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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'guillerm' and Initial = 'g'   
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
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370431
PNG
(CHEMBL610574)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CC(=O)OCCCl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H16ClN5O5/c14-1-2-23-7(20)3-6-9(21)10(22)13(24-6)19-5-18-8-11(15)16-4-17-12(8)19/h4-6,9-10,13,21-22H,1-3H2,(H2,15,16,17)/t6-,9-,10-,13?/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase


Bioorg Med Chem Lett 14: 5799-802 (2004)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM84862
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 6)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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4.00E+3n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity for human placental S-adenosyl-homocysteine hydrolase


Bioorg Med Chem Lett 14: 5803-7 (2004)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50366808
PNG
(CHEMBL603565)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CSC=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h2,4-6,8-9,12,18-19H,1,3H2,(H2,13,14,15)/t6-,8-,9-,12?/m1/s1
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4.00E+3n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity against S-Adenosyl-homocysteine hydrolase was determined


Citation and Details
More data for this
Ligand-Target Pair
S-Adenosylmethionine Synthase (AdoMet)


(Rattus norvegicus)
BDBM85447
PNG
(Epoxy analogue, I(a))
Show SMILES N[C@@H](C[C@H]1CO1)C(O)=O
Show InChI InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
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7.00E+3 -30.6 5.00E+4n/an/an/an/a7.537



Laboratoire de chimie bioorganique



Assay Description
AdoMet synthetase activity was measured by a radioactive assay using (14C-methyl)-L-methionine as described by Sullivan and Hoffman with minor modifi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosylhomocysteinase


(Homo sapiens)
BDBM50366810
PNG
(CHEMBL606109)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CSC#C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H13N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h1,4-6,8-9,12,18-19H,3H2,(H2,13,14,15)/t6-,8-,9-,12?/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity against S-Adenosyl-homocysteine hydrolase was determined


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369869
PNG
(CHEMBL606446)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CSC=C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H15N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h3,5-7,9-10,13,19-20H,1,4H2,(H2,14,15,16)/t7-,9-,10-,13?/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human placental S-adenosyl-homocysteine hydrolase


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369870
PNG
(CHEMBL607985)
Show SMILES CC#CSC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H15N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13?/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human placental S-adenosyl-homocysteine hydrolase


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370432
PNG
(CHEMBL611108)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CC(=O)OC2CC2(F)F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H15F2N5O5/c15-14(16)2-6(14)26-7(22)1-5-9(23)10(24)13(25-5)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2H2,(H2,17,18,19)/t5-,6?,9-,10-,13?/m1/s1
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1.70E+4n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase


Bioorg Med Chem Lett 14: 5799-802 (2004)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50182453
PNG
((E)-6'-chloro-6'-cyano-5',6'-didehydro-6'-deoxyhom...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C(\Cl)C#N)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H11ClN6O3/c13-5(2-14)1-6-8(20)9(21)12(22-6)19-4-18-7-10(15)16-3-17-11(7)19/h1,3-4,6,8-9,12,20-21H,(H2,15,16,17)/b5-1+/t6-,8-,9-,12-/m1/s1
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1.70E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against AdoHcy Hydrolase


J Med Chem 49: 1223-6 (2006)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370433
PNG
(CHEMBL610838)
Show SMILES CSSC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S2/c1-20-21-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11?/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity for human placental S-adenosyl-homocysteine hydrolase


Bioorg Med Chem Lett 14: 5803-7 (2004)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369871
PNG
(CHEMBL140440)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CSCC#C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H15N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13?/m1/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Universit£ de Reims Champagne-Ardenne

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human placental S-adenosyl-homocysteine hydrolase


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370435
PNG
(CHEMBL610303)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H]([C@H]2CS2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13N5O3S/c12-9-5-10(14-2-13-9)16(3-15-5)11-7(18)6(17)8(19-11)4-1-20-4/h2-4,6-8,11,17-18H,1H2,(H2,12,13,14)/t4-,6+,7-,8-,11?/m1/s1
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5.00E+4n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity for human placental S-adenosyl-homocysteine hydrolase


Bioorg Med Chem Lett 14: 5803-7 (2004)

More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50070637
PNG
(CHEMBL295971 | L-2-amino-4-methoxy-cis-but-3-enoic...)
Show SMILES CO\C=C/[C@H](N)C(O)=O
Show InChI InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1
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5.60E+4n/an/an/an/an/an/an/an/a



U.M.R. 6519

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant S-adenosyl L-Methionine synthetase (alpha-isoform) in rat liver


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
S-Adenosylmethionine Synthase (AdoMet)


(Rattus norvegicus)
BDBM85448
PNG
(Epoxy analogue, I(b))
Show SMILES C[C@H]1O[C@H]1C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H11NO3/c1-3-5(10-3)2-4(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4+,5+/m1/s1
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6.10E+4 -25.0 1.00E+5n/an/an/an/a7.537



Laboratoire de chimie bioorganique



Assay Description
AdoMet synthetase activity was measured by a radioactive assay using (14C-methyl)-L-methionine as described by Sullivan and Hoffman with minor modifi...


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50366809
PNG
(CHEMBL604826)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CSC#N)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12N6O3S/c12-2-21-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,1H2,(H2,13,14,15)/t5-,7-,8-,11?/m1/s1
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6.70E+4n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity against S-Adenosyl-homocysteine hydrolase was determined


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370430
PNG
(CHEMBL610300)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CC(=O)OCCF)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H16FN5O5/c14-1-2-23-7(20)3-6-9(21)10(22)13(24-6)19-5-18-8-11(15)16-4-17-12(8)19/h4-6,9-10,13,21-22H,1-3H2,(H2,15,16,17)/t6-,9-,10-,13?/m1/s1
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7.50E+4n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase


Bioorg Med Chem Lett 14: 5799-802 (2004)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370436
PNG
(CHEMBL611107)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H](CSSC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H24N10O6S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(35-19)1-37-38-2-8-12(32)14(34)20(36-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12+,13-,14+,19?,20?
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9.60E+4n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity for human placental S-adenosyl-homocysteine hydrolase


Bioorg Med Chem Lett 14: 5803-7 (2004)

More data for this
Ligand-Target Pair
S-Adenosylmethionine Synthase (AdoMet)


(Rattus norvegicus)
BDBM85450
PNG
(Epithioamino acid analogue, II(a))
Show SMILES N[C@@H](C[C@@H]1CS1)C(O)=O
Show InChI InChI=1S/C5H9NO2S/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1
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1.00E+5 -23.7 1.40E+5n/an/an/an/a7.537



Laboratoire de chimie bioorganique



Assay Description
AdoMet synthetase activity was measured by a radioactive assay using (14C-methyl)-L-methionine as described by Sullivan and Hoffman with minor modifi...


Citation and Details
More data for this
Ligand-Target Pair
S-Adenosylmethionine Synthase (AdoMet)


(Rattus norvegicus)
BDBM85449
PNG
(Epoxy analogue, I(c))
Show SMILES C[C@@H]1O[C@H]1C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H11NO3/c1-3-5(10-3)2-4(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4-,5-/m0/s1
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1.05E+5 -23.6 1.10E+5n/an/an/an/a7.537



Laboratoire de chimie bioorganique



Assay Description
AdoMet synthetase activity was measured by a radioactive assay using (14C-methyl)-L-methionine as described by Sullivan and Hoffman with minor modifi...


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370434
PNG
(CHEMBL610588)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H]([C@@H]2CS2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13N5O3S/c12-9-5-10(14-2-13-9)16(3-15-5)11-7(18)6(17)8(19-11)4-1-20-4/h2-4,6-8,11,17-18H,1H2,(H2,12,13,14)/t4-,6-,7+,8+,11?/m0/s1
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1.05E+5n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity for human placental S-adenosyl-homocysteine hydrolase


Bioorg Med Chem Lett 14: 5803-7 (2004)

More data for this
Ligand-Target Pair
S-Adenosylmethionine Synthase (AdoMet)


(Rattus norvegicus)
BDBM85451
PNG
(Epithioamino acid analogue, II(b))
Show SMILES C[C@H]1S[C@@H]1C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H11NO2S/c1-3-5(10-3)2-4(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4+,5-/m1/s1
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1.40E+5 -22.9 3.00E+5n/an/an/an/a7.537



Laboratoire de chimie bioorganique



Assay Description
AdoMet synthetase activity was measured by a radioactive assay using (14C-methyl)-L-methionine as described by Sullivan and Hoffman with minor modifi...


Citation and Details
More data for this
Ligand-Target Pair
S-Adenosylmethionine Synthase (AdoMet)


(Rattus norvegicus)
BDBM85452
PNG
(Epithioamino acid analogue, II(c))
Show SMILES C[C@@H]1S[C@@H]1C[C@H](N)C(O)=O
Show InChI InChI=1S/C6H11NO2S/c1-3-5(10-3)2-4(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4-,5+/m0/s1
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1.40E+5 -22.9 4.00E+5n/an/an/an/a7.537



Laboratoire de chimie bioorganique



Assay Description
AdoMet synthetase activity was measured by a radioactive assay using (14C-methyl)-L-methionine as described by Sullivan and Hoffman with minor modifi...


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Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50070638
PNG
(1-AMINOCYCLOPENTANECARBOXYLIC ACID | 1-Amino-cyclo...)
Show SMILES NC1(CCCC1)C(O)=O
Show InChI InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
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5.16E+5n/an/an/an/an/an/an/an/a



U.M.R. 6519

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant S-adenosyl L-Methionine synthetase (alpha-isoform) in rat liver


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Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50370429
PNG
(CHEMBL610573)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CC(=O)OC2CC2(Cl)Cl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H15Cl2N5O5/c15-14(16)2-6(14)26-7(22)1-5-9(23)10(24)13(25-5)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2H2,(H2,17,18,19)/t5-,6?,9-,10-,13?/m1/s1
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Article
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7.50E+5n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase


Bioorg Med Chem Lett 14: 5799-802 (2004)

More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50070635
PNG
((R)-3-Amino-tetrahydro-furan-3-carboxylic acid | C...)
Show SMILES N[C@@]1(CCOC1)C(O)=O
Show InChI InChI=1S/C5H9NO3/c6-5(4(7)8)1-2-9-3-5/h1-3,6H2,(H,7,8)/t5-/m1/s1
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7.50E+5n/an/an/an/an/an/an/an/a



U.M.R. 6519

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant S-adenosyl L-Methionine synthetase (alpha-isoform) in rat liver


Citation and Details
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50070634
PNG
(4-Amino-tetrahydro-pyran-4-carboxylic acid | CHEMB...)
Show SMILES NC1(CCOCC1)C(O)=O
Show InChI InChI=1S/C6H11NO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)
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1.00E+6n/an/an/an/an/an/an/an/a



U.M.R. 6519

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant S-adenosyl L-Methionine synthetase (alpha-isoform) in rat liver


Citation and Details
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50070636
PNG
((S)-3-Amino-tetrahydro-thiophene-3-carboxylic acid...)
Show SMILES N[C@@]1(CCSC1)C(O)=O
Show InChI InChI=1S/C5H9NO2S/c6-5(4(7)8)1-2-9-3-5/h1-3,6H2,(H,7,8)/t5-/m1/s1
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1.04E+6n/an/an/an/an/an/an/an/a



U.M.R. 6519

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant S-adenosyl L-Methionine synthetase (alpha-isoform) in rat liver


Citation and Details
More data for this
Ligand-Target Pair
S-adenosylmethionine synthetase (MAT 1 and MAT 2)


(Rattus norvegicus)
BDBM50070639
PNG
(4-Amino-tetrahydro-thiopyran-4-carboxylic acid | C...)
Show SMILES NC1(CCSCC1)C(O)=O
Show InChI InChI=1S/C6H11NO2S/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)
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3.00E+6n/an/an/an/an/an/an/an/a



U.M.R. 6519

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant S-adenosyl L-Methionine synthetase (alpha-isoform) in rat liver


Citation and Details
More data for this
Ligand-Target Pair