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Compile Data Set for Download or QSAR

Found 50 hits Enz. Inhib. hit(s) with Target = '3-oxoacyl-[acyl-carrier-protein] synthase 2'   
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
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479865
PNG
(PLATENSIMYCIN | Platensimycin)
Show SMILES CC12C[C@]34CC1C[C@H](O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)C(=O)C=C4
Show InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12?,15-,20?,22+,23?,24-/m0/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50483833
PNG
(PLATENSIMYCIN A1 | Platensimycin A1)
Show SMILES C[C@@]12O[C@@]34C[C@@]13C[C@@]1(C=CC(=O)[C@@](C)(CCC(=O)Nc3c(O)ccc(C(O)=O)c3O)[C@@H]41)[C@H]2O
Show InChI InChI=1S/C24H25NO8/c1-20(7-6-14(28)25-15-12(26)4-3-11(16(15)29)17(30)31)13(27)5-8-22-9-23-10-24(23,18(20)22)33-21(23,2)19(22)32/h3-5,8,18-19,26,29,32H,6-7,9-10H2,1-2H3,(H,25,28)(H,30,31)/t18-,19+,20-,21+,22-,23+,24-/m1/s1
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n/an/a 2.85E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FASF assessed as [2-14C]-malonyl CoA incorporation after 90 mins by cell free-based scintillation counting


J Nat Prod 74: 329-40 (2011)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479871
PNG
(DIHYDROPLATENSIMYCIN | Dihydroplatensimycin)
Show SMILES CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)C(=O)CC4
Show InChI InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12?,15?,20?,22-,23?,24?/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479873
PNG
(CHEMBL492363)
Show SMILES CC1=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)C2C3CC4CC12CC4(C)O3
Show InChI InChI=1S/C25H29NO7/c1-12-8-17(28)23(2,21-16-9-13-10-25(12,21)11-24(13,3)33-16)7-6-18(29)26-19-15(27)5-4-14(20(19)30)22(31)32/h4-5,8,13,16,21,27,30H,6-7,9-11H2,1-3H3,(H,26,29)(H,31,32)/t13?,16?,21?,23-,24?,25?/m1/s1
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n/an/a 5.26E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/s2
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n/an/a 6.00E+3n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479866
PNG
(PHENYL DIHYDROPLATENSIMYCIN | Phenyl Dihydroplaten...)
Show SMILES CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)C(=O)CC4c1ccccc1
Show InChI InChI=1S/C30H33NO7/c1-28(11-10-23(34)31-24-20(32)9-8-18(25(24)35)27(36)37)22(33)13-19(16-6-4-3-5-7-16)30-14-17-12-21(26(28)30)38-29(17,2)15-30/h3-9,17,19,21,26,32,35H,10-15H2,1-2H3,(H,31,34)(H,36,37)/t17?,19?,21?,26?,28-,29?,30?/m1/s1
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n/an/a 7.69E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479867
PNG
(CHEMBL521849)
Show SMILES CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)C(=O)[C@@H]1C[C@H]41
Show InChI InChI=1S/C25H29NO7/c1-23(6-5-17(28)26-18-15(27)4-3-12(19(18)29)22(31)32)20-16-7-11-9-25(20,10-24(11,2)33-16)14-8-13(14)21(23)30/h3-4,11,13-14,16,20,27,29H,5-10H2,1-2H3,(H,26,28)(H,31,32)/t11?,13-,14+,16?,20?,23+,24?,25?/m1/s1
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n/an/a 2.08E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479872
PNG
(CHEMBL494403)
Show SMILES CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)c1oncc1C4
Show InChI InChI=1S/C25H28N2O7/c1-23(6-5-17(29)27-18-15(28)4-3-14(19(18)30)22(31)32)20-16-7-13-9-25(20,11-24(13,2)33-16)8-12-10-26-34-21(12)23/h3-4,10,13,16,20,28,30H,5-9,11H2,1-2H3,(H,27,29)(H,31,32)/t13?,16?,20?,23-,24?,25?/m0/s1
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n/an/a 2.34E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479868
PNG
(CHEMBL523838)
Show SMILES CC1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)C2C3CC4CC12CC4(C)O3
Show InChI InChI=1S/C25H31NO7/c1-12-8-17(28)23(2,21-16-9-13-10-25(12,21)11-24(13,3)33-16)7-6-18(29)26-19-15(27)5-4-14(20(19)30)22(31)32/h4-5,12-13,16,21,27,30H,6-11H2,1-3H3,(H,26,29)(H,31,32)/t12?,13?,16?,21?,23-,24?,25?/m1/s1
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n/an/a 2.84E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50483832
PNG
(CHEMBL1773150)
Show SMILES C[C@]12O[C@H]3CC1C[C@@]1(C=C(O)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)C31)C2O
Show InChI InChI=1S/C24H27NO9/c1-22(6-5-15(28)25-16-12(26)4-3-11(17(16)29)20(31)32)18-14-7-10-8-24(18,9-13(27)19(22)30)21(33)23(10,2)34-14/h3-4,9-10,14,18,21,26-27,29,33H,5-8H2,1-2H3,(H,25,28)(H,31,32)/t10?,14-,18?,21?,22-,23-,24-/m0/s1
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n/an/a 3.37E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FASF assessed as [2-14C]-malonyl CoA incorporation after 90 mins by cell free-based scintillation counting


J Nat Prod 74: 329-40 (2011)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180114
PNG
(3,5-dimethyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6...)
Show SMILES CC1C(=O)SC(C)(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Show InChI InChI=1/C21H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(6)19(22)18(5)20(23)24-21/h9,11,13,18H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479870
PNG
(CHEMBL494959)
Show SMILES Cn1ncc2CC34CC5CC(OC5(C)C3)C4[C@](C)(CCC(=O)Nc3c(O)ccc(C(O)=O)c3O)c12
Show InChI InChI=1S/C26H31N3O6/c1-24(7-6-18(31)28-19-16(30)5-4-15(20(19)32)23(33)34)21-17-8-14-10-26(21,12-25(14,2)35-17)9-13-11-27-29(3)22(13)24/h4-5,11,14,17,21,30,32H,6-10,12H2,1-3H3,(H,28,31)(H,33,34)/t14?,17?,21?,24-,25?,26?/m0/s1
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n/an/a 1.55E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479869
PNG
(CHEMBL523161)
Show SMILES CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)C(=O)OC4
Show InChI InChI=1S/C23H27NO8/c1-21(6-5-15(26)24-16-13(25)4-3-12(17(16)27)19(28)29)18-14-7-11-8-23(18,10-31-20(21)30)9-22(11,2)32-14/h3-4,11,14,18,25,27H,5-10H2,1-2H3,(H,24,26)(H,28,29)/t11?,14?,18?,21-,22?,23?/m0/s1
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n/an/a 1.66E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180128
PNG
(5-((E)-buta-1,3-dienyl)-3,5-dimethyl-4-hydroxy-5H-...)
Show SMILES CC1C(=O)SC(C)(\C=C\C=C)C1=O
Show InChI InChI=1/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-7H,1H2,2-3H3/b6-5+
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n/an/a 4.00E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180135
PNG
((R)-3,5-dimethyl-4-hydroxy-5-((1E,3E)-2-methylpent...)
Show SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,9H,1-4H3/b6-5+,8-7+/t9?,12-/m1/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Staphylococcus aureus)
BDBM50479874
PNG
(CHEMBL492364)
Show SMILES CN1CC23CC4CC(OC4(C)C2)C3[C@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)C1=O
Show InChI InChI=1S/C24H30N2O7/c1-22(7-6-16(28)25-17-14(27)5-4-13(18(17)29)20(30)31)19-15-8-12-9-24(19,10-23(12,2)33-15)11-26(3)21(22)32/h4-5,12,15,19,27,29H,6-11H2,1-3H3,(H,25,28)(H,30,31)/t12?,15?,19?,22-,23?,24?/m0/s1
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n/an/a>4.36E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FabF-mediated type 2 fatty acid synthesis in Staphylococcus aureus by cell free assay


Bioorg Med Chem Lett 19: 1623-7 (2009)

More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180122
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylundecyl)-5H-thio...)
Show SMILES CCCCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C18H32O2S/c1-5-6-7-8-9-10-11-12-13-14(2)18(4)16(19)15(3)17(20)21-18/h14-15H,5-13H2,1-4H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180115
PNG
(3,5-dimethyl-4-hydroxy-5-(4-nitrobenzyl)-5H-thioph...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)[N+]([O-])=O)C1=O
Show InChI InChI=1/C13H13NO4S/c1-8-11(15)13(2,19-12(8)16)7-9-3-5-10(6-4-9)14(17)18/h3-6,8H,7H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180102
PNG
(5-(2-chlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccccc2Cl)C1=O
Show InChI InChI=1/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180137
PNG
(3,5-dimethyl-4-hydroxy-5-oct-7-enyl-5H-thiophen-2-...)
Show SMILES CC1C(=O)SC(C)(CCCCCCC=C)C1=O
Show InChI InChI=1/C14H22O2S/c1-4-5-6-7-8-9-10-14(3)12(15)11(2)13(16)17-14/h4,11H,1,5-10H2,2-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180119
PNG
(5-cyclohexylmethyl-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CC2CCCCC2)C1=O
Show InChI InChI=1/C13H20O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50134359
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methoxybenzyl)-5H-thio...)
Show SMILES COc1ccc(CC2(C)SC(=O)C(C)C2=O)cc1
Show InChI InChI=1/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180116
PNG
(3,5-dimethyl-4-hydroxy-5-nonyl-5H-thiophen-2-one |...)
Show SMILES CCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C15H26O2S/c1-4-5-6-7-8-9-10-11-15(3)13(16)12(2)14(17)18-15/h12H,4-11H2,1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180139
PNG
(3,5-dimethyl-4-hydroxy-5-(1-phenylethyl)-5H-thioph...)
Show SMILES CC(c1ccccc1)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C14H16O2S/c1-9-12(15)14(3,17-13(9)16)10(2)11-7-5-4-6-8-11/h4-10H,1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180125
PNG
(3,5-dimethyl-4-hydroxy-5-(2-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccccc2C)C1=O
Show InChI InChI=1/C14H16O2S/c1-9-6-4-5-7-11(9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180117
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2cccc(C)c2)C1=O
Show InChI InChI=1/C14H16O2S/c1-9-5-4-6-11(7-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180129
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylnonyl)-5H-thioph...)
Show SMILES CCCCCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C16H28O2S/c1-5-6-7-8-9-10-11-12(2)16(4)14(17)13(3)15(18)19-16/h12-13H,5-11H2,1-4H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180110
PNG
(3,5-dimethyl-4-hydroxy-5-(1-methylhexyl)-5H-thioph...)
Show SMILES CCCCCC(C)C1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C13H22O2S/c1-5-6-7-8-9(2)13(4)11(14)10(3)12(15)16-13/h9-10H,5-8H2,1-4H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180121
PNG
(3,5-dimethyl-5-(2-ethylhexyl)-4-hydroxy-5H-thiophe...)
Show SMILES CCCCC(CC)CC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C14H24O2S/c1-5-7-8-11(6-2)9-14(4)12(15)10(3)13(16)17-14/h10-11H,5-9H2,1-4H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180124
PNG
(3,5-dimethyl-4-hydroxy-5-(2-methoxybenzyl)-5H-thio...)
Show SMILES COc1ccccc1CC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-6-4-5-7-11(10)17-3/h4-7,9H,8H2,1-3H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180113
PNG
(3,5-dimethyl-4-hydroxy-5-(3-phenylpropyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CCCc2ccccc2)C1=O
Show InChI InChI=1/C15H18O2S/c1-11-13(16)15(2,18-14(11)17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180131
PNG
(5-(3-chlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2cccc(Cl)c2)C1=O
Show InChI InChI=1/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-4-3-5-10(14)6-9/h3-6,8H,7H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180120
PNG
(3,5-dimethyl-5-(4-fluorobenzyl)-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(F)cc2)C1=O
Show InChI InChI=1/C13H13FO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180109
PNG
(5-(but-3-enyl)-3,5-dimethyl-4-hydroxy-5H-thiophen-...)
Show SMILES CC1C(=O)SC(C)(CCC=C)C1=O
Show InChI InChI=1/C10H14O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4,7H,1,5-6H2,2-3H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180108
PNG
(5-(4-chlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(Cl)cc2)C1=O
Show InChI InChI=1/C13H13ClO2S/c1-8-11(15)13(2,17-12(8)16)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180107
PNG
(3,5-dimethyl-4-hydroxy-5-(2,4,6-trimethylbenzyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2c(C)cc(C)cc2C)C1=O
Show InChI InChI=1/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,12H,8H2,1-5H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180104
PNG
(3,5-dimethyl-4-hydroxy-5-undecyl-5H-thiophen-2-one...)
Show SMILES CCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C17H30O2S/c1-4-5-6-7-8-9-10-11-12-13-17(3)15(18)14(2)16(19)20-17/h14H,4-13H2,1-3H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180118
PNG
(3,5-dimethyl-4-hydroxy-5-((E)-pent-2-enyl)-5H-thio...)
Show SMILES CC\C=C\CC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C11H16O2S/c1-4-5-6-7-11(3)9(12)8(2)10(13)14-11/h5-6,8H,4,7H2,1-3H3/b6-5+
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180133
PNG
(5-cyclobutylmethyl-3,5-dimethyl-4-hydroxy-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(CC2CCC2)C1=O
Show InChI InChI=1/C11H16O2S/c1-7-9(12)11(2,14-10(7)13)6-8-4-3-5-8/h7-8H,3-6H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50134346
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methoxybenzyl)-5H-thio...)
Show SMILES COc1cccc(CC2(C)SC(=O)C(C)C2=O)c1
Show InChI InChI=1/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50134358
PNG
(3,5-dimethyl-4-hydroxy-5-(4-methylbenzyl)-5H-thiop...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(C)cc2)C1=O
Show InChI InChI=1/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,10H,8H2,1-3H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180101
PNG
(3,5-dimethyl-5-(3,5-dimethoxybenzyl)-4-hydroxy-5H-...)
Show SMILES COc1cc(CC2(C)SC(=O)C(C)C2=O)cc(OC)c1
Show InChI InChI=1/C15H18O4S/c1-9-13(16)15(2,20-14(9)17)8-10-5-11(18-3)7-12(6-10)19-4/h5-7,9H,8H2,1-4H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180123
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbutyl)-5H-thioph...)
Show SMILES CC(C)CCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C11H18O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h7-8H,5-6H2,1-4H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180099
PNG
(3,5-dimethyl-4-hydroxy-5-(3-trifluoromethylbenzyl)...)
Show SMILES CC1C(=O)SC(C)(Cc2cccc(c2)C(F)(F)F)C1=O
Show InChI InChI=1/C14H13F3O2S/c1-8-11(18)13(2,20-12(8)19)7-9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,7H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180112
PNG
(3,5-dimethyl-5-(2,5-dimethylbenzyl)-4-hydroxy-5H-t...)
Show SMILES CC1C(=O)SC(C)(Cc2cc(C)ccc2C)C1=O
Show InChI InChI=1/C15H18O2S/c1-9-5-6-10(2)12(7-9)8-15(4)13(16)11(3)14(17)18-15/h5-7,11H,8H2,1-4H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50134355
PNG
(5-(4-tert-Butyl-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,11H,10H2,1-5H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180106
PNG
(5-(2,6-dichlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-t...)
Show SMILES CC1C(=O)SC(C)(Cc2c(Cl)cccc2Cl)C1=O
Show InChI InChI=1/C13H12Cl2O2S/c1-7-11(16)13(2,18-12(7)17)6-8-9(14)4-3-5-10(8)15/h3-5,7H,6H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180105
PNG
(3,5-dimethyl-4-hydroxy-5-(naphthalen-2-ylmethyl)-5...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc3ccccc3c2)C1=O
Show InChI InChI=1/C17H16O2S/c1-11-15(18)17(2,20-16(11)19)10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11H,10H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180103
PNG
(3,5-dimethyl-5-heptyl-4-hydroxy-5H-thiophen-2-one ...)
Show SMILES CCCCCCCC1(C)SC(=O)C(C)C1=O
Show InChI InChI=1/C13H22O2S/c1-4-5-6-7-8-9-13(3)11(14)10(2)12(15)16-13/h10H,4-9H2,1-3H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180100
PNG
(3,5-dimethyl-4-hydroxy-5-phenethyl-5H-thiophen-2-o...)
Show SMILES CC1C(=O)SC(C)(CCc2ccccc2)C1=O
Show InChI InChI=1/C14H16O2S/c1-10-12(15)14(2,17-13(10)16)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
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National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair