origin)


Bioorg Med Chem Lett 24: 1923-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.007
BindingDB Entry DOI: 10.7270/Q2Q24368
More data for this
Ligand-Target Pair