BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 489.6
BDBM50129555
Purchase
Wt: 402.8
BDBM50269998
Purchase
Wt: 500.6
BDBM50290686
Purchase
Wt: 449.4
BDBM50339905
Wt: 433.3
BDBM50339906
Wt: 461.4
BDBM50339907
Wt: 129.1
BDBM50339908
Purchase
Wt: 522.0
BDBM50347260
Purchase
Wt: 506.0
BDBM50347261
Wt: 520.0
BDBM50347265
Purchase
Wt: 510.0
BDBM50347267
Wt: 455.6
BDBM50347272
Purchase
Wt: 441.5
BDBM50347273
Purchase
Wt: 496.0
BDBM50347274
Wt: 517.6
BDBM50347283
Displayed 1 to 15 (of 45 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 25 hits in this display   
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
Yersiniabactin biosynthetic protein


(Yersinia pestis)
BDBM50339905
PNG
(5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...)
Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
PDB

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
240n/an/an/an/an/an/an/an/a



Weill Cornell Graduate School of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli...


Bioorg Med Chem Lett 26: 5340-5345 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.027
BindingDB Entry DOI: 10.7270/Q2CZ394B
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Mus musculus)
BDBM50269998
PNG
((S)-2-((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochr...)
Show SMILES C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1
Show InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t10-,15+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
6.31E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Solute carrier family 22 member 20


(Mus musculus)
BDBM50269998
PNG
((S)-2-((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochr...)
Show SMILES C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1
Show InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t10-,15+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
4.90E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens)
BDBM50290686
PNG
(9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-...)
Show SMILES C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 7: 2805-2808 (1997)


Article DOI: 10.1016/S0960-894X(97)10088-9
BindingDB Entry DOI: 10.7270/Q21Z44FK
More data for this
Ligand-Target Pair
Yersiniabactin biosynthetic protein


(Yersinia pestis)
BDBM50339905
PNG
(5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...)
Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
PDB

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Weill Cornell Graduate School of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli...


Bioorg Med Chem Lett 26: 5340-5345 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.027
BindingDB Entry DOI: 10.7270/Q2CZ394B
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50339905
PNG
(5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...)
Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
Cell division control protein 28


(Saccharomyces cerevisiae)
BDBM50129555
PNG
((1R,2R)-2-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cy...)
Show SMILES C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N
Show InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of cyclin-dependent kinase activity of Cdc28p/CDK2p in S. cerevisiae


