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Compile Data Set for Download or QSAR

Found 37 hits of ic50 data for polymerid = 50004605   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382339
PNG
(CHEMBL2024338)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1Cl)C(O)=O
Show InChI InChI=1S/C31H43ClN7O19P3S/c1-31(2,25(43)28(44)35-8-7-21(41)34-9-10-62-20(30(45)46)11-18(40)16-5-3-4-6-17(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,19-20,23-25,29,42-43H,7-13H2,1-2H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20?,23-,24-,25+,29-/m1/s1
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n/an/a 103n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382338
PNG
(CHEMBL2024344)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C31H42Cl2N7O19P3S/c1-31(2,25(44)28(45)36-6-5-21(42)35-7-8-63-20(30(46)47)10-18(41)16-4-3-15(32)9-17(16)33)12-56-62(53,54)59-61(51,52)55-11-19-24(58-60(48,49)50)23(43)29(57-19)40-14-39-22-26(34)37-13-38-27(22)40/h3-4,9,13-14,19-20,23-25,29,43-44H,5-8,10-12H2,1-2H3,(H,35,42)(H,36,45)(H,46,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t19-,20?,23-,24-,25+,29-/m1/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382351
PNG
(CHEMBL2024339)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1Br)C(O)=O
Show InChI InChI=1S/C31H43BrN7O19P3S/c1-31(2,25(43)28(44)35-8-7-21(41)34-9-10-62-20(30(45)46)11-18(40)16-5-3-4-6-17(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,19-20,23-25,29,42-43H,7-13H2,1-2H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20?,23-,24-,25+,29-/m1/s1
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n/an/a 135n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382349
PNG
(CHEMBL2024341)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C31H43N8O21P3S/c1-31(2,25(43)28(44)34-8-7-21(41)33-9-10-64-20(30(45)46)11-18(40)16-5-3-4-6-17(16)39(47)48)13-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(42)29(58-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19-20,23-25,29,42-43H,7-13H2,1-2H3,(H,33,41)(H,34,44)(H,45,46)(H,52,53)(H,54,55)(H2,32,35,36)(H2,49,50,51)/t19-,20?,23-,24-,25+,29-/m1/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382352
PNG
(CHEMBL2024337)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1F)C(O)=O
Show InChI InChI=1S/C31H43FN7O19P3S/c1-31(2,25(43)28(44)35-8-7-21(41)34-9-10-62-20(30(45)46)11-18(40)16-5-3-4-6-17(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,19-20,23-25,29,42-43H,7-13H2,1-2H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20?,23-,24-,25+,29-/m1/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382350
PNG
(CHEMBL2024340)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1I)C(O)=O
Show InChI InChI=1S/C31H43IN7O19P3S/c1-31(2,25(43)28(44)35-8-7-21(41)34-9-10-62-20(30(45)46)11-18(40)16-5-3-4-6-17(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,19-20,23-25,29,42-43H,7-13H2,1-2H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20?,23-,24-,25+,29-/m1/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382337
PNG
(CHEMBL2024335)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H43ClN7O19P3S/c1-31(2,25(43)28(44)35-8-7-21(41)34-9-10-62-20(30(45)46)11-18(40)16-3-5-17(32)6-4-16)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,19-20,23-25,29,42-43H,7-13H2,1-2H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20?,23-,24-,25+,29-/m1/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382346
PNG
(CHEMBL2024345)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C31H42Cl2N7O18P3S/c1-31(2,26(45)29(46)36-8-7-21(42)35-9-10-62-22(43)6-5-19(41)17-4-3-16(32)11-18(17)33)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(44)30(56-20)40-15-39-23-27(34)37-14-38-28(23)40/h3-4,11,14-15,20,24-26,30,44-45H,5-10,12-13H2,1-2H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382341
PNG
(CHEMBL2024257)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1C(F)(F)F)C(O)=O)c1ccccc1
Show InChI InChI=1S/C19H18F3NO3/c1-12(13-7-3-2-4-8-13)23-16(18(25)26)11-17(24)14-9-5-6-10-15(14)19(20,21)22/h2-10,12,16,23H,11H2,1H3,(H,25,26)/t12-,16?/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382342
PNG
(CHEMBL2024256)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1Cl)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18ClNO3/c1-12(13-7-3-2-4-8-13)20-16(18(22)23)11-17(21)14-9-5-6-10-15(14)19/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329094
PNG
((Z)-methyl 2-(2-oxo-2H-benzo[b][1,4]oxazin-3(4H)-y...)
Show SMILES COC(=O)Cc1nc2ccccc2oc1=O
Show InChI InChI=1S/C11H9NO4/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5H,6H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382343
PNG
(CHEMBL2024255)
Show SMILES C[C@H](NC(CC(=O)c1ccc(Cl)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18ClNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382348
PNG
(CHEMBL2024342)
Show SMILES COc1ccccc1C(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(43)29(44)35-9-8-22(41)34-10-11-63-21(31(45)46)12-18(40)17-6-4-5-7-19(17)54-3)14-56-62(52,53)59-61(50,51)55-13-20-25(58-60(47,48)49)24(42)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h4-7,15-16,20-21,24-26,30,42-43H,8-14H2,1-3H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,21?,24-,25-,26+,30-/m1/s1
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n/an/a 1.21E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382347
PNG
(CHEMBL2024343)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1cccc(Cl)c1)C(O)=O
Show InChI InChI=1S/C31H43ClN7O19P3S/c1-31(2,25(43)28(44)35-7-6-21(41)34-8-9-62-20(30(45)46)11-18(40)16-4-3-5-17(32)10-16)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-5,10,14-15,19-20,23-25,29,42-43H,6-9,11-13H2,1-2H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20?,23-,24-,25+,29-/m1/s1
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n/an/a 1.41E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382344
PNG
(CHEMBL2024254)
Show SMILES C[C@H](NC(CC(=O)c1ccc(F)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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n/an/a 1.44E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329087
PNG
((Z)-methyl 2-(6-(ethylsulfonyl)-2-oxo-2H-benzo[b][...)
Show SMILES CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)OC)nc2c1
Show InChI InChI=1S/C13H13NO6S/c1-3-21(17,18)8-4-5-11-9(6-8)14-10(13(16)20-11)7-12(15)19-2/h4-6H,3,7H2,1-2H3
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n/an/a 1.79E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329088
PNG
((Z)-methyl 2-(7-methyl-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2ccc(C)cc2oc1=O
Show InChI InChI=1S/C12H11NO4/c1-7-3-4-8-10(5-7)17-12(15)9(13-8)6-11(14)16-2/h3-5H,6H2,1-2H3
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n/an/a 1.82E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329091
PNG
((Z)-methyl 2-(7-nitro-2-oxo-2H-benzo[b][1,4]oxazin...)
Show SMILES COC(=O)Cc1nc2ccc(cc2oc1=O)[N+]([O-])=O
Show InChI InChI=1S/C11H8N2O6/c1-18-10(14)5-8-11(15)19-9-4-6(13(16)17)2-3-7(9)12-8/h2-4H,5H2,1H3
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n/an/a 2.03E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329083
PNG
((Z)-methyl 2-(6-methyl-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(C)ccc2oc1=O
Show InChI InChI=1S/C12H11NO4/c1-7-3-4-10-8(5-7)13-9(12(15)17-10)6-11(14)16-2/h3-5H,6H2,1-2H3
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n/an/a 2.31E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329082
PNG
((Z)-methyl 2-(5-methyl-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2c(C)cccc2oc1=O
Show InChI InChI=1S/C12H11NO4/c1-7-4-3-5-9-11(7)13-8(12(15)17-9)6-10(14)16-2/h3-5H,6H2,1-2H3
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n/an/a 2.41E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329084
PNG
((Z)-methyl 2-(6-fluoro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(F)ccc2oc1=O
Show InChI InChI=1S/C11H8FNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
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n/an/a 2.70E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329086
PNG
((Z)-methyl 2-(6-nitro-2-oxo-2H-benzo[b][1,4]oxazin...)
Show SMILES COC(=O)Cc1nc2cc(ccc2oc1=O)[N+]([O-])=O
Show InChI InChI=1S/C11H8N2O6/c1-18-10(14)5-8-11(15)19-9-3-2-6(13(16)17)4-7(9)12-8/h2-4H,5H2,1H3
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n/an/a 2.82E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329089
PNG
((Z)-methyl 2-(7-fluoro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2ccc(F)cc2oc1=O
Show InChI InChI=1S/C11H8FNO4/c1-16-10(14)5-8-11(15)17-9-4-6(12)2-3-7(9)13-8/h2-4H,5H2,1H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382353
PNG
(CHEMBL2024336)
Show SMILES COc1ccc(cc1)C(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(43)29(44)35-9-8-22(41)34-10-11-63-21(31(45)46)12-19(40)17-4-6-18(54-3)7-5-17)14-56-62(52,53)59-61(50,51)55-13-20-25(58-60(47,48)49)24(42)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h4-7,15-16,20-21,24-26,30,42-43H,8-14H2,1-3H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,21?,24-,25-,26+,30-/m1/s1
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n/an/a 3.35E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329090
PNG
((Z)-methyl 2-(7-chloro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2ccc(Cl)cc2oc1=O
Show InChI InChI=1S/C11H8ClNO4/c1-16-10(14)5-8-11(15)17-9-4-6(12)2-3-7(9)13-8/h2-4H,5H2,1H3
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n/an/a 3.57E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329085
PNG
((Z)-methyl 2-(6-chloro-2-oxo-2H-benzo[b][1,4]oxazi...)
Show SMILES COC(=O)Cc1nc2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C11H8ClNO4/c1-16-10(14)5-8-11(15)17-9-3-2-6(12)4-7(9)13-8/h2-4H,5H2,1H3
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n/an/a 4.63E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382354
PNG
(CHEMBL2024253)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H19NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16,19H,12H2,1H3,(H,21,22)/t13-,16?/m0/s1
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n/an/a 5.27E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382340
PNG
(CHEMBL2024258)
Show SMILES COc1ccccc1C(=O)CC(N[C@@H](C)c1ccccc1)C(O)=O
Show InChI InChI=1S/C19H21NO4/c1-13(14-8-4-3-5-9-14)20-16(19(22)23)12-17(21)15-10-6-7-11-18(15)24-2/h3-11,13,16,20H,12H2,1-2H3,(H,22,23)/t13-,16?/m0/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382341
PNG
(CHEMBL2024257)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1C(F)(F)F)C(O)=O)c1ccccc1
Show InChI InChI=1S/C19H18F3NO3/c1-12(13-7-3-2-4-8-13)23-16(18(25)26)11-17(24)14-9-5-6-10-15(14)19(20,21)22/h2-10,12,16,23H,11H2,1H3,(H,25,26)/t12-,16?/m0/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382344
PNG
(CHEMBL2024254)
Show SMILES C[C@H](NC(CC(=O)c1ccc(F)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382354
PNG
(CHEMBL2024253)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H19NO3/c1-13(14-8-4-2-5-9-14)19-16(18(21)22)12-17(20)15-10-6-3-7-11-15/h2-11,13,16,19H,12H2,1H3,(H,21,22)/t13-,16?/m0/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382340
PNG
(CHEMBL2024258)
Show SMILES COc1ccccc1C(=O)CC(N[C@@H](C)c1ccccc1)C(O)=O
Show InChI InChI=1S/C19H21NO4/c1-13(14-8-4-3-5-9-14)20-16(19(22)23)12-17(21)15-10-6-7-11-18(15)24-2/h3-11,13,16,20H,12H2,1-2H3,(H,22,23)/t13-,16?/m0/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382342
PNG
(CHEMBL2024256)
Show SMILES C[C@H](NC(CC(=O)c1ccccc1Cl)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18ClNO3/c1-12(13-7-3-2-4-8-13)20-16(18(22)23)11-17(21)14-9-5-6-10-15(14)19/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382343
PNG
(CHEMBL2024255)
Show SMILES C[C@H](NC(CC(=O)c1ccc(Cl)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18ClNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329092
PNG
((Z)-methyl 2-(3-oxo-3,4-dihydroquinoxalin-2(1H)-yl...)
Show SMILES COC(=O)Cc1nc2ccccc2[nH]c1=O
Show InChI InChI=1S/C11H10N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h2-5H,6H2,1H3,(H,13,15)
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n/an/a>1.22E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50329093
PNG
((Z)-methyl 2-(2-oxo-2H-benzo[b][1,4]thiazin-3(4H)-...)
Show SMILES COC(=O)Cc1nc2ccccc2sc1=O
Show InChI InChI=1S/C11H9NO3S/c1-15-10(13)6-8-11(14)16-9-5-3-2-4-7(9)12-8/h2-5H,6H2,1H3
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n/an/a>1.40E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis


Bioorg Med Chem Lett 20: 6306-9 (2010)

More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382345
PNG
(CHEMBL2024346)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C30H42Cl2N7O17P3S/c1-30(2,25(43)28(44)35-7-5-21(41)34-8-10-60-9-6-19(40)17-4-3-16(31)11-18(17)32)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(42)29(54-20)39-15-38-22-26(33)36-14-37-27(22)39/h3-4,11,14-15,20,23-25,29,42-43H,5-10,12-13H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20-,23-,24-,25+,29-/m1/s1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


Citation and Details
More data for this
Ligand-Target Pair