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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Adenosine Deaminase' and Monomerid = 28393   
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
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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0.820n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Tested for binding affinity against calf intestinal Adenosine Deaminase (ADA)


J Med Chem 37: 3844-9 (1994)


Article DOI: 10.1021/jm00048a020
BindingDB Entry DOI: 10.7270/Q2FT8K2W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase in calf intestinal mucosa.


Bioorg Med Chem Lett 6: 2417-2420 (1996)


Article DOI: 10.1016/0960-894X(96)00439-8
BindingDB Entry DOI: 10.7270/Q2PK0G3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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1.13n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Inhibition of Adenosine deaminase (ADA) of calf intestine


J Med Chem 43: 4694-700 (2001)


Article DOI: 10.1021/jm0002533
BindingDB Entry DOI: 10.7270/Q2KD1ZM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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1.14n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


J Med Chem 48: 5162-74 (2005)


Article DOI: 10.1021/jm050136d
BindingDB Entry DOI: 10.7270/Q2542PCH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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2n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)


Bioorg Med Chem Lett 8: 1639-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00291-1
BindingDB Entry DOI: 10.7270/Q2M044JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)


Article DOI: 10.1021/jm00144a002
BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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2n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Binding affinity (Ki) at calf intestinal Adenosine deaminase


J Med Chem 35: 4180-4 (1992)

Checked by Author
Article DOI: 10.1021/jm00100a025
BindingDB Entry DOI: 10.7270/Q2SQ9118
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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1.14E+3 -34.5n/an/an/an/an/a7.230



Universita di Pisa



Assay Description
The activity of ADA was determined spectrophotometrically by monitoring the change in absorbance at 262 nm, due to the deamination of adenosine catal...


J Med Chem 52: 1681-92 (2009)


Article DOI: 10.1021/jm801427r
BindingDB Entry DOI: 10.7270/Q29K48J8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)