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PubMed code 20537545

Compile data set for download or QSAR
Found 5 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


(Bacillus subtilis)		BDBM50321251
PNG
(2,5-Anhydro-1-deoxy-1-(uracil-1'-yl)-6-(5''-amino-...)
Show SMILES NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C15H23N3O9/c16-3-6-10(20)13(23)14(27-6)25-5-8-12(22)11(21)7(26-8)4-18-2-1-9(19)17-15(18)24/h1-2,6-8,10-14,20-23H,3-5,16H2,(H,17,19,24)/t6-,7+,8-,10-,11-,12-,13-,14-/m1/s1
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n/an/a 5.80E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis transferase MraY after 30 mins

Bioorg Med Chem 18: 4560-9 (2010)


Article DOI: 10.1016/j.bmc.2010.04.023
BindingDB Entry DOI: 10.7270/Q26W9B74
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Bacillus subtilis)		BDBM50321253
PNG
(2,5-Anhydro-3,4-dihydroxy-1-deoxy-1-(uracil-1'-yl)...)
Show SMILES NCc1cn(C[C@H]2O[C@@H](OC[C@H]3O[C@@H](Cn4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)nn1 |r|
Show InChI InChI=1S/C18H26N6O9/c19-3-8-4-24(22-21-8)6-10-14(27)16(29)17(33-10)31-7-11-15(28)13(26)9(32-11)5-23-2-1-12(25)20-18(23)30/h1-2,4,9-11,13-17,26-29H,3,5-7,19H2,(H,20,25,30)/t9-,10+,11+,13+,14+,15+,16+,17+/m0/s1
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n/an/a 5.95E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis transferase MraY after 30 mins

Bioorg Med Chem 18: 4560-9 (2010)


Article DOI: 10.1016/j.bmc.2010.04.023
BindingDB Entry DOI: 10.7270/Q26W9B74
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Bacillus subtilis)		BDBM50321255
PNG
(2,5-Anhydro-3,4-dihydroxy-1-deoxy-1-(uracil-1'-yl)...)
Show SMILES NC(N)=NCc1cn(C[C@H]2O[C@@H](OC[C@H]3O[C@@H](Cn4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)nn1 |r,wU:26.27,16.16,14.13,11.11,9.8,wD:32.35,30.32,28.30,(.53,-11.76,;1.28,-13.1,;.49,-14.42,;2.82,-13.12,;3.57,-14.46,;5.11,-14.48,;6.03,-13.25,;7.48,-13.74,;8.74,-12.85,;10.21,-13.32,;11.45,-12.41,;12.7,-13.32,;14.16,-12.85,;15.31,-13.88,;16.77,-13.41,;17.25,-11.94,;18.79,-11.94,;19.69,-10.7,;19.68,-9.15,;18.33,-8.4,;18.32,-6.85,;19.66,-6.06,;19.65,-4.52,;21,-6.83,;21.01,-8.37,;22.35,-9.13,;19.26,-13.41,;20.72,-13.89,;18.01,-14.31,;18.01,-15.85,;12.22,-14.79,;13.12,-16.03,;10.68,-14.79,;9.77,-16.03,;7.47,-15.28,;6,-15.74,)|
Show InChI InChI=1S/C19H28N8O9/c20-18(21)22-3-8-4-27(25-24-8)6-10-14(30)16(32)17(36-10)34-7-11-15(31)13(29)9(35-11)5-26-2-1-12(28)23-19(26)33/h1-2,4,9-11,13-17,29-32H,3,5-7H2,(H4,20,21,22)(H,23,28,33)/t9-,10+,11+,13+,14+,15+,16+,17+/m0/s1
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n/an/a 6.00E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis transferase MraY after 30 mins

Bioorg Med Chem 18: 4560-9 (2010)


Article DOI: 10.1016/j.bmc.2010.04.023
BindingDB Entry DOI: 10.7270/Q26W9B74
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Bacillus subtilis)		BDBM50321254
PNG
(2,5-Anhydro-3,4-dihydroxy-1-deoxy-1-(uracil-1'-yl)...)
Show SMILES O[C@@H]1[C@@H](CO[C@@H]2O[C@H](Cn3cc(CNC(=O)[C@@H]4CCCN4)nn3)[C@@H](O)[C@H]2O)O[C@@H](Cn2ccc(=O)[nH]c2=O)[C@H]1O |r|
Show InChI InChI=1S/C23H33N7O10/c31-16-3-5-29(23(37)26-16)8-13-17(32)19(34)15(39-13)10-38-22-20(35)18(33)14(40-22)9-30-7-11(27-28-30)6-25-21(36)12-2-1-4-24-12/h3,5,7,12-15,17-20,22,24,32-35H,1-2,4,6,8-10H2,(H,25,36)(H,26,31,37)/t12-,13-,14+,15+,17+,18+,19+,20+,22+/m0/s1
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n/an/a 8.20E+5n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis transferase MraY after 30 mins

Bioorg Med Chem 18: 4560-9 (2010)


Article DOI: 10.1016/j.bmc.2010.04.023
BindingDB Entry DOI: 10.7270/Q26W9B74
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Bacillus subtilis)		BDBM50321252
PNG
(2,5-Anhydro-3,4-dihydroxy-1-deoxy-1-(uracil-1'-yl)...)
Show SMILES NC(N)=NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O |r,wU:22.23,12.12,10.9,7.7,5.4,wD:26.28,24.26,28.31,(2.61,-13.59,;3.95,-12.83,;3.96,-11.29,;5.28,-13.61,;6.62,-12.85,;8.08,-13.32,;9.33,-12.41,;10.57,-13.32,;12.04,-12.85,;13.18,-13.88,;14.65,-13.41,;15.12,-11.94,;16.66,-11.94,;17.57,-10.7,;17.55,-9.15,;16.21,-8.4,;16.2,-6.85,;17.54,-6.06,;17.53,-4.52,;18.88,-6.83,;18.89,-8.37,;20.23,-9.13,;17.14,-13.41,;18.6,-13.89,;15.89,-14.31,;15.89,-15.85,;10.1,-14.79,;11,-16.03,;8.56,-14.79,;7.65,-16.03,)|
Show InChI InChI=1S/C16H25N5O9/c17-15(18)19-3-6-10(23)13(26)14(30-6)28-5-8-12(25)11(24)7(29-8)4-21-2-1-9(22)20-16(21)27/h1-2,6-8,10-14,23-26H,3-5H2,(H4,17,18,19)(H,20,22,27)/t6-,7+,8-,10-,11-,12-,13-,14-/m1/s1
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n/an/a 1.79E+6n/an/an/an/an/an/a



Universit£ Paris Descartes

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis transferase MraY after 30 mins

Bioorg Med Chem 18: 4560-9 (2010)


Article DOI: 10.1016/j.bmc.2010.04.023
BindingDB Entry DOI: 10.7270/Q26W9B74
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%