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PDB code 5AXB

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits 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

  (432/432 = 100%)
(Mus musculus)
BDBM50034176
PNG
(4-(6-Amino-purin-9-yl)-cyclopentane-1,2,3-triol | ...)
Show SMILES Nc1ncnc2n(cnc12)C1CC(O)C(O)C1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)
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11.1n/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


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

  (419/432 = 97%)
(Homo sapiens)
BDBM50135288
PNG
((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1
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160n/an/an/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human S-adenosyl-L-homocysteine hydrolase


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

  (419/432 = 97%)
(Homo sapiens)
BDBM50135288
PNG
((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibition of human SAHH


Bioorg Med Chem 16: 3809-15 (2008)

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

  (419/432 = 97%)
(Homo sapiens)
BDBM50135288
PNG
((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human S-adenosyl-L-homocysteine hydrolase


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

  (419/432 = 97%)
(Homo sapiens)
BDBM50135288
PNG
((1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SAHH


Bioorg Med Chem Lett 18: 2615-8 (2008)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output