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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Adenosine deaminase' and Ligand = 'BDBM22925'   
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


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.000100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


Bioorg Med Chem Lett 22: 7214-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.053
BindingDB Entry DOI: 10.7270/Q2MC916H
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of adenosine deaminase from calf intestine; Range of 0.01-0.001 nM


J Med Chem 37: 201-5 (1994)


BindingDB Entry DOI: 10.7270/Q2KD1ZHQ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards calf spleen adenosine deaminase was determined


J Med Chem 47: 1044-50 (2004)


Article DOI: 10.1021/jm0304257
BindingDB Entry DOI: 10.7270/Q2GM882D
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase.


J Med Chem 26: 1478-82 (1983)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29Z95GT
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00250n/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
BindingDB Entry DOI: 10.7270/Q2SQ9118
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00300n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113877
BindingDB Entry DOI: 10.7270/Q2PK0M78
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine deaminase from calf intestinal mucosa was determined


Bioorg Med Chem Lett 11: 2893-6 (2001)


BindingDB Entry DOI: 10.7270/Q28K79MD
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.0260n/an/an/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes ADA assessed as equilibrium dissociation constant by measuring reduction in formation of inosine using adenosine as ...


J Med Chem 62: 8365-8391 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00182
BindingDB Entry DOI: 10.7270/Q2T1571N
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.0330 -59.2n/an/an/an/an/a7.422



Fujisawa Pharmaceutical Co., Ltd.



Assay Description
The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...


Bioorg Med Chem Lett 13: 1115-8 (2003)


Article DOI: 10.1016/S0960-894X(03)00026-X
BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
Adenosine deaminase


(Plasmodium falciparum)
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.0380n/an/an/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged ADA expressed in Escherichia coli BL21 assessed as equilibrium dissocia...


J Med Chem 62: 8365-8391 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00182
BindingDB Entry DOI: 10.7270/Q2T1571N
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.100n/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)


BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes ADA assessed as reduction in formation of inosine using adenosine as substrate


J Med Chem 62: 8365-8391 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00182
BindingDB Entry DOI: 10.7270/Q2T1571N
More data for this
Ligand-Target Pair
Adenosine deaminase


(Plasmodium falciparum)
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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8.20n/an/an/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged ADA expressed in Escherichia coli BL21 assessed as reduction in formati...


J Med Chem 62: 8365-8391 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00182
BindingDB Entry DOI: 10.7270/Q2T1571N
More data for this
Ligand-Target Pair