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Compile Data Set for Download or QSAR

Found 447 hits with Last Name = 'adhikari' 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
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl1

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139157
PNG
(CHEMBL3764588)
Show SMILES Cl.Cn1nccc1-c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C30H26F3N5O3.ClH/c1-38-25(8-11-35-38)19-12-20(14-21(13-19)30(31,32)33)29(40)36-22-4-2-17-3-5-23(16-18(17)15-22)41-26-9-10-34-28-24(26)6-7-27(39)37-28;/h3,5,8-14,16,22H,2,4,6-7,15H2,1H3,(H,36,40)(H,34,37,39);1H/t22-;/m1./s1
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n/an/a 1.5n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139150
PNG
(CHEMBL3763999)
Show SMILES Cl.N[C@H](CO)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C28H27F3N4O4.ClH/c29-28(30,31)19-10-17(23(32)14-36)9-18(11-19)27(38)34-20-3-1-15-2-4-21(13-16(15)12-20)39-24-7-8-33-26-22(24)5-6-25(37)35-26;/h2,4,7-11,13,20,23,36H,1,3,5-6,12,14,32H2,(H,34,38)(H,33,35,37);1H/t20-,23-;/m1./s1
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139149
PNG
(CHEMBL3765012)
Show SMILES Cl.Cl.NC1(CCC1)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C30H29F3N4O3.2ClH/c31-30(32,33)21-13-19(12-20(16-21)29(34)9-1-10-29)28(39)36-22-4-2-17-3-5-23(15-18(17)14-22)40-25-8-11-35-27-24(25)6-7-26(38)37-27;;/h3,5,8,11-13,15-16,22H,1-2,4,6-7,9-10,14,34H2,(H,36,39)(H,35,37,38);2*1H/t22-;;/m1../s1
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139147
PNG
(CHEMBL3765509)
Show SMILES Cl.Cl.CCNCc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3.2ClH/c1-2-33-16-17-11-20(13-21(12-17)29(30,31)32)28(38)35-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-34-27-24(25)7-8-26(37)36-27;;/h4,6,9-13,15,22,33H,2-3,5,7-8,14,16H2,1H3,(H,35,38)(H,34,36,37);2*1H/t22-;;/m1../s1
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139153
PNG
(CHEMBL3765355)
Show SMILES FC(F)(F)c1cc(cc(c1)-c1cnc[nH]1)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H24F3N5O3/c30-29(31,32)20-10-18(24-14-33-15-35-24)9-19(11-20)28(39)36-21-3-1-16-2-4-22(13-17(16)12-21)40-25-7-8-34-27-23(25)5-6-26(38)37-27/h2,4,7-11,13-15,21H,1,3,5-6,12H2,(H,33,35)(H,36,39)(H,34,37,38)/t21-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139156
PNG
(CHEMBL3763694)
Show SMILES Cl.Cl.Cn1cnc(c1)-c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C30H26F3N5O3.2ClH/c1-38-15-25(35-16-38)19-10-20(12-21(11-19)30(31,32)33)29(40)36-22-4-2-17-3-5-23(14-18(17)13-22)41-26-8-9-34-28-24(26)6-7-27(39)37-28;;/h3,5,8-12,14-16,22H,2,4,6-7,13H2,1H3,(H,36,40)(H,34,37,39);2*1H/t22-;;/m1../s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139158
PNG
(CHEMBL3763646)
Show SMILES Cl.Cn1cc(cn1)-c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C30H26F3N5O3.ClH/c1-38-16-21(15-35-38)18-10-20(12-22(11-18)30(31,32)33)29(40)36-23-4-2-17-3-5-24(14-19(17)13-23)41-26-8-9-34-28-25(26)6-7-27(39)37-28;/h3,5,8-12,14-16,23H,2,4,6-7,13H2,1H3,(H,36,40)(H,34,37,39);1H/t23-;/m1./s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50339621
PNG
(3-[(methylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,8-...)
Show SMILES CNCc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c1-32-15-16-10-19(12-20(11-16)28(29,30)31)27(37)34-21-4-2-17-3-5-22(14-18(17)13-21)38-24-8-9-33-26-23(24)6-7-25(36)35-26/h3,5,8-12,14,21,32H,2,4,6-7,13,15H2,1H3,(H,34,37)(H,33,35,36)/t21-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139151
PNG
(CHEMBL3764870)
Show SMILES Cl.Cl.OC1(CNC1)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H27F3N4O4.2ClH/c30-29(31,32)20-10-18(9-19(13-20)28(39)14-33-15-28)27(38)35-21-3-1-16-2-4-22(12-17(16)11-21)40-24-7-8-34-26-23(24)5-6-25(37)36-26;;/h2,4,7-10,12-13,21,33,39H,1,3,5-6,11,14-15H2,(H,35,38)(H,34,36,37);2*1H/t21-;;/m1../s1
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))		BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DDR2

