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20 similar compounds to monomer 50382349

Compile data set for download or QSAR
Wt: 955.8
BDBM21732
Wt: 955.8
BDBM21733
Wt: 955.8
BDBM21734
Wt: 980.8
BDBM85108
Wt: 924.7
BDBM85113
Wt: 978.7
BDBM50101697
Wt: 1006.8
BDBM50101698
Wt: 992.8
BDBM50101700
Wt: 1012.5
BDBM50382338
Wt: 978.1
BDBM50382339
Wt: 968.5
BDBM50382345
Wt: 996.5
BDBM50382346
Wt: 1022.5
BDBM50382351
Wt: 978.1
BDBM50382347
Wt: 973.7
BDBM50382348
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 21732,21733,21734,85108,85113,50101697,50101698,50101700,50382338,50382339,50382345,50382346,50382351,50382347,50382348   
Target/Host
(Institution)
LigandTarget/Host
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
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85108
PNG
(AANAT bisubstrate analog, 3)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C35H51N8O17P3S/c1-35(2,30(47)33(48)38-12-10-26(45)37-13-15-64-14-11-22(44)7-5-6-21-16-39-24-9-4-3-8-23(21)24)18-57-63(54,55)60-62(52,53)56-17-25-29(59-61(49,50)51)28(46)34(58-25)43-20-42-27-31(36)40-19-41-32(27)43/h3-4,8-9,16,19-20,25,28-30,34,39,46-47H,5-7,10-15,17-18H2,1-2H3,(H,37,45)(H,38,48)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)/t25-,28+,29-,30+,34?/m1/s1
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32 -10.4n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Bioorg Chem 31: 398-411 (2003)


Article DOI: 10.1016/S0045-2068(03)00081-6
BindingDB Entry DOI: 10.7270/Q2DB80CR
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)
BDBM50101697
PNG
(Bisubstrate Analogue | [5-(6-amino-9H-purin-9-yl)-...)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSCCC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C35H51N8O17P3S/c1-35(2,30(47)33(48)38-12-10-26(45)37-13-15-64-14-11-22(44)7-5-6-21-16-39-24-9-4-3-8-23(21)24)18-57-63(54,55)60-62(52,53)56-17-25-29(59-61(49,50)51)28(46)34(58-25)43-20-42-27-31(36)40-19-41-32(27)43/h3-4,8-9,16,19-20,25,28-30,34,39,46-47H,5-7,10-15,17-18H2,1-2H3,(H,37,45)(H,38,48)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)/p-2
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32n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of serotonin N-acetyl-transferase


J Med Chem 44: 2479-85 (2001)


Article DOI: 10.1021/jm010049v
BindingDB Entry DOI: 10.7270/Q2319WKP
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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49n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)
BDBM50101700
PNG
(Bisubstrate Analogue | [5-(6-amino-9H-purin-9-yl)-...)
Show SMILES CC(CC(=O)CCCc1c[nH]c2ccccc12)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C36H53N8O17P3S/c1-21(15-23(45)8-6-7-22-16-40-25-10-5-4-9-24(22)25)65-14-13-38-27(46)11-12-39-34(49)31(48)36(2,3)18-58-64(55,56)61-63(53,54)57-17-26-30(60-62(50,51)52)29(47)35(59-26)44-20-43-28-32(37)41-19-42-33(28)44/h4-5,9-10,16,19-21,26,29-31,35,40,47-48H,6-8,11-15,17-18H2,1-3H3,(H,38,46)(H,39,49)(H,53,54)(H,55,56)(H2,37,41,42)(H2,50,51,52)/p-2
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52n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of serotonin N-acetyl-transferase


J Med Chem 44: 2479-85 (2001)


Article DOI: 10.1021/jm010049v
BindingDB Entry DOI: 10.7270/Q2319WKP
More data for this
Ligand-Target Pair
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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97n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)
BDBM50101698
PNG
(Bisubstrate Analogue)
Show SMILES CC(C)(CC(=O)CCCc1c[nH]c2ccccc12)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C37H55N8O17P3S/c1-36(2,31(49)34(50)40-13-12-27(47)39-14-15-66-37(3,4)16-23(46)9-7-8-22-17-41-25-11-6-5-10-24(22)25)19-59-65(56,57)62-64(54,55)58-18-26-30(61-63(51,52)53)29(48)35(60-26)45-21-44-28-32(38)42-20-43-33(28)45/h5-6,10-11,17,20-21,26,29-31,35,41,48-49H,7-9,12-16,18-19H2,1-4H3,(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,38,42,43)(H2,51,52,53)/p-2
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275n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of serotonin N-acetyl-transferase


J Med Chem 44: 2479-85 (2001)


Article DOI: 10.1021/jm010049v
BindingDB Entry DOI: 10.7270/Q2319WKP
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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286n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
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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792n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85113
PNG
(AANAT bisubstrate analog, 6)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C32H47N8O16P3S/c1-32(2,27(43)30(44)35-10-9-23(41)34-11-13-60-12-5-6-19-14-36-21-8-4-3-7-20(19)21)16-53-59(50,51)56-58(48,49)52-15-22-26(55-57(45,46)47)25(42)31(54-22)40-18-39-24-28(33)37-17-38-29(24)40/h3-4,7-8,14,17-18,22,25-27,31,36,42-43H,5-6,9-13,15-16H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,37,38)(H2,45,46,47)/t22-,25+,26-,27+,31?/m1/s1
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840 -8.42n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Bioorg Chem 31: 398-411 (2003)


Article DOI: 10.1016/S0045-2068(03)00081-6
BindingDB Entry DOI: 10.7270/Q2DB80CR
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21732
PNG
((R)-ibuprofenoyl-CoA, 20)
Show SMILES CCC(C)c1ccc(cc1)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(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
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20-,23-,26-,27-,28?,32-/m1/s1
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5.40E+3 -7.47n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21733
PNG
((S)-ibuprofenoyl-CoA, 20)
Show SMILES CCC(C)c1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(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
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20-,23+,26+,27+,28?,32+/m0/s1
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1.92E+4 -6.69n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
alpha-Methylacyl-CoA Racemase


(Rattus norvegicus (rat))
BDBM21734
PNG
((Rac)-ibuprofenoyl-CoA, 20 | racemic mixture)
Show SMILES CCC(C)c1ccc(cc1)C(C)C(=O)SCCNC(=O)CCNC(=O)C(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
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20?,23-,26-,27-,28?,32-/m1/s1
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5.60E+4 -6.03n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...


J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
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

Curated by ChEMBL


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...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
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

Curated by ChEMBL


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...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
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

Curated by ChEMBL


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...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
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

Curated by ChEMBL


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...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
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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n/an/a 2.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
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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n/an/a>4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
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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n/an/a 106n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair