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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 355.4
BDBM50099096
Wt: 343.4
BDBM50099102
Wt: 355.4
BDBM50099103
Wt: 357.4
BDBM50099106
Wt: 355.4
BDBM50099107
Wt: 343.4
BDBM50099108
Wt: 357.4
BDBM50099113
Wt: 355.4
BDBM50099115
Wt: 307.3
BDBM50124809
Wt: 333.1
BDBM50129535
Wt: 331.3
BDBM50191034
Purchase
Wt: 358.2
BDBM50393794
Wt: 352.2
BDBM50393795
Wt: 347.8
BDBM50393796
Wt: 353.8
BDBM50393800
Displayed 1 to 15 (of 195 total )  |  Next  |  Last  >>

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

Found 15 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
Methionyl-tRNA synthetase


(Escherichia coli (strain K12))
BDBM50191034
PNG
(4-({2-[(thiophene-2-carbonyl)-amino]-acetyl}-hydra...)
Show SMILES OC(=O)c1ccc(\C=N\NC(=O)CNC(=O)c2cccs2)cc1
Show InChI InChI=1S/C15H13N3O4S/c19-13(9-16-14(20)12-2-1-7-23-12)18-17-8-10-3-5-11(6-4-10)15(21)22/h1-8H,9H2,(H,16,20)(H,18,19)(H,21,22)/b17-8+
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UniChem
Article
PubMed
n/an/a 237n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MetRS assessed as decrease in [35S]methionyl tRNAMet production by SPA


Bioorg Med Chem Lett 16: 4898-907 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.057
BindingDB Entry DOI: 10.7270/Q2HM5831
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Escherichia coli (strain K12))
BDBM50124809
PNG
(2-(3-Benzylamino-propylamino)-1H-quinolin-4-one | ...)
Show SMILES Oc1cc(NCCCNCc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C19H21N3O/c23-18-13-19(22-17-10-5-4-9-16(17)18)21-12-6-11-20-14-15-7-2-1-3-8-15/h1-5,7-10,13,20H,6,11-12,14H2,(H2,21,22,23)
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay


Bioorg Med Chem Lett 13: 665-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01027-2
BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50393794
PNG
(CHEMBL2159537)
Show SMILES Clc1cc(Cl)cc(CNCCCNC(=O)Nc2cccs2)c1
Show InChI InChI=1S/C15H17Cl2N3OS/c16-12-7-11(8-13(17)9-12)10-18-4-2-5-19-15(21)20-14-3-1-6-22-14/h1,3,6-9,18H,2,4-5,10H2,(H2,19,20,21)
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n/an/a 3.06E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50129535
PNG
(5-(2',4'-Dichloro-biphenyl-4-yl)-1H-pyrazole-3-car...)
Show SMILES OC(=O)c1cc(n[nH]1)-c1ccc(cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H10Cl2N2O2/c17-11-5-6-12(13(18)7-11)9-1-3-10(4-2-9)14-8-15(16(21)22)20-19-14/h1-8H,(H,19,20)(H,21,22)
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n/an/a 3.28E+3n/an/an/an/an/an/a



Cubist Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)


