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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'pothier kaushansky' and Initial = 'l'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122749
PNG
(CHEMBL3623144)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122748
PNG
(CHEMBL3623145)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Cl)s1)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H24ClN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122750
PNG
(CHEMBL3623143)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)
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n/an/a 3.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122747
PNG
(CHEMBL3623146)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(s1)C#N)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C25H24N4O5S2/c1-27-24(30)20-9-7-16(19-5-3-4-6-21(19)28-36(2,32)33)13-22(20)34-17-11-12-29(15-17)25(31)23-10-8-18(14-26)35-23/h3-10,13,17,28H,11-12,15H2,1-2H3,(H,27,30)/t17-/m1/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122746
PNG
(CHEMBL3623147)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1C
Show InChI InChI=1S/C24H23BrN2O3S/c1-15-5-3-4-6-18(15)16-7-8-19(23(28)26-2)20(13-16)30-17-11-12-27(14-17)24(29)21-9-10-22(25)31-21/h3-10,13,17H,11-12,14H2,1-2H3,(H,26,28)/t17-/m1/s1
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n/an/a 6.46E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122752
PNG
(CHEMBL3623142)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1ccc(Br)s1)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C24H21BrN2O5S/c1-26-22(28)18-6-5-15(14-3-2-4-16(11-14)24(30)31)12-19(18)32-17-9-10-27(13-17)23(29)20-7-8-21(25)33-20/h2-8,11-12,17H,9-10,13H2,1H3,(H,26,28)(H,30,31)
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n/an/a 7.41E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Acinetobacter baumannii)
BDBM50533425
PNG
(CHEMBL4576855)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Acinetobacter baumannii UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing p...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Acinetobacter baumannii)
BDBM50533424
PNG
(CHEMBL4574148)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
Show InChI InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Acinetobacter baumannii UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing p...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM50533425
PNG
(CHEMBL4576855)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Pseudomonas aeruginosa UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pr...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Klebsiella pneumoniae)
BDBM50533425
PNG
(CHEMBL4576855)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Klebsiella pneumoniae UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pre...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM50533424
PNG
(CHEMBL4574148)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
Show InChI InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Pseudomonas aeruginosa UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pr...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122754
PNG
(CHEMBL3623140)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C31H32BrN3O7/c1-31(2,3)42-30(40)34-25-11-9-21(32)16-24(25)28(37)35-13-12-22(17-35)41-26-15-19(8-10-23(26)27(36)33-4)18-6-5-7-20(14-18)29(38)39/h5-11,14-16,22H,12-13,17H2,1-4H3,(H,33,36)(H,34,40)(H,38,39)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122753
PNG
(CHEMBL3623141)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1cc(Br)ccc1N)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H24BrN3O5/c1-29-24(31)20-7-5-16(15-3-2-4-17(11-15)26(33)34)12-23(20)35-19-9-10-30(14-19)25(32)21-13-18(27)6-8-22(21)28/h2-8,11-13,19H,9-10,14,28H2,1H3,(H,29,31)(H,33,34)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Klebsiella pneumoniae)
BDBM50533424
PNG
(CHEMBL4574148)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
Show InChI InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Klebsiella pneumoniae UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pre...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122744
PNG
(CHEMBL3623149)
Show SMILES CNC(=O)c1ccccc1OC1CCN(C1)C(=O)c1ccc(Br)s1
Show InChI InChI=1S/C17H17BrN2O3S/c1-19-16(21)12-4-2-3-5-13(12)23-11-8-9-20(10-11)17(22)14-6-7-15(18)24-14/h2-7,11H,8-10H2,1H3,(H,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122745
PNG
(CHEMBL3623148)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1
Show InChI InChI=1S/C23H21BrN2O3S/c1-25-22(27)18-8-7-16(15-5-3-2-4-6-15)13-19(18)29-17-11-12-26(14-17)23(28)20-9-10-21(24)30-20/h2-10,13,17H,11-12,14H2,1H3,(H,25,27)/t17-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair