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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with Target = 'Adenosylhomocysteinase ' AND taxid = 10116   
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
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50105900
PNG
(CHEMBL11390)
Show SMILES Nc1ncnc2n(CC(O)CO)cnc12
Show InChI InChI=1/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)
PDB
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1n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Reversible inhibition of rat liver S-adenosyl-L-homocysteine hydrolase


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50051436
PNG
((2R,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1
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39n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50046747
PNG
(2-(6-Amino-purin-9-yl)-5-fluoromethylene-tetrahydr...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C/F)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10+/m0/s1
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39n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280299
PNG
((2R,3R,4S)-2-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C/F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10-/m1/s1
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50046748
PNG
(2-(6-Amino-purin-9-yl)-5-fluoromethylene-tetrahydr...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C\F)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1+/t6-,7-,10+/m0/s1
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40n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280301
PNG
((2R,3R,4S)-2-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C\F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1+/t6-,7-,10-/m1/s1
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50051435
PNG
(5'-Dehydroadenosine | 5'-deoxy-5'-oxoadenosine | 9...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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43n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280300
PNG
((1R,2S,3R)-3-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C\C(=C/F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2+/t6-,8-,9+/m1/s1
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87n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280298
PNG
((1R,2S,3R)-3-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C\C(=C\F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2-/t6-,8-,9+/m1/s1
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112n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant rat liver S-adenosylhomocysteine hydrolase


Bioorg Med Chem Lett 2: 1741-1744 (1992)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280298
PNG
((1R,2S,3R)-3-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C\C(=C\F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2-/t6-,8-,9+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for binding affinity of compound against S-adenosyl-L-homocysteine hydrolase


Bioorg Med Chem Lett 3: 165-168 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50368170
PNG
(CHEMBL2368677)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C([C@@H](O)[C@H]1O)=C(/F)Cl
Show InChI InChI=1S/C10H9ClFN5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-5,10,18-19H,(H2,13,14,15)/b7-6-/t4-,5+,10+/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibitory activity against rat liver S-Adenosyl-homocysteine hydrolase


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50368167
PNG
(CHEMBL611905)
Show SMILES Nc1ncnc2n(cnc12)C1O\C(=C/Cl)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H10ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10?/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as Kinactivator values; NA= not applicable


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280301
PNG
((2R,3R,4S)-2-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C\F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1+/t6-,7-,10-/m1/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50368169
PNG
(CHEMBL2368687)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C([C@@H](O)[C@H]1O)=C(\F)Cl
Show InChI InChI=1S/C10H9ClFN5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-5,10,18-19H,(H2,13,14,15)/b7-6+/t4-,5+,10+/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as Kinactivator values; NA= not applicable


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50406477
PNG
(CHEMBL2069133)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1OC(=CF)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/t6-,7+,10-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibitory activity against rat liver S-Adenosyl-homocysteine hydrolase


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280299
PNG
((2R,3R,4S)-2-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C/F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10-/m1/s1
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6.50E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values.


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50280300
PNG
((1R,2S,3R)-3-(6-Amino-purin-9-yl)-5-[1-fluoro-meth...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C\C(=C/F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2+/t6-,8-,9+/m1/s1
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6.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for binding affinity of compound against S-adenosyl-L-homocysteine hydrolase


Bioorg Med Chem Lett 3: 165-168 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50368168
PNG
(CHEMBL609353)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C(F)F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5+,6-,10?/m0/s1
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9.70E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibitory activity against rat liver S-adenosyl-L-homocysteine hydrolase


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50368168
PNG
(CHEMBL609353)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C(F)F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5+,6-,10?/m0/s1
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9.70E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as Kinactivator values.


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50406477
PNG
(CHEMBL2069133)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1OC(=CF)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/t6-,7+,10-/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibitory activity against rat liver S-Adenosyl-homocysteine hydrolase


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM82524
PNG
(5'-Deoxy-5'-isobutylthioadenosine | 5'...)
Show SMILES CC(C)CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
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1.05E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition constant for the compound was determined against the recombinant rat liver AdoHyc hydrolase (MV1304/pUCSAH)


Bioorg Med Chem Lett 12: 457-60 (2002)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50011352
PNG
(5-(6-Amino-purin-9-yl)-2-fluoromethylene-tetrahydr...)
Show SMILES Nc1ncnc2n(cnc12)C1C[C@@H](O)\C(O1)=C\F
Show InChI InChI=1S/C10H10FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h2-5,7,17H,1H2,(H2,12,13,14)/b6-2-/t5-,7?/m1/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as Kinactivator values; NA= not applicable


J Med Chem 34: 647-56 (1991)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50366378
PNG
(CHEMBL604650)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@](F)(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H12FN5O4/c11-10(1-17)6(19)5(18)9(20-10)16-3-15-4-7(12)13-2-14-8(4)16/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t5-,6+,9?,10-/m1/s1
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1.66E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory constant against rat liver S-adenosyl-L-homocysteine hydrolase


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


(Rattus norvegicus)
BDBM50109313
PNG
(4-[5-(6-amino-9H-9-purinyl)-3,4-dihydroxy-(3S,4R)-...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7?,9+,10+,13?/m0/s1
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3.45E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition constant for the compound was determined against the recombinant rat liver AdoHyc hydrolase (MV1304/pUCSAH)


Bioorg Med Chem Lett 12: 457-60 (2002)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50109313
PNG
(4-[5-(6-amino-9H-9-purinyl)-3,4-dihydroxy-(3S,4R)-...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7?,9+,10+,13?/m0/s1
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1.09E+6n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition constant for the compound was determined against the recombinant rat liver AdoHyc hydrolase (MV1304/pUCSAH)


Bioorg Med Chem Lett 12: 457-60 (2002)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50316222
PNG
(CHEMBL1095280 | D-ERITADENINE | eritadenine)
Show SMILES Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12
Show InChI InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase in intact rat hepatocytes


Bioorg Med Chem 17: 6707-14 (2009)

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