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24 similar compounds to monomer 30881

Compile data set for download or QSAR
Wt: 391.2
BDBM37584Purchase		Wt: 396.4
BDBM37286		Wt: 420.5
BDBM37306Purchase		Wt: 447.3
BDBM41546Purchase		Wt: 504.3
BDBM41551
Wt: 504.3
BDBM41552		Wt: 504.3
BDBM41553		Wt: 414.4
BDBM41554		Wt: 446.4
BDBM41555		Wt: 433.3
BDBM68509Purchase
Wt: 398.8
BDBM78005Purchase		Wt: 525.6
BDBM50373136		Wt: 511.6
BDBM50373137		Wt: 478.5
BDBM50373138		Wt: 422.4
BDBM50373139
Displayed 1 to 15 (of 24 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 37584,37286,37306,41546,41551,41552,41553,41554,41555,68509,78005,50373136,50373137,50373138,50373139   
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
Huntingtin


(Homo sapiens (Human))		BDBM37584
PNG
(MLS000116416 | N-[1-(2,4-dichlorobenzyl)pyrazol-4-...)
Show SMILES Clc1ccc(Cn2cc(NC(=O)c3noc4CCCCc34)cn2)c(Cl)c1
Show InChI InChI=1S/C18H16Cl2N4O2/c19-12-6-5-11(15(20)7-12)9-24-10-13(8-21-24)22-18(25)17-14-3-1-2-4-16(14)26-23-17/h5-8,10H,1-4,9H2,(H,22,25)
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n/an/a>8.00E+3n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2SQ8XSH
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...)		BDBM37306
PNG
(5-tert-butyl-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H...)
Show SMILES Cc1nn(Cc2ccccc2C)c(C)c1NC(=O)c1noc2CCC(Cc12)C(C)(C)C
Show InChI InChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
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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...)		BDBM41546
PNG
(5-tert-butyl-N-[1-(2,4-dichlorobenzyl)pyrazol-4-yl...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)c2C1
Show InChI InChI=1S/C22H24Cl2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,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 (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
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...)		BDBM41551
PNG
(5-tert-butyl-N-[1-(3-iodobenzyl)pyrazol-4-yl]-4,5,...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4cccc(I)c4)c3)c2C1
Show InChI InChI=1S/C22H25IN4O2/c1-22(2,3)15-7-8-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-5-4-6-16(23)9-14/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,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 (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
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...)		BDBM41552
PNG
(5-tert-butyl-N-[1-(2-iodobenzyl)pyrazol-4-yl]-4,5,...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4I)c3)c2C1
Show InChI InChI=1S/C22H25IN4O2/c1-22(2,3)15-8-9-19-17(10-15)20(26-29-19)21(28)25-16-11-24-27(13-16)12-14-6-4-5-7-18(14)23/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,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 (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
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...)		BDBM41553
PNG
(5-tert-butyl-N-[1-(4-iodobenzyl)pyrazol-4-yl]-4,5,...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(I)cc4)c3)c2C1
Show InChI InChI=1S/C22H25IN4O2/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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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 (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
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...)		BDBM41554
PNG
(5-tert-butyl-N-[1-(2,4-difluorobenzyl)pyrazol-4-yl...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4F)c3)c2C1
Show InChI InChI=1S/C22H24F2N4O2/c1-22(2,3)14-5-7-19-17(8-14)20(27-30-19)21(29)26-16-10-25-28(12-16)11-13-4-6-15(23)9-18(13)24/h4,6,9-10,12,14H,5,7-8,11H2,1-3H3,(H,26,29)
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n/an/a 0.128n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
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...)		BDBM41555
PNG
(5-tert-butyl-N-[1-[2-(trifluoromethyl)benzyl]pyraz...)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4C(F)(F)F)c3)c2C1
Show InChI InChI=1S/C23H25F3N4O2/c1-22(2,3)15-8-9-19-17(10-15)20(29-32-19)21(31)28-16-11-27-30(13-16)12-14-6-4-5-7-18(14)23(24,25)26/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,28,31)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q2FX77T8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM68509
PNG
(MLS000087405 | N-[1-(3,4-dichlorobenzyl)-3,5-dimet...)
Show SMILES Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc2CCCCCc12
Show InChI InChI=1S/C21H22Cl2N4O2/c1-12-19(13(2)27(25-12)11-14-8-9-16(22)17(23)10-14)24-21(28)20-15-6-4-3-5-7-18(15)29-26-20/h8-10H,3-7,11H2,1-2H3,(H,24,28)
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Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair
TPA: Essential protein of the mitochondrial intermembrane space


