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Compile Data Set for Download or QSAR

Found 276 hits Enz. Inhib. hit(s) with Target = 'Pantothenate synthetase'   
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
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400285
PNG
(CHEMBL1229883)
Show SMILES COc1ccc2n(CC(O)=O)c(CNC(=O)c3cc4ccccc4o3)cc2c1
Show InChI InChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)
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n/an/an/a 860n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400287
PNG
(CHEMBL1232724)
Show SMILES COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)NS(=O)(=O)c1ccc(C)cn1
Show InChI InChI=1S/C18H17N3O6S/c1-11-3-6-16(19-9-11)28(25,26)20-18(24)15-8-12-7-13(27-2)4-5-14(12)21(15)10-17(22)23/h3-9H,10H2,1-2H3,(H,20,24)(H,22,23)
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n/an/an/a 1.50E+3n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400286
PNG
(CHEMBL1232727)
Show SMILES COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)NS(=O)(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C20H16N2O7S/c1-28-14-6-7-15-13(8-14)9-16(22(15)11-18(23)24)20(25)21-30(26,27)19-10-12-4-2-3-5-17(12)29-19/h2-10H,11H2,1H3,(H,21,25)(H,23,24)
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n/an/an/a 1.80E+3n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50441674
PNG
(CHEMBL2435654)
Show SMILES Cc1ccc2C(CC(O)=O)C(=Cc2c1)C(=O)NS(=O)(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C21H17NO6S/c1-12-6-7-15-14(8-12)9-17(16(15)11-19(23)24)21(25)22-29(26,27)20-10-13-4-2-3-5-18(13)28-20/h2-10,16H,11H2,1H3,(H,22,25)(H,23,24)
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n/an/an/a 1.80E+3n/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis pantothenate synthetase


Eur J Med Chem 69: 356-64 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.036
BindingDB Entry DOI: 10.7270/Q2H996NS
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400277
PNG
(CHEMBL1232723)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)NS(=O)(=O)c1ccc(C)cn1
Show InChI InChI=1S/C16H15N3O4S/c1-10-3-6-15(17-9-10)24(21,22)19-16(20)14-8-11-7-12(23-2)4-5-13(11)18-14/h3-9,18H,1-2H3,(H,19,20)
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n/an/an/a 2.90E+4n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84864
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 14b)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2cccc(c2)N(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 8.00E+4n/an/an/a7.625



University of Cambridge



Assay Description
The dissociation constants and enthalpies was determined by isothermal titration calorimety.


Chembiochem 10: 2772-9 (2009)

Checked by Author
Article DOI: 10.1002/cbic.200900537
BindingDB Entry DOI: 10.7270/Q21J988R
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400278
PNG
(CHEMBL1230737)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2cccc(c2)[N+]([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 8.00E+4n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84863
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 14a)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2ccccc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 2.10E+5n/an/an/a7.625



University of Cambridge



Assay Description
The dissociation constants and enthalpies was determined by isothermal titration calorimety.


Chembiochem 10: 2772-9 (2009)

Checked by Author
Article DOI: 10.1002/cbic.200900537
BindingDB Entry DOI: 10.7270/Q21J988R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84863
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 14a)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2ccccc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 2.10E+5n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84862
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 6)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 3.80E+5n/an/an/a7.625



University of Cambridge



Assay Description
The dissociation constants and enthalpies was determined by isothermal titration calorimety.


Chembiochem 10: 2772-9 (2009)

Checked by Author
Article DOI: 10.1002/cbic.200900537
BindingDB Entry DOI: 10.7270/Q21J988R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84862
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 6)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 3.80E+5n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis Pantothenate synthetase by ITC method


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84866
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 18)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCC(O)CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H21N5O5S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(23)10(22)8(24-14)4-25-2-1-7(21)3-20/h5-8,10-11,14,20-23H,1-4H2,(H2,15,16,17)/t7?,8-,10-,11-,14-/m1/s1
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n/an/an/a 5.40E+5n/an/an/a7.625



University of Cambridge



Assay Description
The dissociation constants and enthalpies was determined by isothermal titration calorimety.


Chembiochem 10: 2772-9 (2009)

Checked by Author
Article DOI: 10.1002/cbic.200900537
BindingDB Entry DOI: 10.7270/Q21J988R
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84865
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 14c)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCC(O)CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H19N5O5S2/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(22)9(21)7(23-13)3-25-24-2-6(20)1-19/h4-7,9-10,13,19-22H,1-3H2,(H2,14,15,16)/t6?,7-,9-,10-,13-/m1/s1
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n/an/an/a 5.70E+5n/an/an/a7.625



University of Cambridge



Assay Description
The dissociation constants and enthalpies was determined by isothermal titration calorimety.


Chembiochem 10: 2772-9 (2009)

Checked by Author
Article DOI: 10.1002/cbic.200900537
BindingDB Entry DOI: 10.7270/Q21J988R
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400284
PNG
(CHEMBL2181056)
Show SMILES COc1ccc2n(CC(O)=O)c(C)cc2c1
Show InChI InChI=1S/C12H13NO3/c1-8-5-9-6-10(16-2)3-4-11(9)13(8)7-12(14)15/h3-6H,7H2,1-2H3,(H,14,15)
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n/an/an/a 8.00E+5n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50345230
PNG
(1-benzofuran-2-carboxylic acid | CHEMBL84095 | ben...)
Show SMILES OC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
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n/an/an/a 1.00E+6n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400288
PNG
(CHEMBL280311)
Show SMILES COc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
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n/an/an/a 1.10E+6n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase ATP-binding site by ITC method


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50446676
PNG
(CHEMBL1230349)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1
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270n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...


Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400280
PNG
(CHEMBL2181058)
Show SMILES COCCC(O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O9S/c1-28-3-2-7(22)14(25)20-31(26,27)29-4-8-10(23)11(24)15(30-8)21-6-19-9-12(16)17-5-18-13(9)21/h5-8,10-11,15,22-24H,2-4H2,1H3,(H,20,25)(H2,16,17,18)/t7?,8-,10-,11-,15-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400279
PNG
(CHEMBL2181057)
Show SMILES CC(C)(C)C(=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H22N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-10,15,23-24H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,15-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400281
PNG
(CHEMBL2181059)
Show SMILES COCC(C)(C)C(O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C17H26N6O9S/c1-17(2,5-30-3)12(26)15(27)22-33(28,29)31-4-8-10(24)11(25)16(32-8)23-7-21-9-13(18)19-6-20-14(9)23/h6-8,10-12,16,24-26H,4-5H2,1-3H3,(H,22,27)(H2,18,19,20)/t8-,10-,11-,12?,16-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400283
PNG
(CHEMBL1230355)
Show SMILES CC(C)(C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H25N7O7S/c1-16(2,3)11(17)14(26)22-31(27,28)29-4-7-9(24)10(25)15(30-7)23-6-21-8-12(18)19-5-20-13(8)23/h5-7,9-11,15,24-25H,4,17H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,9-,10-,11+,15-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50400282
PNG
(CHEMBL2181060)
Show SMILES CC(C)(C)C(O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11?,15-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Pantothenate synthetase


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50446673
PNG
(CHEMBL3113591)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C17H26N6O7S/c1-17(2,3)13(26)16(27)22-31(28,29)30-5-8-4-9(12(25)11(8)24)23-7-21-10-14(18)19-6-20-15(10)23/h6-9,11-13,24-26H,4-5H2,1-3H3,(H,22,27)(H2,18,19,20)/t8-,9-,11-,12+,13+/m1/s1
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870n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...


Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50446674
PNG
(CHEMBL3113590)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H23FN6O7S/c1-16(2,3)11(25)14(26)22-31(27,28)29-4-7-10(24)8(17)15(30-7)23-6-21-9-12(18)19-5-20-13(9)23/h5-8,10-11,15,24-25H,4H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,8-,10-,11+,15-/m1/s1
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990n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...


Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50347134
PNG
(CHEMBL1797249)
Show SMILES COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
Show InChI InChI=1S/C17H16N2O3/c1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2-9,19H,10,18H2,1H3
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1.40E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using ATP by Dixon plot analysis


Bioorg Med Chem Lett 21: 3943-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.021
BindingDB Entry DOI: 10.7270/Q2X63N93
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50446675
PNG
(CHEMBL3113589)
Show SMILES CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10+,11+,15-/m1/s1
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1.73E+3n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...


Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50446672
PNG
(CHEMBL3113592)
Show SMILES CC(C)(CO)[C@@H](O)CNS(=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C16H27N7O7S/c1-16(2,5-24)9(25)4-22-31(28,29)21-3-8-11(26)12(27)15(30-8)23-7-20-10-13(17)18-6-19-14(10)23/h6-9,11-12,15,21-22,24-27H,3-5H2,1-2H3,(H2,17,18,19)/t8-,9+,11-,12-,15-/m1/s1
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3.47E+3n/an/an/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrat...