Bioorg Med Chem Lett 13: 2231-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00298-1
BindingDB Entry DOI: 10.7270/Q24Q7TCM
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50393800
PNG
(CHEMBL2159536)
Show SMILES COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccsc2)c1
Show InChI InChI=1S/C16H20ClN3O2S/c1-22-15-8-12(7-13(17)9-15)10-18-4-2-5-19-16(21)20-14-3-6-23-11-14/h3,6-9,11,18H,2,4-5,10H2,1H3,(H2,19,20,21)
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n/an/a 6.59E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50393796
PNG
(CHEMBL2159513)
Show SMILES COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)
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n/an/a 8.35E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50393795
PNG
(CHEMBL2159512)
Show SMILES Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099107
PNG
((S)-1-[(S)-2-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihy...)
Show SMILES COc1cc(ccc1O)C1=N[C@H](COC(=O)[C@@H]([NH3+])CCSC)CO1
Show InChI InChI=1S/C16H22N2O5S/c1-21-14-7-10(3-4-13(14)19)15-18-11(8-22-15)9-23-16(20)12(17)5-6-24-2/h3-4,7,11-12,19H,5-6,8-9,17H2,1-2H3/p+1/t11-,12-/m0/s1
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n/an/a 3.35E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099096
PNG
((S)-1-[(R)-2-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihy...)
Show SMILES COc1cc(ccc1O)C1=N[C@@H](COC(=O)[C@@H]([NH3+])CCSC)CO1
Show InChI InChI=1S/C16H22N2O5S/c1-21-14-7-10(3-4-13(14)19)15-18-11(8-22-15)9-23-16(20)12(17)5-6-24-2/h3-4,7,11-12,19H,5-6,8-9,17H2,1-2H3/p+1/t11-,12+/m1/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099103
PNG
((S)-1-[3-(3-Hydroxy-4-methoxy-phenyl)-4,5-dihydro-...)
Show SMILES COc1ccc(cc1O)C1=NOC(COC(=O)[C@@H]([NH3+])CCSC)C1
Show InChI InChI=1S/C16H22N2O5S/c1-21-15-4-3-10(7-14(15)19)13-8-11(23-18-13)9-22-16(20)12(17)5-6-24-2/h3-4,7,11-12,19H,5-6,8-9,17H2,1-2H3/p+1/t11?,12-/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099115
PNG
((S)-1-[3-(4-Hydroxy-3-methoxy-phenyl)-4,5-dihydro-...)
Show SMILES COc1cc(ccc1O)C1=NOC(COC(=O)[C@@H]([NH3+])CCSC)C1
Show InChI InChI=1S/C16H22N2O5S/c1-21-15-7-10(3-4-14(15)19)13-8-11(23-18-13)9-22-16(20)12(17)5-6-24-2/h3-4,7,11-12,19H,5-6,8-9,17H2,1-2H3/p+1/t11?,12-/m0/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099108
PNG
((S)-1-[2-(4-Hydroxy-3-methoxy-benzoylamino)-ethoxy...)
Show SMILES COc1cc(ccc1O)C(=O)NCCOC(=O)[C@@H]([NH3+])CCSC
Show InChI InChI=1S/C15H22N2O5S/c1-21-13-9-10(3-4-12(13)18)14(19)17-6-7-22-15(20)11(16)5-8-23-2/h3-4,9,11,18H,5-8,16H2,1-2H3,(H,17,19)/p+1/t11-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099102
PNG
((S)-1-[2-(3-Hydroxy-4-methoxy-benzoylamino)-ethoxy...)
Show SMILES COc1ccc(cc1O)C(=O)NCCOC(=O)[C@@H]([NH3+])CCSC
Show InChI InChI=1S/C15H22N2O5S/c1-21-13-4-3-10(9-12(13)18)14(19)17-6-7-22-15(20)11(16)5-8-23-2/h3-4,9,11,18H,5-8,16H2,1-2H3,(H,17,19)/p+1/t11-/m0/s1
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n/an/a 7.80E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099106
PNG
((S)-1-{2-[2-(4-Hydroxy-3-methoxy-phenyl)-acetylami...)
Show SMILES COc1cc(CC(=O)NCCOC(=O)[C@@H]([NH3+])CCSC)ccc1O
Show InChI InChI=1S/C16H24N2O5S/c1-22-14-9-11(3-4-13(14)19)10-15(20)18-6-7-23-16(21)12(17)5-8-24-2/h3-4,9,12,19H,5-8,10,17H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50099113
PNG
((S)-1-{2-[2-(3-Hydroxy-4-methoxy-phenyl)-acetylami...)
Show SMILES COc1ccc(CC(=O)NCCOC(=O)[C@@H]([NH3+])CCSC)cc1O
Show InChI InChI=1S/C16H24N2O5S/c1-22-14-4-3-11(9-13(14)19)10-15(20)18-6-7-23-16(21)12(17)5-8-24-2/h3-4,9,12,19H,5-8,10,17H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
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n/an/a 1.64E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA o...


Bioorg Med Chem Lett 11: 965-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00096-8
BindingDB Entry DOI: 10.7270/Q2HX1D72
More data for this
Ligand-Target Pair