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Compile Data Set for Download or QSAR

Found 126 hits with Last Name = 'barbosa' 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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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 26n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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 26n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Mus musculus)		BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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 28n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Flk1

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))		BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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 60n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR1

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5924
PNG
(BMS-387032 analog 14 | N-(5-{[(5-tert-butyl-1,3-ox...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccccc3)s2)o1
Show InChI InChI=1S/C19H21N3O2S2/c1-19(2,3)14-10-20-16(24-14)12-25-17-11-21-18(26-17)22-15(23)9-13-7-5-4-6-8-13/h4-8,10-11H,9,12H2,1-3H3,(H,21,22,23)
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n/an/a 3n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
 The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5668
PNG
(2-amino-5-thio-substituted thiazole 45 | BMS-38703...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
Show InChI InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)
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n/an/a 3n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5660
PNG
(2-amino-5-thio-substituted thiazole 25 | 2-aminoth...)
Show SMILES CC(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1
Show InChI InChI=1S/C13H17N3O2S2/c1-8(17)16-12-15-6-11(20-12)19-7-10-14-5-9(18-10)13(2,3)4/h5-6H,7H2,1-4H3,(H,15,16,17)
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n/an/a 5n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5930
PNG
(BMS-387032 analog 20 | N-(5-{[(5-tert-butyl-1,3-ox...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)CC3CCNCC3)s2)o1
Show InChI InChI=1S/C18H26N4O2S2/c1-18(2,3)13-9-20-15(24-13)11-25-16-10-21-17(26-16)22-14(23)8-12-4-6-19-7-5-12/h9-10,12,19H,4-8,11H2,1-3H3,(H,21,22,23)
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n/an/a 11n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176588
PNG
(3-acetamido-N-(3-cyano-5-methyl-4-(4-phenoxyphenyl...)
Show SMILES CC(=O)Nc1cccc(c1)C(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
Show InChI InChI=1S/C30H24N6O3/c1-19-27(35-30(38)21-7-6-8-24(15-21)33-20(2)37)18-36-29(19)28(22(16-31)17-32-36)34-23-11-13-26(14-12-23)39-25-9-4-3-5-10-25/h3-15,17-18,34H,1-2H3,(H,33,37)(H,35,38)
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n/an/a 14n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184822
PNG
(CHEMBL383671 | methyl 4-(4-fluoro-2-methyl-1H-indo...)
Show SMILES COC(=O)c1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C18H15FN4O3/c1-9-6-11-13(22-9)4-5-14(15(11)19)26-17-16-10(2)12(18(24)25-3)7-23(16)21-8-20-17/h4-8,22H,1-3H3
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n/an/a 17n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184818
PNG
(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methyl-6-...)
Show SMILES Cc1cc2c(F)c(Oc3ncnn4cc(OCCCN5CCCCC5)c(C)c34)ccc2[nH]1
Show InChI InChI=1S/C24H28FN5O2/c1-16-13-18-19(28-16)7-8-20(22(18)25)32-24-23-17(2)21(14-30(23)27-15-26-24)31-12-6-11-29-9-4-3-5-10-29/h7-8,13-15,28H,3-6,9-12H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176580
PNG
(1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrr...)
Show SMILES CNC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
Show InChI InChI=1S/C23H20N6O2/c1-15-20(28-23(30)25-2)14-29-22(15)21(16(12-24)13-26-29)27-17-8-10-19(11-9-17)31-18-6-4-3-5-7-18/h3-11,13-14,27H,1-2H3,(H2,25,28,30)
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n/an/a 18n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5934
PNG
(BMS-387032 analog 24 | N-(5-{[(5-tert-butyl-1,3-ox...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CC3)S(C)(=O)=O)s2)o1
Show InChI InChI=1S/C18H26N4O4S3/c1-18(2,3)13-9-19-14(26-13)11-27-15-10-20-17(28-15)21-16(23)12-5-7-22(8-6-12)29(4,24)25/h9-10,12H,5-8,11H2,1-4H3,(H,20,21,23)
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n/an/a 18n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184817
PNG
(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methyl-6-...)
Show SMILES Cc1cc2c(F)c(Oc3ncnn4cc(OCCCN5CCCC5)c(C)c34)ccc2[nH]1
Show InChI InChI=1S/C23H26FN5O2/c1-15-12-17-18(27-15)6-7-19(21(17)24)31-23-22-16(2)20(13-29(22)26-14-25-23)30-11-5-10-28-8-3-4-9-28/h6-7,12-14,27H,3-5,8-11H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184812
PNG
(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methyl-6-...)
Show SMILES CN1CCC(CCOc2cn3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3c2C)CC1
Show InChI InChI=1S/C24H28FN5O2/c1-15-12-18-19(28-15)4-5-20(22(18)25)32-24-23-16(2)21(13-30(23)27-14-26-24)31-11-8-17-6-9-29(3)10-7-17/h4-5,12-14,17,28H,6-11H2,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5923
PNG
(3-amino-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methy...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCN)s2)o1
Show InChI InChI=1S/C14H20N4O2S2/c1-14(2,3)9-6-16-11(20-9)8-21-12-7-17-13(22-12)18-10(19)4-5-15/h6-7H,4-5,8,15H2,1-3H3,(H,17,18,19)
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n/an/a 21n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5936
PNG
(4-amino-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methy...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)[C@@H]3CC[C@H](N)CC3)s2)o1 |r,wU:17.16,20.20,(-8.93,3.23,;-7.79,4.26,;-8.11,5.77,;-9.25,4.74,;-6.32,3.79,;-5.85,2.32,;-4.3,2.32,;-3.83,3.79,;-2.36,4.26,;-1.22,3.23,;.24,3.71,;.72,5.17,;2.26,5.17,;2.74,3.71,;4.2,3.23,;5.53,4,;5.53,5.54,;6.87,3.23,;6.87,1.69,;8.2,.92,;9.54,1.69,;10.87,.92,;9.54,3.23,;8.2,4,;1.49,2.8,;-5.07,4.69,)|
Show InChI InChI=1S/C18H26N4O2S2/c1-18(2,3)13-8-20-14(24-13)10-25-15-9-21-17(26-15)22-16(23)11-4-6-12(19)7-5-11/h8-9,11-12H,4-7,10,19H2,1-3H3,(H,21,22,23)/t11-,12+
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n/an/a 22n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176595
PNG
(CHEMBL377288 | ethyl 3-cyano-4-(4-(2-methoxyphenox...)
Show SMILES CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC)cc3)c2c1C
Show InChI InChI=1S/C25H22N4O4/c1-4-32-25(30)20-15-29-24(16(20)2)23(17(13-26)14-27-29)28-18-9-11-19(12-10-18)33-22-8-6-5-7-21(22)31-3/h5-12,14-15,28H,4H2,1-3H3
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n/an/a 23n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176569
PNG
(CHEMBL201389 | methyl 3-cyano-5-methyl-4-(4-phenox...)
Show SMILES COC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
Show InChI InChI=1S/C23H19N5O3/c1-15-20(27-23(29)30-2)14-28-22(15)21(16(12-24)13-25-28)26-17-8-10-19(11-9-17)31-18-6-4-3-5-7-18/h3-11,13-14,26H,1-2H3,(H,27,29)
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n/an/a 23n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184811
PNG
((R)-1-(2-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5...)
Show SMILES Cc1cc2c(F)c(Oc3ncnn4cc(OCCN5CC[C@H](O)C5)c(C)c34)ccc2[nH]1
Show InChI InChI=1S/C22H24FN5O3/c1-13-9-16-17(26-13)3-4-18(20(16)23)31-22-21-14(2)19(11-28(21)25-12-24-22)30-8-7-27-6-5-15(29)10-27/h3-4,9,11-12,15,26,29H,5-8,10H2,1-2H3/t15-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184816
PNG
(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyr...)
Show SMILES Cc1cc2c(F)c(Oc3ncnn4cc(O)c(C)c34)ccc2[nH]1
Show InChI InChI=1S/C16H13FN4O2/c1-8-5-10-11(20-8)3-4-13(14(10)17)23-16-15-9(2)12(22)6-21(15)19-7-18-16/h3-7,20,22H,1-2H3
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n/an/a 24n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176559
PNG
(1-(3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-m...)
Show SMILES COc1ccccc1Oc1ccc(Nc2c(cnn3cc(NC(=O)NCCN4CCOCC4)c(C)c23)C#N)cc1
Show InChI InChI=1S/C29H31N7O4/c1-20-24(34-29(37)31-11-12-35-13-15-39-16-14-35)19-36-28(20)27(21(17-30)18-32-36)33-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)38-2/h3-10,18-19,33H,11-16H2,1-2H3,(H2,31,34,37)
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n/an/a 24n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5683
PNG
(2-amino-5-thio-substituted thiazole 31 | BMS-38703...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)c3ccccc3)s2)o1
Show InChI InChI=1S/C18H19N3O2S2/c1-18(2,3)13-9-19-14(23-13)11-24-15-10-20-17(25-15)21-16(22)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,21,22)
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n/an/a 26n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176593
PNG
(1-(3-cyano-4-(4-(3-methoxyphenoxy)phenylamino)-5-m...)
Show SMILES COc1cccc(Oc2ccc(Nc3c(cnn4cc(NC(=O)NCCN5CCOCC5)c(C)c34)C#N)cc2)c1
