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Compile Data Set for Download or QSAR

Found 169 hits with Last Name = 'ajakane' and Initial = 'm'   
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
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2685
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(piperidin-2-yl)ethyl]-1...)
Show SMILES O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1cn(CCC2CCCCN2)c2ccccc12 |c:5|
Show InChI InChI=1S/C27H26N4O2/c32-26-24(20-15-29-22-10-3-1-8-18(20)22)25(27(33)30-26)21-16-31(23-11-4-2-9-19(21)23)14-12-17-7-5-6-13-28-17/h1-4,8-11,15-17,28-29H,5-7,12-14H2,(H,30,32,33)
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n/an/a 5n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 10n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:12|
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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n/an/a 13n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:7|
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 26n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2681
PNG
(3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C26H26N4O2/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32)
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n/an/a 40n/an/an/an/a7.430



Laboratoires Glaxo



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2692
PNG
(3-(1H-indol-3-yl)-4-{1-[(1-methylpiperidin-3-yl)me...)
Show SMILES CN1CCCC(Cn2cc(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c3ccccc23)C1 |t:10|
Show InChI InChI=1S/C27H26N4O2/c1-30-12-6-7-17(14-30)15-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-13-28-22-10-4-2-8-18(20)22/h2-5,8-11,13,16-17,28H,6-7,12,14-15H2,1H3,(H,29,32,33)
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n/an/a 45n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173927
PNG
(CHEMBL3808902)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173927
PNG
(CHEMBL3808902)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2686
PNG
(3-(1H-indol-3-yl)-4-{1-[3-(piperazin-1-yl)propyl]-...)
Show SMILES O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1cn(CCCN2CCNCC2)c2ccccc12 |c:5|
Show InChI InChI=1S/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34)
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n/an/a 52n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173926
PNG
(CHEMBL3808971)
Show SMILES NC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H22BrN5O2S/c25-21-10-9-20(33-21)24(32)28-15-4-3-5-16(13-15)30-19-8-7-14(22(26)31)12-18(19)29-23(30)17-6-1-2-11-27-17/h1-2,6-12,15-16H,3-5,13H2,(H2,26,31)(H,28,32)/t15-,16+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173928
PNG
(CHEMBL3809839)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H25BrN4O2S/c1-28-25(32)17-10-11-21-20(14-17)30-24(16-6-3-2-4-7-16)31(21)19-9-5-8-18(15-19)29-26(33)22-12-13-23(27)34-22/h2-4,6-7,10-14,18-19H,5,8-9,15H2,1H3,(H,28,32)(H,29,33)/t18-,19+/m0/s1
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173926
PNG
(CHEMBL3808971)
Show SMILES NC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H22BrN5O2S/c25-21-10-9-20(33-21)24(32)28-15-4-3-5-16(13-15)30-19-8-7-14(22(26)31)12-18(19)29-23(30)17-6-1-2-11-27-17/h1-2,6-12,15-16H,3-5,13H2,(H2,26,31)(H,28,32)/t15-,16+/m0/s1
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n/an/a 63.1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173928
PNG
(CHEMBL3809839)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H25BrN4O2S/c1-28-25(32)17-10-11-21-20(14-17)30-24(16-6-3-2-4-7-16)31(21)19-9-5-8-18(15-19)29-26(33)22-12-13-23(27)34-22/h2-4,6-7,10-14,18-19H,5,8-9,15H2,1H3,(H,28,32)(H,29,33)/t18-,19+/m0/s1
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n/an/a 63.1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2693
PNG
(3-(1H-indol-3-yl)-4-{1-[3-(morpholin-4-yl)propyl]-...)
Show SMILES O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1cn(CCCN2CCOCC2)c2ccccc12 |c:5|
Show InChI InChI=1S/C27H26N4O3/c32-26-24(20-16-28-22-8-3-1-6-18(20)22)25(27(33)29-26)21-17-31(23-9-4-2-7-19(21)23)11-5-10-30-12-14-34-15-13-30/h1-4,6-9,16-17,28H,5,10-15H2,(H,29,32,33)
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Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173923
PNG
(CHEMBL3810317)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1cccs1 |r|
Show InChI InChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-7-8-18-17(12-14)28-22(19-6-3-11-32-19)29(18)16-5-2-4-15(13-16)27-24(31)20-9-10-21(25)33-20/h3,6-12,15-16H,2,4-5,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2690
PNG
(3-(1-{2-[(dimethylamino)methyl]propyl}-1H-indol-3-...)
Show SMILES CC(CN(C)C)Cn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:10|
Show InChI InChI=1S/C26H26N4O2/c1-16(13-29(2)3)14-30-15-20(18-9-5-7-11-22(18)30)24-23(25(31)28-26(24)32)19-12-27-21-10-6-4-8-17(19)21/h4-12,15-16,27H,13-14H2,1-3H3,(H,28,31,32)
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Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173923
PNG
(CHEMBL3810317)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1cccs1 |r|
Show InChI InChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-7-8-18-17(12-14)28-22(19-6-3-11-32-19)29(18)16-5-2-4-15(13-16)27-24(31)20-9-10-21(25)33-20/h3,6-12,15-16H,2,4-5,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173922
PNG
(CHEMBL3809282)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccsc1 |r|
Show InChI InChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-5-6-19-18(11-14)28-22(15-9-10-32-13-15)29(19)17-4-2-3-16(12-17)27-24(31)20-7-8-21(25)33-20/h5-11,13,16-17H,2-4,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2682
PNG
(3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-[1...)
Show SMILES COCCn1cc(C2=C(C(=O)NC2=O)c2cn(CCCN(C)C)c3ccccc23)c2ccccc12 |t:7|
Show InChI InChI=1S/C28H30N4O3/c1-30(2)13-8-14-31-17-21(19-9-4-6-11-23(19)31)25-26(28(34)29-27(25)33)22-18-32(15-16-35-3)24-12-7-5-10-20(22)24/h4-7,9-12,17-18H,8,13-16H2,1-3H3,(H,29,33,34)
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n/an/a 100n/an/an/an/a7.430