Bioorg Med Chem 22: 1726-35 (2014)


Article DOI: 10.1016/j.bmc.2014.01.017
BindingDB Entry DOI: 10.7270/Q2Q81FJT
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50347134
PNG
(CHEMBL1797249)
Show SMILES COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
Show InChI InChI=1S/C17H16N2O3/c1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2-9,19H,10,18H2,1H3
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1.97E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using beta-alanine by Dixon plot analysis


Bioorg Med Chem Lett 21: 3943-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.021
BindingDB Entry DOI: 10.7270/Q2X63N93
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 1.56E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37286
PNG
(5-tert-butyl-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
Show InChI InChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H,25,28)
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n/an/a 807n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37288
PNG
(5-(4-chlorophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazo...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3cc(on3)-c3ccc(Cl)cc3)n2)cc1
Show InChI InChI=1S/C21H17ClN4O2/c1-14-2-4-15(5-3-14)13-26-11-10-20(24-26)23-21(27)18-12-19(28-25-18)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3,(H,23,24,27)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37289
PNG
(MLS000087278 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES Cc1cc(NC(=O)c2cc(on2)-c2cccs2)nn1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H15ClN4O2S/c1-12-9-18(22-24(12)11-13-4-6-14(20)7-5-13)21-19(25)15-10-16(26-23-15)17-3-2-8-27-17/h2-10H,11H2,1H3,(H,21,22,25)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37290
PNG
(5-(4-bromophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazol...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3cc(on3)-c3ccc(Br)cc3)n2)cc1
Show InChI InChI=1S/C21H17BrN4O2/c1-14-2-4-15(5-3-14)13-26-11-10-20(24-26)23-21(27)18-12-19(28-25-18)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3,(H,23,24,27)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37291
PNG
(MLS000087136 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES COc1ccc(cc1OC)-c1cc(no1)C(=O)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C23H21ClN4O4/c1-14-10-22(26-28(14)13-15-4-7-17(24)8-5-15)25-23(29)18-12-20(32-27-18)16-6-9-19(30-2)21(11-16)31-3/h4-12H,13H2,1-3H3,(H,25,26,29)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37292
PNG
(MLS000087314 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES Cc1cc(no1)C(=O)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C16H15ClN4O2/c1-10-7-15(18-16(22)14-8-11(2)23-20-14)19-21(10)9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,18,19,22)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37293
PNG
(5-(3-chlorophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazo...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3cc(on3)-c3cccc(Cl)c3)n2)cc1
Show InChI InChI=1S/C21H17ClN4O2/c1-14-5-7-15(8-6-14)13-26-10-9-20(24-26)23-21(27)18-12-19(28-25-18)16-3-2-4-17(22)11-16/h2-12H,13H2,1H3,(H,23,24,27)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37294
PNG
(MLS000087378 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES Cc1cc(NC(=O)c2noc3CCCCc23)nn1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H19ClN4O2/c1-12-10-17(22-24(12)11-13-6-8-14(20)9-7-13)21-19(25)18-15-4-2-3-5-16(15)26-23-18/h6-10H,2-5,11H2,1H3,(H,21,22,25)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37295
PNG
(MLS000087189 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES COc1ccc(OC)c(c1)-c1cc(no1)C(=O)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C23H21ClN4O4/c1-14-10-22(26-28(14)13-15-4-6-16(24)7-5-15)25-23(29)19-12-21(32-27-19)18-11-17(30-2)8-9-20(18)31-3/h4-12H,13H2,1-3H3,(H,25,26,29)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37296
PNG
(MLS000087377 | N-[1-(4-methylbenzyl)-1H-pyrazol-3-...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3noc4CCCCc34)n2)cc1
Show InChI InChI=1S/C19H20N4O2/c1-13-6-8-14(9-7-13)12-23-11-10-17(21-23)20-19(24)18-15-4-2-3-5-16(15)25-22-18/h6-11H,2-5,12H2,1H3,(H,20,21,24)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37297
PNG
(7-methoxy-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-4...)
Show SMILES COc1ccc2-c3onc(C(=O)Nc4ccn(Cc5ccc(C)cc5)n4)c3CCc2c1
Show InChI InChI=1S/C24H22N4O3/c1-15-3-5-16(6-4-15)14-28-12-11-21(26-28)25-24(29)22-20-9-7-17-13-18(30-2)8-10-19(17)23(20)31-27-22/h3-6,8,10-13H,7,9,14H2,1-2H3,(H,25,26,29)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37298
PNG
(MLS000087406 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES Cc1cc(NC(=O)c2noc3CCCCCc23)nn1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN4O2/c1-13-11-18(23-25(13)12-14-7-9-15(21)10-8-14)22-20(26)19-16-5-3-2-4-6-17(16)27-24-19/h7-11H,2-6,12H2,1H3,(H,22,23,26)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37286
PNG
(5-tert-butyl-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
Show InChI InChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H,25,28)
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n/an/a 1.77E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37299
PNG
(MLS000087085 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES COc1cccc(c1)-c1cc(no1)C(=O)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C22H19ClN4O3/c1-14-10-21(25-27(14)13-15-6-8-17(23)9-7-15)24-22(28)19-12-20(30-26-19)16-4-3-5-18(11-16)29-2/h3-12H,13H2,1-2H3,(H,24,25,28)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37300
PNG
(MLS000087231 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES Cc1cc(NC(=O)c2cc(on2)-c2ccco2)nn1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H15ClN4O3/c1-12-9-18(22-24(12)11-13-4-6-14(20)7-5-13)21-19(25)15-10-17(27-23-15)16-3-2-8-26-16/h2-10H,11H2,1H3,(H,21,22,25)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37301
PNG
(MLS000087404 | N-[1-(4-methylbenzyl)-1H-pyrazol-3-...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3noc4CCCCCc34)n2)cc1
Show InChI InChI=1S/C20H22N4O2/c1-14-7-9-15(10-8-14)13-24-12-11-18(22-24)21-20(25)19-16-5-3-2-4-6-17(16)26-23-19/h7-12H,2-6,13H2,1H3,(H,21,22,25)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37302
PNG
(MLS000087458 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES COc1ccc2-c3onc(C(=O)Nc4cc(C)n(Cc5ccc(Cl)cc5)n4)c3CCc2c1
Show InChI InChI=1S/C24H21ClN4O3/c1-14-11-21(27-29(14)13-15-3-6-17(25)7-4-15)26-24(30)22-20-9-5-16-12-18(31-2)8-10-19(16)23(20)32-28-22/h3-4,6-8,10-12H,5,9,13H2,1-2H3,(H,26,27,30)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37303
PNG
(5-tert-butyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3noc4CCC(Cc34)C(C)(C)C)n2)cc1
Show InChI InChI=1S/C23H28N4O2/c1-15-5-7-16(8-6-15)14-27-12-11-20(25-27)24-22(28)21-18-13-17(23(2,3)4)9-10-19(18)29-26-21/h5-8,11-12,17H,9-10,13-14H2,1-4H3,(H,24,25,28)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM30881
PNG
(5-tert-butyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl...)
Show SMILES Cc1ccccc1Cn1cc(NC(=O)c2noc3CCC(Cc23)C(C)(C)C)cn1
Show InChI InChI=1S/C23H28N4O2/c1-15-7-5-6-8-16(15)13-27-14-18(12-24-27)25-22(28)21-19-11-17(23(2,3)4)9-10-20(19)29-26-21/h5-8,12,14,17H,9-11,13H2,1-4H3,(H,25,28)
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n/an/a 2.88E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37304
PNG
(5-(2-furanyl)-N-[1-[(4-methylphenyl)methyl]-3-pyra...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3cc(on3)-c3ccco3)n2)cc1
Show InChI InChI=1S/C19H16N4O3/c1-13-4-6-14(7-5-13)12-23-9-8-18(21-23)20-19(24)15-11-17(26-22-15)16-3-2-10-25-16/h2-11H,12H2,1H3,(H,20,21,24)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
Chain A, Crystal Structure Of A Pantothenate Synthetase, Apo Enzyme In C2 Space Group


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM37305
PNG
(MLS000087114 | N-[1-(4-chlorobenzyl)-5-methyl-1H-p...)
Show SMILES COc1ccccc1-c1cc(no1)C(=O)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C22H19ClN4O3/c1-14-11-21(25-27(14)13-15-7-9-16(23)10-8-15)24-22(28)18-12-20(30-26-18)17-5-3-4-6-19(17)29-2/h3-12H,13H2,1-2H3,(H,24,25,28)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2006)


BindingDB Entry DOI: 10.7270/Q2TM78HZ
More data for this
Ligand-Target Pair
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