Bioorg Med Chem Lett 13: 2235-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00406-2
BindingDB Entry DOI: 10.7270/Q20Z72N8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50129555
PNG
((1R,2R)-2-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cy...)
Show SMILES C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N
Show InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a>4.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM50129555
PNG
((1R,2R)-2-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cy...)
Show SMILES C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N
Show InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a>4.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347260
PNG
(CHEMBL1706296)
Show SMILES Clc1cccc(CN2c3cc(ccc3S(=O)c3ccccc3C2=O)C(=O)NCCCN2CCCC2)c1
Show InChI InChI=1S/C28H28ClN3O3S/c29-22-8-5-7-20(17-22)19-32-24-18-21(27(33)30-13-6-16-31-14-3-4-15-31)11-12-26(24)36(35)25-10-2-1-9-23(25)28(32)34/h1-2,5,7-12,17-18H,3-4,6,13-16,19H2,(H,30,33)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347261
PNG
(CHEMBL1796111)
Show SMILES Clc1cccc(CN2c3cc(ccc3Sc3ccccc3C2=O)C(=O)NCCCN2CCCC2)c1
Show InChI InChI=1S/C28H28ClN3O2S/c29-22-8-5-7-20(17-22)19-32-24-18-21(27(33)30-13-6-16-31-14-3-4-15-31)11-12-26(24)35-25-10-2-1-9-23(25)28(32)34/h1-2,5,7-12,17-18H,3-4,6,13-16,19H2,(H,30,33)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347265
PNG
(CHEMBL1796115)
Show SMILES Clc1cccc(CN2c3cc(ccc3Sc3ccccc3C2=O)C(=O)NCCCN2CCCCC2)c1
Show InChI InChI=1S/C29H30ClN3O2S/c30-23-9-6-8-21(18-23)20-33-25-19-22(28(34)31-14-7-17-32-15-4-1-5-16-32)12-13-27(25)36-26-11-3-2-10-24(26)29(33)35/h2-3,6,8-13,18-19H,1,4-5,7,14-17,20H2,(H,31,34)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347274
PNG
(CHEMBL1796124)
Show SMILES CN(C)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
Show InChI InChI=1S/C26H26ClN3O3S/c1-29(2)15-5-14-28-25(31)19-10-13-24-22(16-19)30(17-18-8-11-20(27)12-9-18)26(32)21-6-3-4-7-23(21)34(24)33/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,31)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.40E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50339907
PNG
(((S)-2-amino-3-carboxypropanoyl)(((2R,3S,4R,5R)-5-...)
Show SMILES N[C@@H](CC(O)=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/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.20E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50129555
PNG
((1R,2R)-2-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cy...)
Show SMILES C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N
Show InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50269998
PNG
((S)-2-((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochr...)
Show SMILES C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1
Show InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t10-,15+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347267
PNG
(CHEMBL1796117)
Show SMILES Clc1cccc(CN2c3cc(ccc3S(=O)(=O)c3ccccc3C2=O)C(=O)NCC2CCCN2)c1
Show InChI InChI=1S/C26H24ClN3O4S/c27-19-6-3-5-17(13-19)16-30-22-14-18(25(31)29-15-20-7-4-12-28-20)10-11-24(22)35(33,34)23-9-2-1-8-21(23)26(30)32/h1-3,5-6,8-11,13-14,20,28H,4,7,12,15-16H2,(H,29,31)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347283
PNG
(CHEMBL1796131)
Show SMILES CCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1C)C(=O)c1ccccc1S2=O
Show InChI InChI=1S/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15-28-26(19-23)33(20-24-13-12-21(3)18-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(H,31,34)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347272
PNG
(CHEMBL1329194)
Show SMILES CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O
Show InChI InChI=1S/C25H33N3O3S/c1-4-15-27(16-5-2)17-9-14-26-24(29)19-12-13-23-21(18-19)28(6-3)25(30)20-10-7-8-11-22(20)32(23)31/h7-8,10-13,18H,4-6,9,14-17H2,1-3H3,(H,26,29)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50347273
PNG
(CHEMBL1796123)
Show SMILES CCN1c2cc(ccc2S(=O)c2ccccc2C1=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C23H27N3O4S/c1-2-26-19-16-17(22(27)24-10-5-11-25-12-14-30-15-13-25)8-9-21(19)31(29)20-7-4-3-6-18(20)23(26)28/h3-4,6-9,16H,2,5,10-15H2,1H3,(H,24,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay


Bioorg Med Chem 19: 3956-64 (2011)


Article DOI: 10.1016/j.bmc.2011.05.028
BindingDB Entry DOI: 10.7270/Q2MS3T40
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50339908
PNG
(CHEMBL1191824 | [(1R,2S)-2-aminocyclopentane-1-car...)
Show SMILES N[C@H]1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>4.00E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50339906
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES N[C@@H](CO)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 5.00E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50290686
PNG
(9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-...)
Show SMILES C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a>5.00E+6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase


(Mycobacterium tuberculosis)
BDBM50339905
PNG
(5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...)
Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 48.5n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis recombinant MBP-tagged MshC by isothermal titration calorimetry assay


Bioorg Med Chem Lett 21: 2480-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.042
BindingDB Entry DOI: 10.7270/Q26Q1XKW
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM50290686
PNG
(9-((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-...)
Show SMILES C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

n/an/an/an/a 423n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair