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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with Target = 'O-acetylserine sulfhydrylase' AND taxid = 83332   
Target
(Institution)
LigandTarget
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
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427257
PNG
(CHEMBL2325118)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H32N4O8/c1-3-12(2)18(22(33)34)26-21(32)16(11-27)25-20(31)15(9-13-7-5-4-6-8-13)24-19(30)14(23)10-17(28)29/h4-8,12,14-16,18,27H,3,9-11,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)/t12-,14-,15-,16-,18-/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis CysK1


Bioorg Med Chem Lett 23: 1182-6 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427257
PNG
(CHEMBL2325118)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H32N4O8/c1-3-12(2)18(22(33)34)26-21(32)16(11-27)25-20(31)15(9-13-7-5-4-6-8-13)24-19(30)14(23)10-17(28)29/h4-8,12,14-16,18,27H,3,9-11,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)/t12-,14-,15-,16-,18-/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis CysK1


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439141
PNG
(CHEMBL2418481)
Show SMILES CN1\C(S\C(=C/c2ccc(F)cc2)C1=O)=N\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C18H13FN2O3S/c1-21-16(22)15(9-11-5-7-13(19)8-6-11)25-18(21)20-14-4-2-3-12(10-14)17(23)24/h2-10H,1H3,(H,23,24)/b15-9-,20-18-
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n/an/a 19n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439146
PNG
(CHEMBL2418529)
Show SMILES CN1C(=O)\C(S\C1=N/c1cccc(c1)C(O)=O)=C\c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C25H20N2O4S/c1-27-23(28)22(32-25(27)26-20-9-5-8-19(15-20)24(29)30)14-17-10-12-21(13-11-17)31-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,29,30)/b22-14-,26-25-
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n/an/a 26n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439147
PNG
(CHEMBL2418524)
Show SMILES COc1ccc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc1
Show InChI InChI=1S/C19H16N2O4S/c1-21-17(22)16(10-12-6-8-15(25-2)9-7-12)26-19(21)20-14-5-3-4-13(11-14)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-10-,20-19-
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n/an/a 34n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439140
PNG
(CHEMBL2418487)
Show SMILES CN(C)c1ccc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc1
Show InChI InChI=1S/C20H19N3O3S/c1-22(2)16-9-7-13(8-10-16)11-17-18(24)23(3)20(27-17)21-15-6-4-5-14(12-15)19(25)26/h4-12H,1-3H3,(H,25,26)/b17-11-,21-20-
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n/an/a 37n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439143
PNG
(CHEMBL2418504)
Show SMILES COc1ccc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc1OC
Show InChI InChI=1S/C20H18N2O5S/c1-22-18(23)17(10-12-7-8-15(26-2)16(9-12)27-3)28-20(22)21-14-6-4-5-13(11-14)19(24)25/h4-11H,1-3H3,(H,24,25)/b17-10-,21-20-
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n/an/a 54n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439142
PNG
(CHEMBL2418505)
Show SMILES CCN1C(=O)\C(S\C1=N/c1cccc(c1)C(O)=O)=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H20N2O5S/c1-4-23-19(24)18(11-13-8-9-16(27-2)17(10-13)28-3)29-21(23)22-15-7-5-6-14(12-15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-11-,22-21-
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n/an/a 56n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439144
PNG
(CHEMBL2418502)
Show SMILES COc1cc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)ccc1O
Show InChI InChI=1S/C19H16N2O5S/c1-21-17(23)16(9-11-6-7-14(22)15(8-11)26-2)27-19(21)20-13-5-3-4-12(10-13)18(24)25/h3-10,22H,1-2H3,(H,24,25)/b16-9-,20-19-
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n/an/a 60n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439152
PNG
(CHEMBL2418568)
Show SMILES CN1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C18H14N2O4S/c1-20-16(22)15(9-11-5-7-14(21)8-6-11)25-18(20)19-13-4-2-3-12(10-13)17(23)24/h2-10,21H,1H3,(H,23,24)/b15-9-,19-18-
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n/an/a 63n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439139
PNG
(CHEMBL2418489)
Show SMILES COc1cc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C21H20N2O6S/c1-23-19(24)17(10-12-8-15(27-2)18(29-4)16(9-12)28-3)30-21(23)22-14-7-5-6-13(11-14)20(25)26/h5-11H,1-4H3,(H,25,26)/b17-10-,22-21-
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n/an/a 70n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439150
PNG
(CHEMBL2418545)
Show SMILES CCCN1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H18N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)/b17-11-,21-20-
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n/an/a 95n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439151
PNG
(CHEMBL2418569)
Show SMILES CCN1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C19H16N2O4S/c1-2-21-17(23)16(10-12-6-8-15(22)9-7-12)26-19(21)20-14-5-3-4-13(11-14)18(24)25/h3-11,22H,2H2,1H3,(H,24,25)/b16-10-,20-19-
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n/an/a 101n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439138
PNG
(CHEMBL2418558)
Show SMILES CN1C(=O)\C(S\C1=N/c1cccc(c1)C(O)=O)=C\c1ccccc1OCC(O)=O
Show InChI InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-
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n/an/a 103n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis CysK1


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439149
PNG
(CHEMBL2418548)
Show SMILES OC(=O)c1cccc(c1)\N=C1/S\C(=C/c2ccc(O)cc2)C(=O)N1CC=C
Show InChI InChI=1S/C20H16N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h2-9,11-12,23H,1,10H2,(H,25,26)/b17-11-,21-20-
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n/an/a 110n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439148
PNG
(CHEMBL2418551)
Show SMILES CC(C)N1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H18N2O4S/c1-12(2)22-18(24)17(10-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(11-15)19(25)26/h3-12,23H,1-2H3,(H,25,26)/b17-10-,21-20-
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n/an/a 141n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50439145
PNG
(CHEMBL2418514)
Show SMILES COc1ccccc1\C=C1/S\C(=N/c2cccc(c2)C(O)=O)N(C)C1=O
Show InChI InChI=1S/C19H16N2O4S/c1-21-17(22)16(11-12-6-3-4-9-15(12)25-2)26-19(21)20-14-8-5-7-13(10-14)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-11-,20-19-
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n/an/a 160n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427257
PNG
(CHEMBL2325118)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H32N4O8/c1-3-12(2)18(22(33)34)26-21(32)16(11-27)25-20(31)15(9-13-7-5-4-6-8-13)24-19(30)14(23)10-17(28)29/h4-8,12,14-16,18,27H,3,9-11,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)/t12-,14-,15-,16-,18-/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis CysK1


J Med Chem 56: 6457-66 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427257
PNG
(CHEMBL2325118)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H32N4O8/c1-3-12(2)18(22(33)34)26-21(32)16(11-27)25-20(31)15(9-13-7-5-4-6-8-13)24-19(30)14(23)10-17(28)29/h4-8,12,14-16,18,27H,3,9-11,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)/t12-,14-,15-,16-,18-/m0/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometr...


Bioorg Med Chem Lett 23: 1182-6 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427256
PNG
(CHEMBL2325402)
Show SMILES Cc1ccccc1C1NC(=S)Nc2c1c(=O)nc1sc(cn21)[N+]([O-])=O
Show InChI InChI=1S/C15H11N5O3S2/c1-7-4-2-3-5-8(7)11-10-12(17-14(24)16-11)19-6-9(20(22)23)25-15(19)18-13(10)21/h2-6,11H,1H3,(H2,16,17,24)
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n/an/a 1.77E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometr...


Bioorg Med Chem Lett 23: 1182-6 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427255
PNG
(CHEMBL2325114)
Show SMILES [O-][N+](=O)c1cn2c3NC(=O)NC(c4ccccc4C(F)(F)F)c3c(=O)nc2s1
Show InChI InChI=1S/C15H8F3N5O4S/c16-15(17,18)7-4-2-1-3-6(7)10-9-11(20-13(25)19-10)22-5-8(23(26)27)28-14(22)21-12(9)24/h1-5,10H,(H2,19,20,25)
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PubMed
n/an/a 1.77E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometr...


Bioorg Med Chem Lett 23: 1182-6 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427254
PNG
(CHEMBL2325133)
Show SMILES COc1ccc(cc1)C1NC(=S)Nc2c1c(=O)nc1sc(cn21)[N+]([O-])=O
Show InChI InChI=1S/C15H11N5O4S2/c1-24-8-4-2-7(3-5-8)11-10-12(17-14(25)16-11)19-6-9(20(22)23)26-15(19)18-13(10)21/h2-6,11H,1H3,(H2,16,17,25)
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n/an/a 2.27E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometr...


Bioorg Med Chem Lett 23: 1182-6 (2013)

More data for this
Ligand-Target Pair
O-acetylserine sulfhydrylase


(Mycobacterium tuberculosis)
BDBM50427253
PNG
(CHEMBL2325124)
Show SMILES [O-][N+](=O)c1cn2c3NC(=S)NC(c4ccccc4[N+]([O-])=O)c3c(=O)nc2s1
Show InChI InChI=1S/C14H8N6O5S2/c21-12-9-10(6-3-1-2-4-7(6)19(22)23)15-13(26)16-11(9)18-5-8(20(24)25)27-14(18)17-12/h1-5,10H,(H2,15,16,26)
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PubMed
n/an/a 3.03E+4n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis CysK1 using O-acetyl-L-serine as substrate assessed as L-cycteine formation after 5 mins by spectrophotometr...


Bioorg Med Chem Lett 23: 1182-6 (2013)

More data for this
Ligand-Target Pair