Show InChI InChI=1S/C29H31N7O4/c1-20-26(34-29(37)31-10-11-35-12-14-39-15-13-35)19-36-28(20)27(21(17-30)18-32-36)33-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)38-2/h3-9,16,18-19,33H,10-15H2,1-2H3,(H2,31,34,37)
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n/an/a 29n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176592
PNG
(1-(3-cyano-4-(4-(2-fluorophenoxy)phenylamino)-5-me...)
Show SMILES Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4F)cc3)c12
Show InChI InChI=1S/C28H28FN7O3/c1-19-24(34-28(37)31-10-11-35-12-14-38-15-13-35)18-36-27(19)26(20(16-30)17-32-36)33-21-6-8-22(9-7-21)39-25-5-3-2-4-23(25)29/h2-9,17-18,33H,10-15H2,1H3,(H2,31,34,37)
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n/an/a 33n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176572
PNG
(1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrr...)
Show SMILES Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1S/C28H29N7O3/c1-20-25(33-28(36)30-11-12-34-13-15-37-16-14-34)19-35-27(20)26(21(17-29)18-31-35)32-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,32H,11-16H2,1H3,(H2,30,33,36)
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n/an/a 36n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184808
PNG
((S)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184813
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES COC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C20H21FN4O4/c1-11-6-14-15(24-11)4-5-16(18(14)21)29-20-19-12(2)17(7-25(19)23-10-22-20)28-9-13(26)8-27-3/h4-7,10,13,24,26H,8-9H2,1-3H3/t13-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176586
PNG
(CHEMBL202063 | N-(3-cyano-5-methyl-4-(4-phenoxyphe...)
Show SMILES Cc1c(NC(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1S/C28H21N5O2/c1-19-25(32-28(34)20-8-4-2-5-9-20)18-33-27(19)26(21(16-29)17-30-33)31-22-12-14-24(15-13-22)35-23-10-6-3-7-11-23/h2-15,17-18,31H,1H3,(H,32,34)
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n/an/a 42n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5932
PNG
(1-Methyl-N-[5-[[[5-(1,1-dimethylethyl)-2-oxazolyl]...)
Show SMILES CN1CCC(CC1)C(=O)Nc1ncc(SCc2ncc(o2)C(C)(C)C)s1
Show InChI InChI=1S/C18H26N4O2S2/c1-18(2,3)13-9-19-14(24-13)11-25-15-10-20-17(26-15)21-16(23)12-5-7-22(4)8-6-12/h9-10,12H,5-8,11H2,1-4H3,(H,20,21,23)
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n/an/a 43n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176567
PNG
(2-morpholinoethyl 3-cyano-4-(4-(2-methoxyphenoxy)p...)
Show SMILES COc1ccccc1Oc1ccc(Nc2c(cnn3cc(NC(=O)OCCN4CCOCC4)c(C)c23)C#N)cc1
Show InChI InChI=1S/C29H30N6O5/c1-20-24(33-29(36)39-16-13-34-11-14-38-15-12-34)19-35-28(20)27(21(17-30)18-31-35)32-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)37-2/h3-10,18-19,32H,11-16H2,1-2H3,(H,33,36)
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n/an/a 48n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/a 48n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5926
PNG
(BMS-387032 analog 16 | N-(5-{[(5-tert-butyl-1,3-ox...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)CC3CCCCC3)s2)o1
Show InChI InChI=1S/C19H27N3O2S2/c1-19(2,3)14-10-20-16(24-14)12-25-17-11-21-18(26-17)22-15(23)9-13-7-5-4-6-8-13/h10-11,13H,4-9,12H2,1-3H3,(H,21,22,23)
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n/an/a 50n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5928
PNG
((+/-)-N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]met...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCN3)s2)o1
Show InChI InChI=1S/C16H22N4O2S2/c1-16(2,3)11-7-18-12(22-11)9-23-13-8-19-15(24-13)20-14(21)10-5-4-6-17-10/h7-8,10,17H,4-6,9H2,1-3H3,(H,19,20,21)
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n/an/a 50n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176564
PNG
(2-morpholinoethyl 3-cyano-5-methyl-4-(4-phenoxyphe...)
Show SMILES Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1S/C28H28N6O4/c1-20-25(32-28(35)37-16-13-33-11-14-36-15-12-33)19-34-27(20)26(21(17-29)18-30-34)31-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,31H,11-16H2,1H3,(H,32,35)
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n/an/a 58n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50371875
PNG
(CHEMBL270996)
Show SMILES C[C@H](COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OC(=O)CN
Show InChI InChI=1S/C21H22FN5O4/c1-11-6-14-15(26-11)4-5-16(19(14)22)31-21-20-13(3)17(8-27(20)25-10-24-21)29-9-12(2)30-18(28)7-23/h4-6,8,10,12,26H,7,9,23H2,1-3H3/t12-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 51: 1976-80 (2008)


