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PubMed code 21377772

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342781
PNG
((3S,6S,7R)-7-tert-Butyldiphenylsilyloxymethyl-4-N-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)C(=O)N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C53H83N5O10Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-31-47(60)67-45-37-58(34-26-19-25-33-57-35-32-46(59)56-52(57)64)43(39-65-51-49(62)48(61)44(36-54)68-51)50(63)55-42(45)38-66-69(53(2,3)4,40-27-20-17-21-28-40)41-29-22-18-23-30-41/h17-18,20-23,27-30,32,35,42-45,48-49,51,61-62H,5-16,19,24-26,31,33-34,36-39,54H2,1-4H3,(H,55,63)(H,56,59,64)/t42-,43+,44-,45+,48-,49-,51-/m1/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342779
PNG
((3S,6S,7R)-7-tert-Butyldiphenylsilyloxymethyl-4-N-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC(CC)(CC)O[C@@H]23)C(=O)N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C58H89N7O10Si/c1-7-10-11-12-13-14-15-16-17-18-19-20-28-35-51(67)72-49-41-65(38-30-23-29-37-64-39-36-50(66)62-56(64)69)47(43-70-55-53-52(48(73-55)40-60-63-59)74-58(8-2,9-3)75-53)54(68)61-46(49)42-71-76(57(4,5)6,44-31-24-21-25-32-44)45-33-26-22-27-34-45/h21-22,24-27,31-34,36,39,46-49,52-53,55H,7-20,23,28-30,35,37-38,40-43H2,1-6H3,(H,61,68)(H,62,66,69)/t46-,47+,48-,49+,52-,53-,55-/m1/s1
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n/an/a 1.90E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342782
PNG
((3S,6S,7R)-3-(5-Amino-5-deoxy-beta-D-ribos-1-yl-me...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)C(=O)N[C@@H]1CO
Show InChI InChI=1S/C37H65N5O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-32(45)51-30-24-42(21-17-14-16-20-41-22-19-31(44)40-37(41)49)28(35(48)39-27(30)25-43)26-50-36-34(47)33(46)29(23-38)52-36/h19,22,27-30,33-34,36,43,46-47H,2-18,20-21,23-26,38H2,1H3,(H,39,48)(H,40,44,49)/t27-,28+,29-,30+,33-,34-,36-/m1/s1
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n/an/a 2.20E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342778
PNG
((3S,6S,7R)-3,7-Dihydroxymethyl-6-palmitoyloxy-4-N-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO)C(=O)N[C@@H]1CO
Show InChI InChI=1S/C32H56N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-30(40)43-28-23-36(27(25-38)31(41)33-26(28)24-37)21-17-14-16-20-35-22-19-29(39)34-32(35)42/h19,22,26-28,37-38H,2-18,20-21,23-25H2,1H3,(H,33,41)(H,34,39,42)/t26-,27+,28+/m1/s1
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n/an/a 2.70E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342784
PNG
((3S,6S,7R)-3,7-Di-(5-amino-5-deoxy-2,3-O-isopentyl...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO[C@@H]2O[C@H](CN)[C@H]3OC(CC)(CC)O[C@@H]23)C(=O)N[C@@H]1CO[C@@H]1O[C@H](CN)[C@H]2OC(CC)(CC)O[C@@H]12
Show InChI InChI=1S/C52H90N6O13/c1-6-11-12-13-14-15-16-17-18-19-20-21-23-26-42(60)65-40-33-58(29-25-22-24-28-57-30-27-41(59)56-50(57)62)37(35-64-49-46-44(39(32-54)67-49)69-52(9-4,10-5)71-46)47(61)55-36(40)34-63-48-45-43(38(31-53)66-48)68-51(7-2,8-3)70-45/h27,30,36-40,43-46,48-49H,6-26,28-29,31-35,53-54H2,1-5H3,(H,55,61)(H,56,59,62)/t36-,37+,38-,39-,40+,43-,44-,45-,46-,48-,49-/m1/s1
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n/an/a 3.10E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342790
PNG
((3S,6S,7R)-7-(tert-Butyldiphenylsilyloxymethyl)-3-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO)C(=O)N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C48H74N4O7Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-31-45(55)59-43-36-52(34-26-19-25-33-51-35-32-44(54)50-47(51)57)42(37-53)46(56)49-41(43)38-58-60(48(2,3)4,39-27-20-17-21-28-39)40-29-22-18-23-30-40/h17-18,20-23,27-30,32,35,41-43,53H,5-16,19,24-26,31,33-34,36-38H2,1-4H3,(H,49,56)(H,50,54,57)/t41-,42+,43+/m1/s1
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n/an/a 3.80E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342783
PNG
((3S,6S,7R)-3,7-Di-(5-azido-5-deoxy-2,3-O-isopentyl...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC(CC)(CC)O[C@@H]23)C(=O)N[C@@H]1CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(CC)(CC)O[C@@H]12
Show InChI InChI=1S/C52H86N10O13/c1-6-11-12-13-14-15-16-17-18-19-20-21-23-26-42(64)69-40-33-62(29-25-22-24-28-61-30-27-41(63)58-50(61)66)37(35-68-49-46-44(39(71-49)32-56-60-54)73-52(9-4,10-5)75-46)47(65)57-36(40)34-67-48-45-43(38(70-48)31-55-59-53)72-51(7-2,8-3)74-45/h27,30,36-40,43-46,48-49H,6-26,28-29,31-35H2,1-5H3,(H,57,65)(H,58,63,66)/t36-,37+,38-,39-,40+,43-,44-,45-,46-,48-,49-/m1/s1
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n/an/a 4.20E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342780
PNG
((3S,6S,7R)-7-tert-Butyldiphenylsilyloxymethyl-4-N-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO[C@@H]2O[C@H](CN)[C@H]3OC(CC)(CC)O[C@@H]23)C(=O)N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C58H91N5O10Si/c1-7-10-11-12-13-14-15-16-17-18-19-20-28-35-51(65)70-49-41-63(38-30-23-29-37-62-39-36-50(64)61-56(62)67)47(43-68-55-53-52(48(40-59)71-55)72-58(8-2,9-3)73-53)54(66)60-46(49)42-69-74(57(4,5)6,44-31-24-21-25-32-44)45-33-26-22-27-34-45/h21-22,24-27,31-34,36,39,46-49,52-53,55H,7-20,23,28-30,35,37-38,40-43,59H2,1-6H3,(H,60,66)(H,61,64,67)/t46-,47+,48-,49+,52-,53-,55-/m1/s1
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n/an/a 6.20E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342789
PNG
((3S,6S,7R)-7-tert-Butyldiphenylsilyloxymethyl-4-N-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(C)[C@@H](CO[C@@H]2O[C@H](CN)[C@H]3OC(CC)(CC)O[C@@H]23)C(=O)N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C50H81N3O8Si/c1-8-11-12-13-14-15-16-17-18-19-20-21-28-33-44(54)58-43-35-53(7)41(37-56-48-46-45(42(34-51)59-48)60-50(9-2,10-3)61-46)47(55)52-40(43)36-57-62(49(4,5)6,38-29-24-22-25-30-38)39-31-26-23-27-32-39/h22-27,29-32,40-43,45-46,48H,8-21,28,33-37,51H2,1-7H3,(H,52,55)/t40-,41+,42-,43+,45-,46-,48-/m1/s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342786
PNG
((3S,6S,7R)-3-(Benzyloxymethyl)-7-(tertbutyldipheny...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](COCc2ccccc2)C(=O)N[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C55H80N4O7Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-27-36-52(61)66-50-41-59(39-29-20-28-38-58-40-37-51(60)57-54(58)63)49(44-64-42-45-30-21-17-22-31-45)53(62)56-48(50)43-65-67(55(2,3)4,46-32-23-18-24-33-46)47-34-25-19-26-35-47/h17-19,21-26,30-35,37,40,48-50H,5-16,20,27-29,36,38-39,41-44H2,1-4H3,(H,56,62)(H,57,60,63)/t48-,49+,50+/m1/s1
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n/an/a 1.40E+6n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342787
PNG
((3S,6S,7R)-3-(Benzyloxymethyl)-7-(tertbutyldipheny...)
Show SMILES CC(C)(C)[Si](OC[C@H]1NC(=O)[C@H](COCc2ccccc2)N(CCCCn2ccc(=O)[nH]c2=O)C[C@@H]1O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H48N4O6Si/c1-38(2,3)49(30-17-9-5-10-18-30,31-19-11-6-12-20-31)48-27-32-34(43)25-42(23-14-13-22-41-24-21-35(44)40-37(41)46)33(36(45)39-32)28-47-26-29-15-7-4-8-16-29/h4-12,15-21,24,32-34,43H,13-14,22-23,25-28H2,1-3H3,(H,39,45)(H,40,44,46)/t32-,33+,34+/m1/s1
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n/an/a 1.60E+6n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342788
PNG
((3S,6S,7R)-3,7-Dihydroxymethyl-4-N-methyl-6-palmit...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(C)[C@@H](CO)C(=O)N[C@@H]1CO
Show InChI InChI=1S/C24H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(29)31-22-17-26(2)21(19-28)24(30)25-20(22)18-27/h20-22,27-28H,3-19H2,1-2H3,(H,25,30)/t20-,21+,22+/m1/s1
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n/an/a 1.74E+6n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))
BDBM50342785
PNG
((3S,6S,7R)-3,7-Di-(5-amino-5-deoxy-beta-D-ribos-1-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(CCCCCn2ccc(=O)[nH]c2=O)[C@@H](CO[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)C(=O)N[C@@H]1CO[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C42H74N6O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-34(50)59-32-25-48(21-17-14-16-20-47-22-19-33(49)46-42(47)56)29(27-58-41-38(54)36(52)31(24-44)61-41)39(55)45-28(32)26-57-40-37(53)35(51)30(23-43)60-40/h19,22,28-32,35-38,40-41,51-54H,2-18,20-21,23-27,43-44H2,1H3,(H,45,55)(H,46,49,56)/t28-,29+,30-,31-,32+,35-,36-,37-,38-,40-,41-/m1/s1
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n/an/a 2.80E+6n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY after 30 mins


Eur J Med Chem 46: 1582-92 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.006
BindingDB Entry DOI: 10.7270/Q2FF3SPR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%