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Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'pickett' and Initial = 'sd'   
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
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))		BDBM19254
PNG
(IMP | Inosine | Inosinic acid | [(2R,3S,4R,5R)-3,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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 250n/an/an/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against Inosine-5'-monophosphate dehydrogenase

Bioorg Med Chem Lett 13: 1691-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00237-3
BindingDB Entry DOI: 10.7270/Q21N83B7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
MAP kinase p38


(Homo sapiens (Human))		BDBM50473625
PNG
(CHEMBL69319)
Show SMILES CN(C)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H29FN6O3/c1-25(23(33)32(2)3)13-34-22(35-14-25)21-30-19(16-6-8-17(26)9-7-16)20(31-21)18-10-11-27-24(29-18)28-12-15-4-5-15/h6-11,15,22H,4-5,12-14H2,1-3H3,(H,30,31)(H,27,28,29)/t22-,25-
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n/an/a 0.200n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))		BDBM50473629
PNG
(CHEMBL70053 | RPR-238677)
Show SMILES CN1CCN(CC1)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H34FN7O3/c1-28(26(37)36-13-11-35(2)12-14-36)16-38-25(39-17-28)24-33-22(19-5-7-20(29)8-6-19)23(34-24)21-9-10-30-27(32-21)31-15-18-3-4-18/h5-10,18,25H,3-4,11-17H2,1-2H3,(H,33,34)(H,30,31,32)/t25-,28-
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n/an/a 2n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))		BDBM50473626
PNG
(CHEMBL71572 | RPR-239938)
Show SMILES CCCNC(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCc2ccco2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H29FN6O4/c1-3-11-29-25(35)27(2)15-37-24(38-16-27)23-33-21(17-6-8-18(28)9-7-17)22(34-23)20-10-12-30-26(32-20)31-14-19-5-4-13-36-19/h4-10,12-13,24H,3,11,14-16H2,1-2H3,(H,29,35)(H,33,34)(H,30,31,32)/t24-,27-
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n/an/a 3n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))		BDBM50473627
PNG
(CHEMBL308203 | RPR-239939)
Show SMILES CCCNC(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCCCOC)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H33FN6O4/c1-4-11-28-24(34)26(2)15-36-23(37-16-26)22-32-20(17-6-8-18(27)9-7-17)21(33-22)19-10-13-30-25(31-19)29-12-5-14-35-3/h6-10,13,23H,4-5,11-12,14-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31)/t23-,26-
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473623
PNG
(CHEMBL309802 | RPR-238778)
Show SMILES CN(C)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCc2ccccn2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FN7O3/c1-27(25(36)35(2)3)15-37-24(38-16-27)23-33-21(17-7-9-18(28)10-8-17)22(34-23)20-11-13-30-26(32-20)31-14-19-6-4-5-12-29-19/h4-13,24H,14-16H2,1-3H3,(H,33,34)(H,30,31,32)/t24-,27-
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473629
PNG
(CHEMBL70053 | RPR-238677)
Show SMILES CN1CCN(CC1)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H34FN7O3/c1-28(26(37)36-13-11-35(2)12-14-36)16-38-25(39-17-28)24-33-22(19-5-7-20(29)8-6-19)23(34-24)21-9-10-30-27(32-21)31-15-18-3-4-18/h5-10,18,25H,3-4,11-17H2,1-2H3,(H,33,34)(H,30,31,32)/t25-,28-
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473632
PNG
(CHEMBL71425 | RPR-239457)
Show SMILES C[C@@]1(CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1)C(=O)NC1CC1
Show InChI InChI=1S/C26H29FN6O3/c1-26(24(34)30-18-8-9-18)13-35-23(36-14-26)22-32-20(16-4-6-17(27)7-5-16)21(33-22)19-10-11-28-25(31-19)29-12-15-2-3-15/h4-7,10-11,15,18,23H,2-3,8-9,12-14H2,1H3,(H,30,34)(H,32,33)(H,28,29,31)/t23-,26-
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473625
PNG
(CHEMBL69319)
Show SMILES CN(C)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H29FN6O3/c1-25(23(33)32(2)3)13-34-22(35-14-25)21-30-19(16-6-8-17(26)9-7-16)20(31-21)18-10-11-27-24(29-18)28-12-15-4-5-15/h6-11,15,22H,4-5,12-14H2,1-3H3,(H,30,31)(H,27,28,29)/t22-,25-
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473627
PNG
(CHEMBL308203 | RPR-239939)
Show SMILES CCCNC(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCCCOC)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H33FN6O4/c1-4-11-28-24(34)26(2)15-36-23(37-16-26)22-32-20(17-6-8-18(27)9-7-17)21(33-22)19-10-13-30-25(31-19)29-12-5-14-35-3/h6-10,13,23H,4-5,11-12,14-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31)/t23-,26-
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473626
PNG
(CHEMBL71572 | RPR-239938)
Show SMILES CCCNC(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCc2ccco2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H29FN6O4/c1-3-11-29-25(35)27(2)15-37-24(38-16-27)23-33-21(17-6-8-18(28)9-7-17)22(34-23)20-10-12-30-26(32-20)31-14-19-5-4-13-36-19/h4-10,12-13,24H,3,11,14-16H2,1-2H3,(H,29,35)(H,33,34)(H,30,31,32)/t24-,27-
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))		BDBM50473623
PNG
(CHEMBL309802 | RPR-238778)
Show SMILES CN(C)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCc2ccccn2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FN7O3/c1-27(25(36)35(2)3)15-37-24(38-16-27)23-33-21(17-7-9-18(28)10-8-17)22(34-23)20-11-13-30-26(32-20)31-14-19-6-4-5-12-29-19/h4-13,24H,14-16H2,1-3H3,(H,33,34)(H,30,31,32)/t24-,27-
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n/an/a 9n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte THP-1 cell lines

