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34 molecules are shown

Wt: 392.4
BDBM50373148Purchase		Wt: 147.1
BDBM50400288Purchase		Wt: 299.3
BDBM50441668Purchase		Wt: 204.3
BDBM50448407Purchase
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50373148,50400288,50441668,50448407   
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...)		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase using pantoic acid as substrate and beta-alanine as reactant assessed as NAD+ format...

Bioorg Med Chem 24: 1298-307 (2016)


Article DOI: 10.1016/j.bmc.2016.01.059
BindingDB Entry DOI: 10.7270/Q2C82C5B
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373148
PNG
(CHEMBL412059)
Show SMILES Cc1ccccc1Cn1cc(NC(=O)c2noc3CCC(Cc23)C(C)(C)C)cn1 |w:20.25|
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 120n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase

J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
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...)		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)

Bioorg Med Chem 22: 1938-47 (2014)


Article DOI: 10.1016/j.bmc.2014.01.030
BindingDB Entry DOI: 10.7270/Q2222W9G
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry

Bioorg Med Chem 22: 4223-32 (2014)


Article DOI: 10.1016/j.bmc.2014.05.038
BindingDB Entry DOI: 10.7270/Q2D79FDX
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...

Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 3


(Homo sapiens (Human))		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a 8.82E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...

Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...

Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 4


(Homo sapiens (Human))		BDBM50448407
PNG
(CHEBI:4877 | Ethambutol)
Show SMILES CC[C@@H](CO)NCCN[C@@H](CC)CO |r|
Show InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...

Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
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)