Laboratoires Glaxo



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173922
PNG
(CHEMBL3809282)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccsc1 |r|
Show InChI InChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-5-6-19-18(11-14)28-22(15-9-10-32-13-15)29(19)17-4-2-3-16(12-17)27-24(31)20-7-8-21(25)33-20/h5-11,13,16-17H,2-4,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2583
PNG
(3,4-Bis(3-indolyl)-1H-pyrrole-2,5-dione | 3,4-bis(...)
Show SMILES O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 |c:5|
Show InChI InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)
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n/an/a 100n/an/an/an/a7.430



Laboratoires Glaxo



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 15


(Homo sapiens (Human))		BDBM50548060
PNG
(CHEMBL4762609)
Show SMILES Fc1ccc(CC(=O)N2CCC(CC2)Nc2ncc3c(n[nH]c3n2)N2CCOCC2)cc1F
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n/an/a 110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ERK8 (2 to 544 residues) incubated for 5 mins in presence of [gamma33P]ATP by scintillation counting analysis

Citation and Details

Article DOI: 10.1039/d0md00203h
BindingDB Entry DOI: 10.7270/Q2QJ7MWD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50384600
PNG
(CHEMBL2036792 | US9744172, Compound UNC00000563A)
Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)|
Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28)
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n/an/a 114n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)

J Med Chem 62: 1180-1202 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173939
PNG
(CHEMBL3809237)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccc1SC |r|
Show InChI InChI=1S/C27H27BrN4O2S2/c1-29-26(33)16-10-11-21-20(14-16)31-25(19-8-3-4-9-22(19)35-2)32(21)18-7-5-6-17(15-18)30-27(34)23-12-13-24(28)36-23/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33)(H,30,34)/t17-,18+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Phosphorylase b kinase regulatory subunit alpha, skeletal muscle isoform


(Oryctolagus cuniculus (rabbit))		BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:7|
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 180n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PK is measured by its ability to transfer from [gamma-32P]ATP to phosphorylase b.

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))		BDBM50384600
PNG
(CHEMBL2036792 | US9744172, Compound UNC00000563A)
Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)|
Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28)
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n/an/a 199n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin)

J Med Chem 62: 1180-1202 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2680
PNG
(3-(6-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-2,5-...)
Show SMILES Oc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:12|
Show InChI InChI=1S/C20H13N3O3/c24-10-5-6-12-14(9-22-16(12)7-10)18-17(19(25)23-20(18)26)13-8-21-15-4-2-1-3-11(13)15/h1-9,21-22,24H,(H,23,25,26)
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n/an/a 200n/an/an/an/a7.430



Laboratoires Glaxo



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Phosphorylase b kinase regulatory subunit alpha, skeletal muscle isoform


(Oryctolagus cuniculus (rabbit))		BDBM2684
PNG
(3-[3-(dimethylamino)propyl]-3,13,23-triazahexacycl...)
Show SMILES CN(C)CCCn1c2ccccc2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12
Show InChI InChI=1S/C25H22N4O2/c1-28(2)12-7-13-29-17-11-6-4-9-15(17)19-21-20(24(30)27-25(21)31)18-14-8-3-5-10-16(14)26-22(18)23(19)29/h3-6,8-11,26H,7,12-13H2,1-2H3,(H,27,30,31)
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Laboratoires Glaxo



Assay Description
The activity of PK is measured by its ability to transfer from [gamma-32P]ATP to phosphorylase b.

