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Compile Data Set for Download or QSAR

Found 33 hits Enz. Inhib. hit(s) with Target = 'Glutamate racemase' AND taxid = 226185   
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
Glutamate racemase


(Enterococcus faecalis)
BDBM50245790
PNG
(4-amino-2-(butylthio)-8-(3,4-dichlorobenzyl)pterid...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
Show InChI InChI=1S/C17H17Cl2N5O2S/c1-2-3-6-27-17-22-13(20)12-14(23-17)24(16(26)15(25)21-12)8-9-4-5-10(18)11(19)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H2,20,22,23)
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n/an/a 650n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245948
PNG
(2-(butylthio)-8-(4-fluorobenzyl)-4-(methylamino)pt...)
Show SMILES CCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C18H20FN5O2S/c1-3-4-9-27-18-22-14(20-2)13-15(23-18)24(17(26)16(25)21-13)10-11-5-7-12(19)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,21,25)(H,20,22,23)
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n/an/a 900n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263189
PNG
(9-(3-chloro-2,6-difluorobenzyl)-2-(butylthio)-9H-p...)
Show SMILES CCCCSc1ncc2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
Show InChI InChI=1S/C16H15ClF2N4S/c1-2-3-6-24-16-20-7-13-15(22-16)23(9-21-13)8-10-12(18)5-4-11(17)14(10)19/h4-5,7,9H,2-3,6,8H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245949
PNG
(2-(butylthio)-4-(dimethylamino)-8-(4-fluorobenzyl)...)
Show SMILES CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C19H22FN5O2S/c1-4-5-10-28-19-22-15(24(2)3)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263105
PNG
(9-(2-methoxy-5-nitrobenzyl)-2-(butylthio)-9H-purin...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3cc(ccc3OC)[N+]([O-])=O)c2n1
Show InChI InChI=1S/C17H20N6O3S/c1-3-4-7-27-17-20-15(18)14-16(21-17)22(10-19-14)9-11-8-12(23(24)25)5-6-13(11)26-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,20,21)
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n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245789
PNG
(4-amino-2-(butylthio)-8-(2,6-difluorobenzyl)pterid...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C17H17F2N5O2S/c1-2-3-7-27-17-22-13(20)12-14(23-17)24(16(26)15(25)21-12)8-9-10(18)5-4-6-11(9)19/h4-6H,2-3,7-8H2,1H3,(H,21,25)(H2,20,22,23)
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n/an/a 1.50E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245788
PNG
(4-amino-2-(butylthio)-8-(3,5-dimethoxybenzyl)pteri...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cc(OC)cc(OC)c3)c2n1
Show InChI InChI=1S/C19H23N5O4S/c1-4-5-6-29-19-22-15(20)14-16(23-19)24(18(26)17(25)21-14)10-11-7-12(27-2)9-13(8-11)28-3/h7-9H,4-6,10H2,1-3H3,(H,21,25)(H2,20,22,23)
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n/an/a 1.70E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50246530
PNG
(4-amino-8-benzyl-2-(cyclopentylthio)pteridine-6,7(...)
Show SMILES Nc1nc(SC2CCCC2)nc2n(Cc3ccccc3)c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C18H19N5O2S/c19-14-13-15(22-18(21-14)26-12-8-4-5-9-12)23(17(25)16(24)20-13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,20,24)(H2,19,21,22)
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n/an/a 1.90E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263187
PNG
(9-(3-chloro-2,6-difluorobenzyl)-2-butoxy-N-(pyridi...)
Show SMILES CCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
Show InChI InChI=1S/C22H21ClF2N6O/c1-2-3-9-32-22-29-20(27-11-14-5-4-8-26-10-14)19-21(30-22)31(13-28-19)12-15-17(24)7-6-16(23)18(15)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,27,29,30)
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n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245950
PNG
(2-(butylthio)-8-(4-fluorobenzyl)-4-(3-hydroxyazeti...)
Show SMILES CCCCSc1nc(N2CC(O)C2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C20H22FN5O3S/c1-2-3-8-30-20-23-16(25-10-14(27)11-25)15-17(24-20)26(19(29)18(28)22-15)9-12-4-6-13(21)7-5-12/h4-7,14,27H,2-3,8-11H2,1H3,(H,22,28)
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n/an/a 2.10E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263107
PNG
(9-(3-chloro-2,6-difluorobenzyl)-2-(butylthio)-9H-p...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
Show InChI InChI=1S/C16H16ClF2N5S/c1-2-3-6-25-16-22-14(20)13-15(23-16)24(8-21-13)7-9-11(18)5-4-10(17)12(9)19/h4-5,8H,2-3,6-7H2,1H3,(H2,20,22,23)
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n/an/a 2.20E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50246529
PNG
(4-amino-8-benzyl-2-(butylthio)pteridine-6,7(5H,8H)...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C17H19N5O2S/c1-2-3-9-25-17-20-13(18)12-14(21-17)22(16(24)15(23)19-12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,19,23)(H2,18,20,21)
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n/an/a 2.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245993
PNG
(2-(butylthio)-8-(4-fluorobenzyl)-4-(2-morpholinoet...)
Show SMILES CCCCSc1nc(NCCN2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C23H29FN6O3S/c1-2-3-14-34-23-27-19(25-8-9-29-10-12-33-13-11-29)18-20(28-23)30(22(32)21(31)26-18)15-16-4-6-17(24)7-5-16/h4-7H,2-3,8-15H2,1H3,(H,26,31)(H,25,27,28)
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n/an/a 2.50E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245847
PNG
(4-amino-2-(butylthio)-8-(4-fluorobenzyl)pteridine-...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C17H18FN5O2S/c1-2-3-8-26-17-21-13(19)12-14(22-17)23(16(25)15(24)20-12)9-10-4-6-11(18)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,20,24)(H2,19,21,22)
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n/an/a 3.50E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263106
PNG
(9-(2,6-difluorobenzyl)-2-(butylthio)-9H-purin-6-am...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C16H17F2N5S/c1-2-3-7-24-16-21-14(19)13-15(22-16)23(9-20-13)8-10-11(17)5-4-6-12(10)18/h4-6,9H,2-3,7-8H2,1H3,(H2,19,21,22)
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n/an/a 4.10E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263141
PNG
(9-(2,6-difluoro-3-methylbenzyl)-2-(1,1,1,2,2-penta...)
Show SMILES CCC(Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H16F7N5O/c1-3-11(17(21,22)18(23,24)25)31-16-28-14(26)13-15(29-16)30(7-27-13)6-9-10(19)5-4-8(2)12(9)20/h4-5,7,11H,3,6H2,1-2H3,(H2,26,28,29)
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n/an/a 4.30E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263191
PNG
(3-(2,6-difluorobenzyl)-5-(butylthio)-3H-[1,2,3]tri...)
Show SMILES CCCCSc1nc(N)c2nnn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C15H16F2N6S/c1-2-3-7-24-15-19-13(18)12-14(20-15)23(22-21-12)8-9-10(16)5-4-6-11(9)17/h4-6H,2-3,7-8H2,1H3,(H2,18,19,20)
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n/an/a 4.30E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263108
PNG
(9-(2,6-difluoro-3-methylbenzyl)-2-(butylthio)-9H-p...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
Show InChI InChI=1S/C17H19F2N5S/c1-3-4-7-25-17-22-15(20)14-16(23-17)24(9-21-14)8-11-12(18)6-5-10(2)13(11)19/h5-6,9H,3-4,7-8H2,1-2H3,(H2,20,22,23)
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n/an/a 5.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263144
PNG
(9-(2,6-difluorobenzyl)-2-butoxy-N-methyl-9H-purin-...)
Show SMILES CCCCOc1nc(NC)c2ncn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C17H19F2N5O/c1-3-4-8-25-17-22-15(20-2)14-16(23-17)24(10-21-14)9-11-12(18)6-5-7-13(11)19/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,22,23)
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n/an/a 5.50E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263188
PNG
(2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-y...)
Show SMILES CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
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n/an/a 5.80E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate racemase


