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PDB code 3DZ4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
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
S-adenosylmethionine decarboxylase 1

  (67/67 = 100%)
(Homo sapiens (human))
BDBM28432
PNG
(3-({[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-...)
Show SMILES CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(C)nc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O4/c1-7-20-10-13(17)18-6-19-14(10)22(7)15-12(25)11(24)8(26-15)5-21(2)4-3-9(16)23/h6,8,11-12,15,24-25H,3-5H2,1-2H3,(H2,16,23)(H2,17,18,19)/t8-,11-,12-,15-/m1/s1
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n/an/a 400n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


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

Similar Ligands in BindingDB*

Found 7 hits Enzyme Inhibition Constant Data.   
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
S-adenosylmethionine decarboxylase 1

  (64/67 = 96%)
(Rattus norvegicus)
BDBM28441
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(3-ami...)
Show SMILES CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N7O3/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
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6.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine


Citation and Details
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1

  (64/67 = 96%)
(Rattus norvegicus)
BDBM28441
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(3-ami...)
Show SMILES CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N7O3/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
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3.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in absence of putrescine


Citation and Details
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1

  (67/67 = 100%)
(Homo sapiens (human))
BDBM28452
PNG
((2R,3R,4S,5R)-2-(6-amino-8-methyl-9H-purin-9-yl)-5...)
Show SMILES CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(C)nc2c(N)ncnc12
Show InChI InChI=1S/C13H20N6O3/c1-6-17-8-11(14)15-5-16-12(8)19(6)13-10(21)9(20)7(22-13)4-18(2)3/h5,7,9-10,13,20-21H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
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Article
PubMed
n/an/a 600n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
S-adenosylmethionine decarboxylase 1

  (67/67 = 100%)
(Homo sapiens (human))
BDBM28435
PNG
(3-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-d...)
Show SMILES CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N7O4/c1-20(3-2-8(15)22)4-7-10(23)11(24)14(25-7)21-6-19-9-12(16)17-5-18-13(9)21/h5-7,10-11,14,23-24H,2-4H2,1H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1
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n/an/a 7.00E+3n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
S-adenosylmethionine decarboxylase 1

  (67/67 = 100%)
(Homo sapiens (human))
BDBM28453
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-[(dimeth...)
Show SMILES CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H18N6O3/c1-17(2)3-6-8(19)9(20)12(21-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
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Article
PubMed
n/an/a 9.00E+3n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
S-adenosylmethionine decarboxylase 1

  (67/67 = 100%)
(Homo sapiens (human))
BDBM28448
PNG
((2R,3R,4S,5R)-2-(6-amino-8-methyl-9H-purin-9-yl)-5...)
Show SMILES CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(C)nc2c(N)ncnc12
Show InChI InChI=1S/C15H25N7O3/c1-8-20-10-13(17)18-7-19-14(10)22(8)15-12(24)11(23)9(25-15)6-21(2)5-3-4-16/h7,9,11-12,15,23-24H,3-6,16H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
PDB
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Article
PubMed
n/an/a 7.00E+4n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
S-adenosylmethionine decarboxylase 1

  (67/67 = 100%)
(Homo sapiens (human))
BDBM28441
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(3-ami...)
Show SMILES CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H23N7O3/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
PDB
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Article
PubMed
n/an/a 5.00E+5n/an/an/an/a6.822



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


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

Search BindingMOAD for More Affinity Data:

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