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PubMed code 1995889

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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


(Mus musculus)
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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550n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


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


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


(Mus musculus)
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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1.04E+3n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
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


Citation and Details
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.


Citation and Details
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


Citation and Details
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


Citation and Details
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.


Citation and Details
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.


Citation and Details
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


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


(Mus musculus)
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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1.00E+4n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


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


Citation and Details
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


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


(Mus musculus)
BDBM50144936
PNG
(CHEMBL1090 | VIDARABINE | adenine arabinoside)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%