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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Adenosylhomocysteinase' and Ligand = 'BDBM50006222'   
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)
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 |r,t:13|
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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3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against L929 cells AdoHcy hydrolase activity


J Med Chem 37: 551-4 (1994)


BindingDB Entry DOI: 10.7270/Q2DJ5DQ4
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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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


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase


J Med Chem 31: 500-3 (1988)


BindingDB Entry DOI: 10.7270/Q28P61Q3
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 0.00400n/an/an/an/an/an/a



Toyo Jozo Company, Ltd.

Curated by ChEMBL




J Med Chem 35: 324-31 (1992)


BindingDB Entry DOI: 10.7270/Q2RX9B1R
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 7.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase


Bioorg Med Chem Lett 3: 663-666 (1993)


Article DOI: 10.1016/S0960-894X(01)81249-X
BindingDB Entry DOI: 10.7270/Q2X92BS9
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Mus musculus)
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 |r,t:13|
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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n/an/a 50n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L929 lysate from murine L-929 cells


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 470n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins foll...


J Med Chem 58: 5108-20 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00553
BindingDB Entry DOI: 10.7270/Q2T155DR
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 870n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109


J Med Chem 54: 930-8 (2011)


Article DOI: 10.1021/jm1010836
BindingDB Entry DOI: 10.7270/Q2D50N8H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 890n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant S-adenosyl-L-homocysteine hydrolase obtained from human placenta


Bioorg Med Chem Lett 14: 2091-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.039
BindingDB Entry DOI: 10.7270/Q2DR2TXQ
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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 |r,t:13|
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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n/an/a 900n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase


Bioorg Med Chem 17: 6707-14 (2009)


Article DOI: 10.1016/j.bmc.2009.07.061
BindingDB Entry DOI: 10.7270/Q2JD4X0D
More data for this
Ligand-Target Pair