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2687
PNG
(Bisindolyl deriv. 13 | methyl 3-{3-[4-(1H-indol-3-...)
Show SMILES COC(=O)CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C24H19N3O4/c1-31-20(28)10-11-27-13-17(15-7-3-5-9-19(15)27)22-21(23(29)26-24(22)30)16-12-25-18-8-4-2-6-14(16)18/h2-9,12-13,25H,10-11H2,1H3,(H,26,29,30)
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n/an/a 200n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2688
PNG
(3-(1H-indol-3-yl)-4-[1-(2-methoxyethyl)-1H-indol-3...)
Show SMILES COCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:7|
Show InChI InChI=1S/C23H19N3O3/c1-29-11-10-26-13-17(15-7-3-5-9-19(15)26)21-20(22(27)25-23(21)28)16-12-24-18-8-4-2-6-14(16)18/h2-9,12-13,24H,10-11H2,1H3,(H,25,27,28)
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Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173933
PNG
(CHEMBL3808894)
Show SMILES Brc1ccc(s1)C(=O)N[C@H]1CCC[C@H](C1)n1c(nc2cc(ccc12)C(=O)NC1CC1)-c1ccccn1 |r|
Show InChI InChI=1S/C27H26BrN5O2S/c28-24-12-11-23(36-24)27(35)31-18-4-3-5-19(15-18)33-22-10-7-16(26(34)30-17-8-9-17)14-21(22)32-25(33)20-6-1-2-13-29-20/h1-2,6-7,10-14,17-19H,3-5,8-9,15H2,(H,30,34)(H,31,35)/t18-,19+/m0/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441159
PNG
(CHEMBL2430882)
Show SMILES COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:6|
Show InChI InChI=1S/C21H19ClN4O3/c1-12-24-25-21-17(11-19(27)29-3)23-20(13-4-6-14(22)7-5-13)16-10-15(28-2)8-9-18(16)26(12)21/h4-10,17H,11H2,1-3H3/t17-/m0/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173918
PNG
(CHEMBL3809916)
Show SMILES NC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(s3)C#N)c(nc2c1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H22N6O2S/c26-14-18-8-10-22(34-18)25(33)29-16-4-3-5-17(13-16)31-21-9-7-15(23(27)32)12-20(21)30-24(31)19-6-1-2-11-28-19/h1-2,6-12,16-17H,3-5,13H2,(H2,27,32)(H,29,33)/t16-,17+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173916
PNG
(CHEMBL3809321)
Show SMILES NC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Cl)s3)c(nc2c1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H22ClN5O2S/c25-21-10-9-20(33-21)24(32)28-15-4-3-5-16(13-15)30-19-8-7-14(22(26)31)12-18(19)29-23(30)17-6-1-2-11-27-17/h1-2,6-12,15-16H,3-5,13H2,(H2,26,31)(H,28,32)/t15-,16+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173939
PNG
(CHEMBL3809237)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccc1SC |r|
Show InChI InChI=1S/C27H27BrN4O2S2/c1-29-26(33)16-10-11-21-20(14-16)31-25(19-8-3-4-9-22(19)35-2)32(21)18-7-5-6-17(15-18)30-27(34)23-12-13-24(28)36-23/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33)(H,30,34)/t17-,18+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Bos taurus (bovine))		BDBM2684
PNG
(3-[3-(dimethylamino)propyl]-3,13,23-triazahexacycl...)
Show SMILES CN(C)CCCn1c2ccccc2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12
Show InChI InChI=1S/C25H22N4O2/c1-28(2)12-7-13-29-17-11-6-4-9-15(17)19-21-20(24(30)27-25(21)31)18-14-8-3-5-10-16(14)26-22(18)23(19)29/h3-6,8-11,26H,7,12-13H2,1-2H3,(H,27,30,31)
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Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441168
PNG
(CHEMBL2430873)
Show SMILES CCOC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C20H19N5O2/c1-3-27-20(26)22-18-19-24-23-13(2)25(19)16-12-8-7-11-15(16)17(21-18)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,22,26)/t18-/m0/s1
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441164
PNG
(CHEMBL2430877)
Show SMILES COc1ccc-2c(c1)C(=N[C@@H](CC(=O)Nc1ccccn1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:9|
Show InChI InChI=1S/C25H21ClN6O2/c1-15-30-31-25-20(14-23(33)29-22-5-3-4-12-27-22)28-24(16-6-8-17(26)9-7-16)19-13-18(34-2)10-11-21(19)32(15)25/h3-13,20H,14H2,1-2H3,(H,27,29,33)/t20-/m0/s1
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441165
PNG
(CHEMBL2430876)
Show SMILES COc1ccc-2c(c1)C(=N[C@@H](CC(=O)Nc1cccs1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:9|
Show InChI InChI=1S/C24H20ClN5O2S/c1-14-28-29-24-19(13-21(31)27-22-4-3-11-33-22)26-23(15-5-7-16(25)8-6-15)18-12-17(32-2)9-10-20(18)30(14)24/h3-12,19H,13H2,1-2H3,(H,27,31)/t19-/m0/s1
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441158
PNG
(CHEMBL2430883)
Show SMILES CCCCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:9|
Show InChI InChI=1S/C24H25ClN4O3/c1-4-5-12-32-22(30)14-20-24-28-27-15(2)29(24)21-11-10-18(31-3)13-19(21)23(26-20)16-6-8-17(25)9-7-16/h6-11,13,20H,4-5,12,14H2,1-3H3/t20-/m0/s1
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Phosphorylase b kinase regulatory subunit alpha, skeletal muscle isoform


(Oryctolagus cuniculus (rabbit))		BDBM2685
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(piperidin-2-yl)ethyl]-1...)
Show SMILES O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1cn(CCC2CCCCN2)c2ccccc12 |c:5|
Show InChI InChI=1S/C27H26N4O2/c32-26-24(20-15-29-22-10-3-1-8-18(20)22)25(27(33)30-26)21-16-31(23-11-4-2-9-19(21)23)14-12-17-7-5-6-13-28-17/h1-4,8-11,15-17,28-29H,5-7,12-14H2,(H,30,32,33)
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n/an/a 400n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PK is measured by its ability to transfer from [gamma-32P]ATP to phosphorylase b.