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118668
PNG
(CHEMBL3617086)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16BrF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473622
PNG
(CHEMBL70705 | RPR-239497)
Show SMILES CC(C)NC(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H31FN6O3/c1-15(2)30-24(34)26(3)13-35-23(36-14-26)22-32-20(17-6-8-18(27)9-7-17)21(33-22)19-10-11-28-25(31-19)29-12-16-4-5-16/h6-11,15-16,23H,4-5,12-14H2,1-3H3,(H,30,34)(H,32,33)(H,28,29,31)/t23-,26-
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118669
PNG
(CHEMBL3617083)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118637
PNG
(CHEMBL3617084)
Show SMILES CCCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C19H19BrFN5O/c1-3-4-5-13-9-17(27)26-19(24-13)15(10-22)18(25-26)23-11(2)14-7-6-12(20)8-16(14)21/h6-9,11,24H,3-5H2,1-2H3,(H,23,25)/t11-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118672
PNG
(CHEMBL3617082)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118524
PNG
(CHEMBL3617080)
Show SMILES CCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-3-4-12-8-16(26)25-18(23-12)14(9-21)17(24-25)22-10(2)13-6-5-11(19)7-15(13)20/h5-8,10,23H,3-4H2,1-2H3,(H,22,24)/t10-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118588
PNG
(CHEMBL3617095)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H16BrN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118523
PNG
(CHEMBL3617079)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H15BrFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,22H,2-3,9H2,1H3,(H,21,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118610
PNG
(CHEMBL3617102)
Show SMILES Clc1ccc(CNc2nn3c([nH]c(Cc4ccoc4)cc3=O)c2C#N)cc1
Show InChI InChI=1S/C19H14ClN5O2/c20-14-3-1-12(2-4-14)10-22-18-16(9-21)19-23-15(7-13-5-6-27-11-13)8-17(26)25(19)24-18/h1-6,8,11,23H,7,10H2,(H,22,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))		BDBM50112565
PNG
(CHEMBL25138 | N-tert-Butyl-N'-(3-methoxy-4-oxazol-...)
Show SMILES COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1
Show InChI InChI=1S/C16H19N3O4/c1-16(2,3)19-15(21)14(20)18-10-5-6-11(12(7-10)22-4)13-8-17-9-23-13/h5-9H,1-4H3,(H,18,20)(H,19,21)
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n/an/a 40n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against (IMPDH) inosine 5'-monophosphate dehydrogenase

Bioorg Med Chem Lett 13: 1691-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00237-3
BindingDB Entry DOI: 10.7270/Q21N83B7
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118607
PNG
(CHEMBL3617098)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H18ClN5O/c1-2-3-4-14-9-16(25)24-18(22-14)15(10-20)17(23-24)21-11-12-5-7-13(19)8-6-12/h5-9,22H,2-4,11H2,1H3,(H,21,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473630
PNG
(CHEMBL67911 | RPR-235455)
Show SMILES COCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(F)cc1)[C@H]1OC[C@](C)(CO1)C(=O)NCC1CC1
Show InChI InChI=1S/C26H31FN6O4/c1-26(24(34)30-13-16-3-4-16)14-36-23(37-15-26)22-32-20(17-5-7-18(27)8-6-17)21(33-22)19-9-10-28-25(31-19)29-11-12-35-2/h5-10,16,23H,3-4,11-15H2,1-2H3,(H,30,34)(H,32,33)(H,28,29,31)/t23-,26+
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118521
PNG
(CHEMBL3617077)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H15ClFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,22H,2-3,9H2,1H3,(H,21,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118637
PNG
(CHEMBL3617084)
Show SMILES CCCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C19H19BrFN5O/c1-3-4-5-13-9-17(27)26-19(24-13)15(10-22)18(25-26)23-11(2)14-7-6-12(20)8-16(14)21/h6-9,11,24H,3-5H2,1-2H3,(H,23,25)/t11-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118669
PNG
(CHEMBL3617083)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118522
PNG
(CHEMBL3617078)
Show SMILES CCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))		BDBM50473631
PNG
(CHEMBL308003 | RPR-200765A)
Show SMILES CS(O)(=O)=O.C[C@@]1(CO[C@@H](OC1)c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C24H25FN4O4.CH4O3S/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17;1-5(2,3)4/h2-9,22H,10-15H2,1H3,(H,27,28);1H3,(H,2,3,4)/t22-,24-;
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473628
PNG
(CHEMBL307604 | RPR-235315)
Show SMILES COCCNC(=O)[C@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC=C)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H29FN6O4/c1-4-10-28-24-29-11-9-18(30-24)20-19(16-5-7-17(26)8-6-16)31-21(32-20)22-35-14-25(2,15-36-22)23(33)27-12-13-34-3/h4-9,11,22H,1,10,12-15H2,2-3H3,(H,27,33)(H,31,32)(H,28,29,30)/t22-,25+
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid transferase


(Homo sapiens (Human))		BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATc (unknown origin)

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118668
PNG
(CHEMBL3617086)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16BrF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118524
PNG
(CHEMBL3617080)
Show SMILES CCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-3-4-12-8-16(26)25-18(23-12)14(9-21)17(24-25)22-10(2)13-6-5-11(19)7-15(13)20/h5-8,10,23H,3-4H2,1-2H3,(H,22,24)/t10-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))		BDBM50473624
PNG
(CHEMBL71792 | RPR-235316)
Show SMILES COCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(F)cc1)[C@H]1OC[C@](C)(CO1)C(=O)NCCOC
Show InChI InChI=1S/C26H33FN6O5/c1-26(24(34)28-12-14-36-3)15-37-23(38-16-26)22-32-20(17-5-7-18(27)8-6-17)21(33-22)19-9-11-30-25(31-19)29-10-4-13-35-2/h5-9,11,23H,4,10,12-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31)/t23-,26+
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))		BDBM50473628
PNG
(CHEMBL307604 | RPR-235315)
Show SMILES COCCNC(=O)[C@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC=C)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H29FN6O4/c1-4-10-28-24-29-11-9-18(30-24)20-19(16-5-7-17(26)8-6-16)31-21(32-20)22-35-14-25(2,15-36-22)23(33)27-12-13-34-3/h4-9,11,22H,1,10,12-15H2,2-3H3,(H,27,33)(H,31,32)(H,28,29,30)/t22-,25+
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118578
PNG
(CHEMBL3617094)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118672
PNG
(CHEMBL3617082)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118589
PNG
(CHEMBL3617096)
Show SMILES Clc1ccc(CNc2nn3c([nH]c(Cc4ccccc4)cc3=O)c2C#N)cc1
Show InChI InChI=1S/C21H16ClN5O/c22-16-8-6-15(7-9-16)13-24-20-18(12-23)21-25-17(11-19(28)27(21)26-20)10-14-4-2-1-3-5-14/h1-9,11,25H,10,13H2,(H,24,26)
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473631
PNG
(CHEMBL308003 | RPR-200765A)
Show SMILES CS(O)(=O)=O.C[C@@]1(CO[C@@H](OC1)c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C24H25FN4O4.CH4O3S/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17;1-5(2,3)4/h2-9,22H,10-15H2,1H3,(H,27,28);1H3,(H,2,3,4)/t22-,24-;
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n/an/a 110n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118609
PNG
(CHEMBL3617100)
Show SMILES CC(C)CCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C19H20ClN5O/c1-12(2)3-8-15-9-17(26)25-19(23-15)16(10-21)18(24-25)22-11-13-4-6-14(20)7-5-13/h4-7,9,12,23H,3,8,11H2,1-2H3,(H,22,24)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)		BDBM50473624
PNG
(CHEMBL71792 | RPR-235316)
Show SMILES COCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(F)cc1)[C@H]1OC[C@](C)(CO1)C(=O)NCCOC
Show InChI InChI=1S/C26H33FN6O5/c1-26(24(34)28-12-14-36-3)15-37-23(38-16-26)22-32-20(17-5-7-18(27)8-6-17)21(33-22)19-9-11-30-25(31-19)29-10-4-13-35-2/h5-9,11,23H,4,10,12-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31)/t23-,26+
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n/an/a 127n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of murine Mitogen-activated protein kinase p38

J Med Chem 45: 2173-84 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118520
PNG
(CHEMBL3617075)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cn3)c(C#N)c2[nH]1
Show InChI InChI=1S/C16H15BrN6O/c1-2-3-11-6-14(24)23-16(21-11)13(7-18)15(22-23)20-9-12-5-4-10(17)8-19-12/h4-6,8,21H,2-3,9H2,1H3,(H,20,22)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118523
PNG
(CHEMBL3617079)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H15BrFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,22H,2-3,9H2,1H3,(H,21,23)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118522
PNG
(CHEMBL3617078)
Show SMILES CCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))		BDBM50112568
PNG
(CHEMBL24092 | N-tert-Butyl-N'-(3-chloro-4-oxazol-5...)
Show SMILES CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3/c1-15(2,3)19-14(21)13(20)18-9-4-5-10(11(16)6-9)12-7-17-8-22-12/h4-8H,1-3H3,(H,18,20)(H,19,21)
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n/an/a 180n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against (IMPDH) inosine 5'-monophosphate dehydrogenase

Bioorg Med Chem Lett 13: 1691-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00237-3
BindingDB Entry DOI: 10.7270/Q21N83B7
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (IMPDH)


(Homo sapiens (Human))		BDBM50220617
PNG
(CHEMBL47928)
Show SMILES Cc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1
Show InChI InChI=1S/C16H19N3O3/c1-10-7-11(5-6-12(10)13-8-17-9-22-13)18-14(20)15(21)19-16(2,3)4/h5-9H,1-4H3,(H,18,20)(H,19,21)
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n/an/a 200n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against (IMPDH) inosine 5'-monophosphate dehydrogenase

Bioorg Med Chem Lett 13: 1691-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00237-3
BindingDB Entry DOI: 10.7270/Q21N83B7
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50162342
PNG
(CHEMBL3794222)
Show SMILES Cc1c(sc2nc[nH]c(=O)c12)C(=O)Nc1nncs1
Show InChI InChI=1S/C10H7N5O2S2/c1-4-5-7(16)11-2-12-9(5)19-6(4)8(17)14-10-15-13-3-18-10/h2-3H,1H3,(H,11,12,16)(H,14,15,17)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis

J Med Chem 59: 2452-67 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01607
BindingDB Entry DOI: 10.7270/Q2GQ70NC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50118616
PNG
(CHEMBL3617071)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Cl)c(C)c3)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H18ClN5O/c1-3-4-13-8-16(25)24-18(22-13)14(9-20)17(23-24)21-10-12-5-6-15(19)11(2)7-12/h5-8,22H,3-4,10H2,1-2H3,(H,21,23)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...

J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
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