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139155
PNG
(CHEMBL3765708)
Show SMILES Cl.FC(F)(F)c1cc(cc(c1)-c1cn[nH]c1)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H24F3N5O3.ClH/c30-29(31,32)21-10-17(20-14-34-35-15-20)9-19(11-21)28(39)36-22-3-1-16-2-4-23(13-18(16)12-22)40-25-7-8-33-27-24(25)5-6-26(38)37-27;/h2,4,7-11,13-15,22H,1,3,5-6,12H2,(H,34,35)(H,36,39)(H,33,37,38);1H/t22-;/m1./s1
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n/an/a 2.90n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139148
PNG
(CHEMBL3764101)
Show SMILES Cl.Cl.NCc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C27H25F3N4O3.2ClH/c28-27(29,30)19-10-15(14-31)9-18(11-19)26(36)33-20-3-1-16-2-4-21(13-17(16)12-20)37-23-7-8-32-25-22(23)5-6-24(35)34-25;;/h2,4,7-11,13,20H,1,3,5-6,12,14,31H2,(H,33,36)(H,32,34,35);2*1H/t20-;;/m1../s1
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n/an/a 2.90n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405402
PNG
(CHEMBL5267945)
Show SMILES COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC
Show InChI InChI=1S/C24H31N3O5/c1-29-22-8-5-18(13-23(22)30-2)9-10-25-14-20(28)16-32-21-6-3-19(4-7-21)15-31-17-24-26-11-12-27-24/h3-8,11-13,20,25,28H,9-10,14-17H2,1-2H3,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405407
PNG
(CHEMBL5285361)
Show SMILES COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(c[nH]3)C(C)=O)cc2)cc1OC
Show InChI InChI=1S/C25H31N3O5/c1-17(29)22-15-27-25(28-22)13-18-4-7-21(8-5-18)33-16-20(30)14-26-11-10-19-6-9-23(31-2)24(12-19)32-3/h4-9,12,15,20,26,30H,10-11,13-14,16H2,1-3H3,(H,27,28)/t20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139159
PNG
(CHEMBL3765596)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C26H22F3N3O3/c27-26(28,29)18-3-1-2-16(12-18)25(34)31-19-6-4-15-5-7-20(14-17(15)13-19)35-22-10-11-30-24-21(22)8-9-23(33)32-24/h1-3,5,7,10-12,14,19H,4,6,8-9,13H2,(H,31,34)(H,30,32,33)/t19-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339615
PNG
((2S)-7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-y...)
Show SMILES CN(C)Cc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C30H31F3N4O3/c1-37(2)17-18-11-23(30(31,32)33)15-24(12-18)35-29(39)21-6-3-19-7-8-25(14-22(19)13-21)40-26-9-10-34-27(16-26)36-28(38)20-4-5-20/h7-12,14-16,20-21H,3-6,13,17H2,1-2H3,(H,35,39)(H,34,36,38)/t21-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139152
PNG
(CHEMBL3764275)
Show SMILES OCC1COCCN1Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C32H33F3N4O5/c33-32(34,35)23-12-19(16-39-9-10-43-18-25(39)17-40)11-22(13-23)31(42)37-24-3-1-20-2-4-26(15-21(20)14-24)44-28-7-8-36-30-27(28)5-6-29(41)38-30/h2,4,7-8,11-13,15,24-25,40H,1,3,5-6,9-10,14,16-18H2,(H,37,42)(H,36,38,41)/t24-,25?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339613
PNG
((2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]...)
Show SMILES NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)/t19-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339616
PNG
(7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy...)
Show SMILES CC(C)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O3/c1-18(2)36-17-19-11-24(31(32,33)34)15-25(12-19)37-30(40)22-6-3-20-7-8-26(14-23(20)13-22)41-27-9-10-35-28(16-27)38-29(39)21-4-5-21/h7-12,14-16,18,21-22,36H,3-6,13,17H2,1-2H3,(H,37,40)(H,35,38,39)
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n/an/a 4.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405385
PNG
(CHEMBL5285746)
Show SMILES CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2[nH]ccc2c1
Show InChI InChI=1S/C21H25N3O2/c1-14(7-8-15-5-3-2-4-6-15)24-13-19(25)17-11-16-9-10-23-20(16)18(12-17)21(22)26/h2-6,9-12,14,19,23-25H,7-8,13H2,1H3,(H2,22,26)
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TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
RAF proto-oncogene 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/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339611
PNG
((2S)-7-{[2-(acetylamino)pyridin-4-yl]oxy}-N-[3-(am...)
Show SMILES CC(=O)Nc1cc(Oc2ccc3CC[C@@H](Cc3c2)C(=O)Nc2cc(CN)cc(c2)C(F)(F)F)ccn1 |r|
Show InChI InChI=1S/C26H25F3N4O3/c1-15(34)32-24-13-23(6-7-31-24)36-22-5-4-17-2-3-18(10-19(17)11-22)25(35)33-21-9-16(14-30)8-20(12-21)26(27,28)29/h4-9,11-13,18H,2-3,10,14,30H2,1H3,(H,33,35)(H,31,32,34)/t18-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339614
PNG
((2R)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]...)
Show SMILES NCc1cc(NC(=O)[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)/t19-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339612
PNG
(CHEMBL1688868 | N-[3-(Aminomethyl)-5-(trifluoromet...)
Show SMILES NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)
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n/an/a 6.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM514529
PNG
(N-(2-aminoethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-...)
Show SMILES CC(C)c1cnc(cc1Nc1ccncc1C(=O)NCCN)-c1cc(Cl)ccc1F
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))		BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DDR2

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405403
PNG
(CHEMBL5274165)
Show SMILES CC(C)NCC(O)COc1ccc(Cc2ncc(Br)[nH]2)cc1
Show InChI InChI=1S/C16H22BrN3O2/c1-11(2)18-8-13(21)10-22-14-5-3-12(4-6-14)7-16-19-9-15(17)20-16/h3-6,9,11,13,18,21H,7-8,10H2,1-2H3,(H,19,20)
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339623
PNG
(4-[3-(3-{[4-Chloro-3-(trifluoromethyl)phenyl]amino...)
Show SMILES CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2)ccn1
Show InChI InChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(9-10-29-20)33-16-4-2-3-14(11-16)5-8-21(31)30-15-6-7-19(24)18(12-15)23(25,26)27/h2-4,6-7,9-13H,5,8H2,1H3,(H,28,32)(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50139154
PNG
(CHEMBL3765074)
Show SMILES FC(F)(F)c1cc(cc(c1)-c1cc[nH]n1)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H24F3N5O3/c30-29(31,32)20-12-18(24-7-10-34-37-24)11-19(13-20)28(39)35-21-3-1-16-2-4-22(15-17(16)14-21)40-25-8-9-33-27-23(25)5-6-26(38)36-27/h2,4,7-13,15,21H,1,3,5-6,14H2,(H,34,37)(H,35,39)(H,33,36,38)/t21-/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. 40 Landsdowne Street, Cambridge, MA 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-3...

Bioorg Med Chem Lett 26: 1156-60 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.049
BindingDB Entry DOI: 10.7270/Q29P33HD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339622
PNG
(4-[4-(3-{[4-Chloro-3-(trifluoromethyl)phenyl]amino...)
Show SMILES CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(10-11-29-20)33-16-6-2-14(3-7-16)4-9-21(31)30-15-5-8-19(24)18(12-15)23(25,26)27/h2-3,5-8,10-13H,4,9H2,1H3,(H,28,32)(H,30,31)
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339610
PNG
(4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3CCC(Cc3c2)C(=O)Nc2cc(CN)cc(c2)C(F)(F)F)ccn1
Show InChI InChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-22(6-7-32-23)36-21-5-4-16-2-3-17(10-18(16)11-21)24(34)33-20-9-15(14-30)8-19(12-20)26(27,28)29/h4-9,11-13,17H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Ephrin type-A receptor 2


(Homo sapiens (Human))		BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EPHA2

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405404
PNG
(CHEMBL5268400)
Show SMILES CC(C)NCC(O)COc1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C15H21N3O2/c1-11(2)18-9-13(19)10-20-14-5-3-12(4-6-14)15-16-7-8-17-15/h3-8,11,13,18-19H,9-10H2,1-2H3,(H,16,17)
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50405409
PNG
(CHEMBL5267264)
Show SMILES COc1ccc(CCNCC(O)COc2ccc(cc2Cl)-c2ncc(Br)[nH]2)cc1OC
Show InChI InChI=1S/C22H25BrClN3O4/c1-29-19-5-3-14(9-20(19)30-2)7-8-25-11-16(28)13-31-18-6-4-15(10-17(18)24)22-26-12-21(23)27-22/h3-6,9-10,12,16,25,28H,7-8,11,13H2,1-2H3,(H,26,27)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))		BDBM475984
PNG
(US10865208, Compound I-42 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12 |r|
Show InChI InChI=1S/C11H16N6O6S2/c1-24-10-5-8(12)14-3-15-9(5)17(16-10)11-7(19)6(18)4(23-11)2-22-25(13,20)21/h3-4,6-7,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t4-,6-,7-,11-/m1/s1
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hr...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115681
BindingDB Entry DOI: 10.7270/Q2M90DBR
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))		BDBM475978
PNG
(US10865208, Compound I-36 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES Nc1ncnc2n(nc(Sc3cn[nH]c3)c12)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O |r|
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hr...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115681
BindingDB Entry DOI: 10.7270/Q2M90DBR
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50339625
PNG
(4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3CCC(Cc3c2)C(=O)Nc2ccc(CN)c(c2)C(F)(F)F)ccn1
Show InChI InChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-21(8-9-32-23)36-20-7-5-15-2-3-16(10-18(15)11-20)24(34)33-19-6-4-17(14-30)22(12-19)26(27,28)29/h4-9,11-13,16H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
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n/an/a 16n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM280348
PNG
(N-(2-amino-2-oxo-ethyl)-4-[[2-(5-chloro-2-fluoro-p...)
Show SMILES CC(C)c1cnc(cc1Nc1ccncc1C(=O)NCC(N)=O)-c1cc(Cl)ccc1F
Show InChI InChI=1S/C22H21ClFN5O2/c1-12(2)15-10-27-19(14-7-13(23)3-4-17(14)24)8-20(15)29-18-5-6-26-9-16(18)22(31)28-11-21(25)30/h3-10,12H,11H2,1-2H3,(H2,25,30)(H,28,31)(H,26,27,29)
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Escherichia coli leader peptidase using substrate A

Citation and Details
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))		BDBM476001
PNG
(US10865208, Compound I-58 | {(2R,3S,4R,5R)-5-[4-am...)
Show SMILES CC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12 |r|
Show InChI InChI=1S/C13H20N6O6S2/c1-5(2)26-12-7-10(14)16-4-17-11(7)19(18-12)13-9(21)8(20)6(25-13)3-24-27(15,22)23/h4-6,8-9,13,20-21H,3H2,1-2H3,(H2,14,16,17)(H2,15,22,23)/t6-,8-,9-,13-/m1/s1
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hr...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115681
BindingDB Entry DOI: 10.7270/Q2M90DBR
More data for this
Ligand-Target Pair
Ephrin type-A receptor 2


(Homo sapiens (Human))		BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EPHA2

J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
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