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PubMed code 1588558

Compile data set for download or QSAR
Found 9 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


(Homo sapiens)
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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PubMed
3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy) rate of inactivation by NpcA


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


(Homo sapiens)
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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12n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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


(Homo sapiens)
BDBM50006220
PNG
(3-(6-Amino-purin-9-yl)-5-vinyl-cyclopentane-1,2-di...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2,4-7,9-10,18-19H,1,3H2,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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


(Homo sapiens)
BDBM50006221
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,8+,9-/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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


(Homo sapiens)
BDBM50006215
PNG
((1'R,2'S,3'R)-9-(2',3'-dihydroxycyclopent-4'-enyl)...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m1/s1
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49n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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


(Homo sapiens)
BDBM50006217
PNG
(3-(6-Amino-purin-9-yl)-5-ethyl-cyclopentane-1,2-di...)
Show SMILES CC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h4-7,9-10,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1
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586n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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


(Homo sapiens)
BDBM50006219
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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PubMed
5.02E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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


(Homo sapiens)
BDBM50006223
PNG
(5-(6-Amino-purin-9-yl)-3-methyl-cyclopent-3-ene-1,...)
Show SMILES CC1=C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1
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PubMed
9.15E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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


(Homo sapiens)
BDBM50006216
PNG
(3-(6-Amino-purin-9-yl)-5-phenyl-cyclopentane-1,2-d...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)c1ccccc1
Show InChI InChI=1S/C16H17N5O2/c17-15-12-16(19-7-18-15)21(8-20-12)11-6-10(13(22)14(11)23)9-4-2-1-3-5-9/h1-5,7-8,10-11,13-14,22-23H,6H2,(H2,17,18,19)/t10-,11-,13-,14+/m1/s1
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6.76E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


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