(Saccharomyces cerevisiae S288c)		BDBM78005
PNG
(MLS000087408 | N-[1-(4-chlorobenzyl)-3,5-dimethyl-...)
Show SMILES Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2CCCCCc12
Show InChI InChI=1S/C21H23ClN4O2/c1-13-19(14(2)26(24-13)12-15-8-10-16(22)11-9-15)23-21(27)20-17-6-4-3-5-7-18(17)28-25-20/h8-11H,3-7,12H2,1-2H3,(H,23,27)
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n/an/a 2.35E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2F18X6W
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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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...)		BDBM37306
PNG
(5-tert-butyl-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H...)
Show SMILES Cc1nn(Cc2ccccc2C)c(C)c1NC(=O)c1noc2CCC(Cc12)C(C)(C)C
Show InChI InChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
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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
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50373136
PNG
(CHEMBL438202)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(cc4)C(=O)NCCc4ccccc4)c3)c2C1
Show InChI InChI=1S/C31H35N5O3/c1-31(2,3)24-13-14-27-26(17-24)28(35-39-27)30(38)34-25-18-33-36(20-25)19-22-9-11-23(12-10-22)29(37)32-16-15-21-7-5-4-6-8-21/h4-12,18,20,24H,13-17,19H2,1-3H3,(H,32,37)(H,34,38)
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n/an/a 140n/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...)		BDBM50373137
PNG
(CHEMBL261734)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(cc4)C(=O)NCc4ccccc4)c3)c2C1
Show InChI InChI=1S/C30H33N5O3/c1-30(2,3)23-13-14-26-25(15-23)27(34-38-26)29(37)33-24-17-32-35(19-24)18-21-9-11-22(12-10-21)28(36)31-16-20-7-5-4-6-8-20/h4-12,17,19,23H,13-16,18H2,1-3H3,(H,31,36)(H,33,37)
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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...)		BDBM50373138
PNG
(CHEMBL410040)
Show SMILES CC(C)(C)OC(=O)c1ccc(Cn2cc(NC(=O)c3noc4CCC(Cc34)C(C)(C)C)cn2)cc1
Show InChI InChI=1S/C27H34N4O4/c1-26(2,3)19-11-12-22-21(13-19)23(30-35-22)24(32)29-20-14-28-31(16-20)15-17-7-9-18(10-8-17)25(33)34-27(4,5)6/h7-10,14,16,19H,11-13,15H2,1-6H3,(H,29,32)
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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...)		BDBM50373139
PNG
(CHEMBL409299)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(cc4)C(O)=O)c3)c2C1
Show InChI InChI=1S/C23H26N4O4/c1-23(2,3)16-8-9-19-18(10-16)20(26-31-19)21(28)25-17-11-24-27(13-17)12-14-4-6-15(7-5-14)22(29)30/h4-7,11,13,16H,8-10,12H2,1-3H3,(H,25,28)(H,29,30)
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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
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...)		BDBM37306
PNG
(5-tert-butyl-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H...)
Show SMILES Cc1nn(Cc2ccccc2C)c(C)c1NC(=O)c1noc2CCC(Cc12)C(C)(C)C
Show InChI InChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
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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...)		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>1.00E+5n/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 1.64E+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...)		BDBM37306
PNG
(5-tert-butyl-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H...)
Show SMILES Cc1nn(Cc2ccccc2C)c(C)c1NC(=O)c1noc2CCC(Cc12)C(C)(C)C
Show InChI InChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
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n/an/a>1.00E+5n/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 1.72E+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...)		BDBM37306
PNG
(5-tert-butyl-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H...)
Show SMILES Cc1nn(Cc2ccccc2C)c(C)c1NC(=O)c1noc2CCC(Cc12)C(C)(C)C
Show InChI InChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
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n/an/a>1.00E+5n/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>1.00E+5n/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...)		BDBM37306
PNG
(5-tert-butyl-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H...)
Show SMILES Cc1nn(Cc2ccccc2C)c(C)c1NC(=O)c1noc2CCC(Cc12)C(C)(C)C
Show InChI InChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
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n/an/a>1.00E+5n/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>1.00E+5n/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