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Rattus norvegicus (rat))		BDBM2691
PNG
(3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-...)
Show SMILES NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:7|
Show InChI InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
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n/an/a 500n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKA, activated by cAMP, is measured by its ability to transfer phosphate from [gamma-32P]ATP to histone.

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(Rattus norvegicus (rat))		BDBM2684
PNG
(3-[3-(dimethylamino)propyl]-3,13,23-triazahexacycl...)
Show SMILES CN(C)CCCn1c2ccccc2c2c3C(=O)NC(=O)c3c3c4ccccc4[nH]c3c12
Show InChI InChI=1S/C25H22N4O2/c1-28(2)12-7-13-29-17-11-6-4-9-15(17)19-21-20(24(30)27-25(21)31)18-14-8-3-5-10-16(14)26-22(18)23(19)29/h3-6,8-11,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 500n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKA, activated by cAMP, is measured by its ability to transfer phosphate from [gamma-32P]ATP to histone.

J Biol Chem 266: 15771-81 (1991)


BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441166
PNG
(CHEMBL2430875)
Show SMILES COc1ccc-2c(c1)C(=N[C@@H](CC(=O)Nc1ccc(F)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:9|
Show InChI InChI=1S/C26H21ClFN5O2/c1-15-31-32-26-22(14-24(34)29-19-9-7-18(28)8-10-19)30-25(16-3-5-17(27)6-4-16)21-13-20(35-2)11-12-23(21)33(15)26/h3-13,22H,14H2,1-2H3,(H,29,34)/t22-/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441171
PNG
(CHEMBL2430869)
Show SMILES Cc1nnc2C(NC(=O)OCc3ccc(F)cc3)N=C(c3ccccc3)c3ccccc3-n12 |t:19|
Show InChI InChI=1S/C25H20FN5O2/c1-16-29-30-24-23(28-25(32)33-15-17-11-13-19(26)14-12-17)27-22(18-7-3-2-4-8-18)20-9-5-6-10-21(20)31(16)24/h2-14,23H,15H2,1H3,(H,28,32)
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441176
PNG
(CHEMBL2430892)
Show SMILES COc1ccc-2c(c1)C(=NC(NC(=O)OCc1ccccc1)c1nnc(C)n-21)c1ccccc1 |c:9|
Show InChI InChI=1S/C26H23N5O3/c1-17-29-30-25-24(28-26(32)34-16-18-9-5-3-6-10-18)27-23(19-11-7-4-8-12-19)21-15-20(33-2)13-14-22(21)31(17)25/h3-15,24H,16H2,1-2H3,(H,28,32)
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365264
PNG
(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12 |r,t:18|
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 3


(Homo sapiens (Human))		BDBM50441168
PNG
(CHEMBL2430873)
Show SMILES CCOC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C20H19N5O2/c1-3-27-20(26)22-18-19-24-23-13(2)25(19)16-12-8-7-11-15(16)17(21-18)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,22,26)/t18-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD3 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50173925
PNG
(CHEMBL3808495)
Show SMILES NC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1cccnc1 |r|
Show InChI InChI=1S/C24H22BrN5O2S/c25-21-9-8-20(33-21)24(32)28-16-4-1-5-17(12-16)30-19-7-6-14(22(26)31)11-18(19)29-23(30)15-3-2-10-27-13-15/h2-3,6-11,13,16-17H,1,4-5,12H2,(H2,26,31)(H,28,32)/t16-,17+/m0/s1
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...

ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50441162
PNG
(CHEMBL2430879)
Show SMILES COc1ccc-2c(c1)C(=N[C@@H](CC(=O)NCC1CC1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:9|
Show InChI InChI=1S/C24H24ClN5O2/c1-14-28-29-24-20(12-22(31)26-13-15-3-4-15)27-23(16-5-7-17(25)8-6-16)19-11-18(32-2)9-10-21(19)30(14)24/h5-11,15,20H,3-4,12-13H2,1-2H3,(H,26,31)/t20-/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay

J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
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