Article DOI: 10.1021/jm7013309
BindingDB Entry DOI: 10.7270/Q2GH9JTX
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184821
PNG
(CHEMBL206545 | N-(3-(4-(4-fluoro-2-methyl-1H-indol...)
Show SMILES Cc1cc2c(F)c(Oc3ncnn4cc(OCCCNS(C)(=O)=O)c(C)c34)ccc2[nH]1
Show InChI InChI=1S/C20H22FN5O4S/c1-12-9-14-15(25-12)5-6-16(18(14)21)30-20-19-13(2)17(10-26(19)23-11-22-20)29-8-4-7-24-31(3,27)28/h5-6,9-11,24-25H,4,7-8H2,1-3H3
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n/an/a 66n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176565
PNG
(CHEMBL202385 | ethyl 4-(4-benzylphenylamino)-3-cya...)
Show SMILES CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C
Show InChI InChI=1S/C25H22N4O2/c1-3-31-25(30)22-16-29-24(17(22)2)23(20(14-26)15-27-29)28-21-11-9-19(10-12-21)13-18-7-5-4-6-8-18/h4-12,15-16,28H,3,13H2,1-2H3
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n/an/a 68n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184809
PNG
(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-methyl-6-...)
Show SMILES Cc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)(=O)=O)c(C)c34)ccc2[nH]1
Show InChI InChI=1S/C20H21FN4O4S/c1-12-9-14-15(24-12)5-6-16(18(14)21)29-20-19-13(2)17(10-25(19)23-11-22-20)28-7-4-8-30(3,26)27/h5-6,9-11,24H,4,7-8H2,1-3H3
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n/an/a 70n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5933
PNG
(BMS-387032 analog 23 | N-(5-{[(5-tert-butyl-1,3-ox...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CCO)CC3)s2)o1
Show InChI InChI=1S/C19H28N4O3S2/c1-19(2,3)14-10-20-15(26-14)12-27-16-11-21-18(28-16)22-17(25)13-4-6-23(7-5-13)8-9-24/h10-11,13,24H,4-9,12H2,1-3H3,(H,21,22,25)
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n/an/a 74n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176576
PNG
(2-morpholinoethyl 3-cyano-4-(4-(3-methoxyphenoxy)p...)
Show SMILES COc1cccc(Oc2ccc(Nc3c(cnn4cc(NC(=O)OCCN5CCOCC5)c(C)c34)C#N)cc2)c1
Show InChI InChI=1S/C29H30N6O5/c1-20-26(33-29(36)39-15-12-34-10-13-38-14-11-34)19-35-28(20)27(21(17-30)18-31-35)32-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)37-2/h3-9,16,18-19,32H,10-15H2,1-2H3,(H,33,36)
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n/an/a 76n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184820
PNG
(CHEMBL205283 | methyl 5-methyl-4-(2-methyl-1H-indo...)
Show SMILES COC(=O)c1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3)c2c1C
Show InChI InChI=1S/C18H16N4O3/c1-10-6-12-7-13(4-5-15(12)21-10)25-17-16-11(2)14(18(23)24-3)8-22(16)20-9-19-17/h4-9,21H,1-3H3
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n/an/a 78n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM5929
PNG
((+/-)-N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]met...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCNC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-5-4-6-18-7-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/a 83n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176571
PNG
(CHEMBL201819 | N-(3-cyano-5-methyl-4-(4-phenoxyphe...)
Show SMILES CC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
Show InChI InChI=1S/C23H19N5O2/c1-15-21(26-16(2)29)14-28-23(15)22(17(12-24)13-25-28)27-18-8-10-20(11-9-18)30-19-6-4-3-5-7-19/h3-11,13-14,27H,1-2H3,(H,26,29)
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n/an/a 87n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50184814
PNG
(CHEMBL207842 | ethyl 4-(1H-indol-5-yloxy)-5-methyl...)
Show SMILES CCOC(=O)c1cn2ncnc(Oc3ccc4[nH]ccc4c3)c2c1C
Show InChI InChI=1S/C18H16N4O3/c1-3-24-18(23)14-9-22-16(11(14)2)17(20-10-21-22)25-13-4-5-15-12(8-13)6-7-19-15/h4-10,19H,3H2,1-2H3
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n/an/a 87n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Mus musculus)		BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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n/an/a 89n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Flk1

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176603
PNG
(CHEMBL380765 | ethyl 3-cyano-5-methyl-4-(4-phenoxy...)
Show SMILES CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
Show InChI InChI=1S/C24H20N4O3/c1-3-30-24(29)21-15-28-23(16(21)2)22(17(13-25)14-26-28)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-12,14-15,27H,3H2,1-2H3
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n/an/a 94n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50371877
PNG
(CHEMBL408443)
Show SMILES CC(C)C[C@@H](N)C(=O)O[C@H](C)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C25H30FN5O4/c1-13(2)8-18(27)25(32)34-15(4)11-33-21-10-31-23(16(21)5)24(28-12-29-31)35-20-7-6-19-17(22(20)26)9-14(3)30-19/h6-7,9-10,12-13,15,18,30H,8,11,27H2,1-5H3/t15-,18-/m1/s1
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n/an/a 95n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzyl-trifluoromethyl coumarin

J Med Chem 51: 1976-80 (2008)


Article DOI: 10.1021/jm7013309
BindingDB Entry DOI: 10.7270/Q2GH9JTX
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50176575
PNG
(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo...)
Show SMILES Cc1c(cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12)C(O)=O
Show InChI InChI=1S/C22H16N4O3/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17/h2-10,12-13,25H,1H3,(H,27,28)
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n/an/a 147n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against MEK

Bioorg Med Chem Lett 16: 628-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.052
BindingDB Entry DOI: 10.7270/Q2J67GHT
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50184807
PNG
((R)-1-(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-5-me...)
Show SMILES C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
Show InChI InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
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n/an/a 148n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against FGFR1

J Med Chem 49: 2143-6 (2006)


Article DOI: 10.1021/jm051106d
BindingDB Entry DOI: 10.7270/Q2WW7H7N
More data for this
Ligand-Target Pair
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