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Compile Data Set for Download or QSAR

Found 8 hits from Birla Institute of Technology and Science - Pilani   
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
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50441668
PNG
(CHEMBL2435653)
Show SMILES CC(C)(C)OC(=O)N1CCc2[nH]nc(c2C1)-c1ccccc1
Show InChI InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-10-9-14-13(11-20)15(19-18-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
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n/an/a 2.18E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as subst...


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...)
BDBM50441672
PNG
(CHEMBL2435688)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)N2CCc3c(C2)c(nn3C(=O)c2ccccc2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21N5O4/c32-25(19-9-5-2-6-10-19)30-23-15-16-29(17-22(23)24(28-30)18-7-3-1-4-8-18)26(33)27-20-11-13-21(14-12-20)31(34)35/h1-14H,15-17H2,(H,27,33)
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n/an/a 2.18E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as subst...


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...)
BDBM50441671
PNG
(CHEMBL2435692)
Show SMILES O=C(Nc1cccc2ccccc12)N1CCc2c(C1)c(nn2C(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C30H24N4O2/c35-29(23-13-5-2-6-14-23)34-27-18-19-33(20-25(27)28(32-34)22-11-3-1-4-12-22)30(36)31-26-17-9-15-21-10-7-8-16-24(21)26/h1-17H,18-20H2,(H,31,36)
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n/an/a 3.82E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as subst...


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...)
BDBM50441670
PNG
(CHEMBL2435681)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c(nn2C(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H20FN3O3S/c26-20-11-13-21(14-12-20)33(31,32)28-16-15-23-22(17-28)24(18-7-3-1-4-8-18)27-29(23)25(30)19-9-5-2-6-10-19/h1-14H,15-17H2
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n/an/a 3.86E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as subst...


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...)
BDBM50441669
PNG
(CHEMBL2435683)
Show SMILES CC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c(nn2C(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C27H23N3O4S/c1-19(31)20-12-14-23(15-13-20)35(33,34)29-17-16-25-24(18-29)26(21-8-4-2-5-9-21)28-30(25)27(32)22-10-6-3-7-11-22/h2-15H,16-18H2,1H3
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n/an/a 3.91E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as subst...


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...)
BDBM50441673
PNG
(CHEMBL2435686)
Show SMILES Brc1ccc(NC(=O)N2CCc3c(C2)c(nn3C(=O)c2ccccc2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21BrN4O2/c27-20-11-13-21(14-12-20)28-26(33)30-16-15-23-22(17-30)24(18-7-3-1-4-8-18)29-31(23)25(32)19-9-5-2-6-10-19/h1-14H,15-17H2,(H,28,33)
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n/an/a 8.21E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase cloned in Escherichia coli BL21 (DE3) using ATP, beta-alanine, pantoic acid as subst...


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...)
BDBM43866
PNG
(2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,1...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
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n/an/a 2.51E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of 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...)
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