(Enterococcus faecalis)
BDBM50245951
PNG
(2-(butylthio)-8-(4-fluorobenzyl)-4-(4-methylpipera...)
Show SMILES CCCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C22H27FN6O2S/c1-3-4-13-32-22-25-18(28-11-9-27(2)10-12-28)17-19(26-22)29(21(31)20(30)24-17)14-15-5-7-16(23)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,24,30)
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n/an/a 6.10E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50246527
PNG
(2-(butylthio)-9-(4-nitrobenzyl)-9H-purin-6-amine |...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3ccc(cc3)[N+]([O-])=O)c2n1
Show InChI InChI=1S/C16H18N6O2S/c1-2-3-8-25-16-19-14(17)13-15(20-16)21(10-18-13)9-11-4-6-12(7-5-11)22(23)24/h4-7,10H,2-3,8-9H2,1H3,(H2,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263067
PNG
(9-(3-nitrobenzyl)-2-(butylthio)-9H-purin-6-amine |...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3cccc(c3)[N+]([O-])=O)c2n1
Show InChI InChI=1S/C16H18N6O2S/c1-2-3-7-25-16-19-14(17)13-15(20-16)21(10-18-13)9-11-5-4-6-12(8-11)22(23)24/h4-6,8,10H,2-3,7,9H2,1H3,(H2,17,19,20)
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n/an/a 9.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263109
PNG
(9-(2,6-difluoro-3-methylbenzyl)-2-butoxy-9H-purin-...)
Show SMILES CCCCOc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
Show InChI InChI=1S/C17H19F2N5O/c1-3-4-7-25-17-22-15(20)14-16(23-17)24(9-21-14)8-11-12(18)6-5-10(2)13(11)19/h5-6,9H,3-4,7-8H2,1-2H3,(H2,20,22,23)
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n/an/a 9.80E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245787
PNG
(4-amino-8-butyl-2-(butylthio)pteridine-6,7(5H,8H)-...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(CCCC)c2n1
Show InChI InChI=1S/C14H21N5O2S/c1-3-5-7-19-11-9(16-12(20)13(19)21)10(15)17-14(18-11)22-8-6-4-2/h3-8H2,1-2H3,(H,16,20)(H2,15,17,18)
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n/an/a 1.10E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263190
PNG
(9-(2,6-difluoro-3-methylbenzyl)-2-(butylthio)-1H-p...)
Show SMILES CCCCSc1nc2n(Cc3c(F)ccc(C)c3F)cnc2c(=O)[nH]1
Show InChI InChI=1S/C17H18F2N4OS/c1-3-4-7-25-17-21-15-14(16(24)22-17)20-9-23(15)8-11-12(18)6-5-10(2)13(11)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,22,24)
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n/an/a 1.15E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50246528
PNG
(4-amino-8-benzyl-2-(benzylthio)pteridine-6,7(5H,8H...)
Show SMILES Nc1nc(SCc2ccccc2)nc2n(Cc3ccccc3)c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C20H17N5O2S/c21-16-15-17(24-20(23-16)28-12-14-9-5-2-6-10-14)25(19(27)18(26)22-15)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H2,21,23,24)
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n/an/a 2.10E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263142
PNG
(9-(2,6-difluorobenzyl)-N2-butyl-9H-purine-2,6-diam...)
Show SMILES CCCCNc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C16H18F2N6/c1-2-3-7-20-16-22-14(19)13-15(23-16)24(9-21-13)8-10-11(17)5-4-6-12(10)18/h4-6,9H,2-3,7-8H2,1H3,(H3,19,20,22,23)
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n/an/a 2.61E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263240
PNG
(9-(2,6-difluorobenzyl)-6-amino-2-butoxy-7H-purin-8...)
Show SMILES CCCCOc1nc(N)c2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C16H17F2N5O2/c1-2-3-7-25-15-21-13(19)12-14(22-15)23(16(24)20-12)8-9-10(17)5-4-6-11(9)18/h4-6H,2-3,7-8H2,1H3,(H,20,24)(H2,19,21,22)
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n/an/a 3.81E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50245786
PNG
(4-amino-8-benzyl-2-(phenethylthio)pteridine-6,7(5H...)
Show SMILES Nc1nc(SCCc2ccccc2)nc2n(Cc3ccccc3)c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C21H19N5O2S/c22-17-16-18(25-21(24-17)29-12-11-14-7-3-1-4-8-14)26(20(28)19(27)23-16)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,23,27)(H2,22,24,25)
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n/an/a 5.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC


Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263143
PNG
(CHEMBL477196 | N-(1-(9-(2,6-difluoro-3-methylbenzy...)
Show SMILES CC(NC(C)=O)Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
Show InChI InChI=1S/C17H18F2N6O2/c1-8-4-5-12(18)11(13(8)19)6-25-7-21-14-15(20)23-17(24-16(14)25)27-10(3)22-9(2)26/h4-5,7,10H,6H2,1-3H3,(H,22,26)(H2,20,23,24)
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n/an/a 1.67E+5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50256462
PNG
(CHEMBL509706 | N-methyl-5-phenyl-3-(thiophen-2-yl)...)
Show SMILES CNC1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1
Show InChI InChI=1S/C20H17N3S/c1-21-20-19(17-12-7-13-24-17)23-18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)22-20/h2-13,19H,1H3,(H,21,22)
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n/an/a>4.00E+5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 19: 930-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.113
BindingDB Entry DOI: 10.7270/Q2J38SDJ
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)
BDBM50263145
PNG
(9-(2,6-difluoro-3-methylbenzyl)-N-benzyl-2-butoxy-...)
Show SMILES CCCCOc1nc(NCc2ccccc2)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
Show InChI InChI=1S/C24H25F2N5O/c1-3-4-12-32-24-29-22(27-13-17-8-6-5-7-9-17)21-23(30-24)31(15-28-21)14-18-19(25)11-10-16(2)20(18)26/h5-11,15H,3-4,12-14H2,1-2H3,(H,27,29,30)
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n/an/a>4.00E+5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI


Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair