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Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'willis' and Initial = 's'   
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))
BDBM50484231
PNG
(CHEMBL1822068)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
Show InChI InChI=1S/C17H17ClFN5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
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n/an/a 1.70n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484261
PNG
(CHEMBL1822246)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
Show InChI InChI=1S/C17H15BrF2N4O3S/c1-2-5-28(26,27)24-13-4-3-12(19)14(15(13)20)17(25)23-9-6-10-11(18)8-22-16(10)21-7-9/h3-4,6-8,24H,2,5H2,1H3,(H,21,22)(H,23,25)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484223
PNG
(CHEMBL1822241)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(Br)c3c2)c1F
Show InChI InChI=1S/C16H14BrF2N5O3S/c1-2-5-28(26,27)24-11-4-3-10(18)12(13(11)19)16(25)21-8-6-9-14(17)22-23-15(9)20-7-8/h3-4,6-7,24H,2,5H2,1H3,(H,21,25)(H,20,22,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591272
PNG
(CHEMBL5208956)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(C)c1F |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484234
PNG
(CHEMBL1822067)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
Show InChI InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591280
PNG
(CHEMBL5205456)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1F |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591283
PNG
(CHEMBL5190089)
Show SMILES CN(C(=O)[C@@H]1[C@H](O)CC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484698
PNG
(CHEMBL1945165)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
Show InChI InChI=1S/C16H15ClFN5O3S/c1-2-5-27(25,26)23-12-4-3-11(17)13(14(12)18)16(24)21-10-6-9-7-20-22-15(9)19-8-10/h3-4,6-8,23H,2,5H2,1H3,(H,21,24)(H,19,20,22)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591246
PNG
(CHEMBL5175531)
Show SMILES CN(C(=O)[C@@H]1CCC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591270
PNG
(CHEMBL5176919)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591285
PNG
(CHEMBL5191330)
Show SMILES CN(C(=O)[C@@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591248
PNG
(CHEMBL5206992)
Show SMILES CN(C(=O)[C@@H]1[C@H](O)CCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484703
PNG
(CHEMBL1945164)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F
Show InChI InChI=1S/C18H20F2N6O3S/c1-4-7-30(28,29)25-13-6-5-12(19)14(15(13)20)18(27)22-10-8-11-16(21-9-10)23-24-17(11)26(2)3/h5-6,8-9,25H,4,7H2,1-3H3,(H,22,27)(H,21,23,24)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591255
PNG
(CHEMBL5180095)
Show SMILES CC(C)N(C(=O)[C@@H]1CCCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591271
PNG
(CHEMBL5200410)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484246
PNG
(CHEMBL1822243)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C)c3c2)c1F
Show InChI InChI=1S/C17H17F2N5O3S/c1-3-6-28(26,27)24-13-5-4-12(18)14(15(13)19)17(25)21-10-7-11-9(2)22-23-16(11)20-8-10/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591273
PNG
(CHEMBL5205799)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1cccc(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591274
PNG
(CHEMBL5184660)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591279
PNG
(CHEMBL5191696)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1cccc(Cl)c1F |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484247
PNG
(CHEMBL1822110)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
Show InChI InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-12-4-3-11(17)13(14(12)18)16(24)21-10-6-9-7-20-22-15(9)19-8-10/h3-4,6-8,23H,2,5H2,1H3,(H,21,24)(H,19,20,22)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484234
PNG
(CHEMBL1822067)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
Show InChI InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484231
PNG
(CHEMBL1822068)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
Show InChI InChI=1S/C17H17ClFN5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591284
PNG
(CHEMBL5171679)
Show SMILES CCN(C(=O)[C@@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591251
PNG
(CHEMBL5206829)
Show SMILES CN(C(=O)[C@@H]1C[C@H](O)CN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591277
PNG
(CHEMBL5174463)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1cc(Cl)ccc1F |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591281
PNG
(CHEMBL5205767)
Show SMILES CN(C(=O)[C@@H]1C[C@H](O)C(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591252
PNG
(CHEMBL5192847)
Show SMILES CCN(C(=O)[C@@H]1C[C@H](O)CN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591258
PNG
(CHEMBL5173746)
Show SMILES CCN(C(=O)[C@H](C)Nc1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


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

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase theta


(Homo sapiens)
BDBM50591278
PNG
(CHEMBL5205617)
Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1cc(Cl)c(F)cc1F |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591276
PNG
(CHEMBL5195012)
Show SMILES CC(C)N(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484239
PNG
(CHEMBL1822078)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
Show InChI InChI=1S/C17H16F2N4O3S/c1-2-7-27(25,26)23-13-4-3-12(18)14(15(13)19)17(24)22-11-8-10-5-6-20-16(10)21-9-11/h3-6,8-9,23H,2,7H2,1H3,(H,20,21)(H,22,24)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484261
PNG
(CHEMBL1822246)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
Show InChI InChI=1S/C17H15BrF2N4O3S/c1-2-5-28(26,27)24-13-4-3-12(19)14(15(13)20)17(25)23-9-6-10-11(18)8-22-16(10)21-7-9/h3-4,6-8,24H,2,5H2,1H3,(H,21,22)(H,23,25)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484703
PNG
(CHEMBL1945164)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F
Show InChI InChI=1S/C18H20F2N6O3S/c1-4-7-30(28,29)25-13-6-5-12(19)14(15(13)20)18(27)22-10-8-11-16(21-9-10)23-24-17(11)26(2)3/h5-6,8-9,25H,4,7H2,1-3H3,(H,22,27)(H,21,23,24)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484223
PNG
(CHEMBL1822241)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(Br)c3c2)c1F
Show InChI InChI=1S/C16H14BrF2N5O3S/c1-2-5-28(26,27)24-11-4-3-10(18)12(13(11)19)16(25)21-8-6-9-14(17)22-23-15(9)20-7-8/h3-4,6-7,24H,2,5H2,1H3,(H,21,25)(H,20,22,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591259
PNG
(CHEMBL5186256)
Show SMILES CCN(C(=O)[C@H](C)Nc1nc(C)cc(C(C)C)c1C#N)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591275
PNG
(CHEMBL5186606)
Show SMILES CCN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484698
PNG
(CHEMBL1945165)
Show SMILES CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
Show InChI InChI=1S/C16H15ClFN5O3S/c1-2-5-27(25,26)23-12-4-3-11(17)13(14(12)18)16(24)21-10-6-9-7-20-22-15(9)19-8-10/h3-4,6-8,23H,2,5H2,1H3,(H,21,24)(H,19,20,22)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591247
PNG
(CHEMBL5206124)
Show SMILES CN(C(=O)[C@@H]1[C@@H](O)CCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484699
PNG
(CHEMBL1945163)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1F
Show InChI InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-11-4-3-10(17)13(14(11)18)16(24)22-9-6-12-15(19-7-9)21-8-20-12/h3-4,6-8,23H,2,5H2,1H3,(H,22,24)(H,19,20,21)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


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

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484247
PNG
(CHEMBL1822110)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
Show InChI InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-12-4-3-11(17)13(14(12)18)16(24)21-10-6-9-7-20-22-15(9)19-8-10/h3-4,6-8,23H,2,5H2,1H3,(H,21,24)(H,19,20,22)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591256
PNG
(CHEMBL5182333)
Show SMILES CCN(C(=O)[C@@H]1CCCN1c1nc(C)cc(C)c1C#N)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591253
PNG
(CHEMBL5174548)
Show SMILES CCN(C(=O)[C@H](CO)Nc1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484246
PNG
(CHEMBL1822243)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C)c3c2)c1F
Show InChI InChI=1S/C17H17F2N5O3S/c1-3-6-28(26,27)24-13-5-4-12(18)14(15(13)19)17(25)21-10-7-11-9(2)22-23-16(11)20-8-10/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484239
PNG
(CHEMBL1822078)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
Show InChI InChI=1S/C17H16F2N4O3S/c1-2-7-27(25,26)23-13-4-3-12(18)14(15(13)19)17(24)22-11-8-10-5-6-20-16(10)21-9-11/h3-6,8-9,23H,2,7H2,1H3,(H,20,21)(H,22,24)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
DNA polymerase theta


(Homo sapiens)
BDBM50591282
PNG
(CHEMBL5208232)
Show SMILES CCN(C(=O)[C@@H]1C[C@H](O)C(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484702
PNG
(CHEMBL1945020)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F
Show InChI InChI=1S/C15H15BrF2N4O3S/c1-2-5-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)21-8-6-9(16)14(19)20-7-8/h3-4,6-7,22H,2,5H2,1H3,(H2,19,20)(H,21,23)
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Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after...


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase theta


(Homo sapiens)
BDBM50591249
PNG
(CHEMBL5170837)
Show SMILES CN(C(=O)[C@@H]1C[C@@H](O)CN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01142
BindingDB Entry DOI: 10.7270/Q2Z03D46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50484234
PNG
(CHEMBL1822067)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
Show InChI InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
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n/an/a 150n/an/an/an/an/an/a



Array BioPharma

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis


ACS Med Chem Lett 2: 342-7 (2011)


Article DOI: 10.1021/ml200025q
BindingDB Entry DOI: 10.7270/Q2H134VM
More data for this
Ligand-Target Pair
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