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Compile Data Set for Download or QSAR

Found 507 hits of ki data for polymerid = 2222,2318,50002543   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine deaminase


(Homo sapiens (human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/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


(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
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
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
3D
3D Structure (crystal)
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
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)


Article DOI: 10.1021/jm00027a026
BindingDB Entry DOI: 10.7270/Q2KD1ZHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50378885
PNG
(CHEMBL1651378)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h2,4-9,16-18H,1,3H2/t6-,7-,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
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
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
Article DOI: 10.1021/jm00364a022
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
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
Article DOI: 10.1021/jm00100a025
BindingDB Entry DOI: 10.7270/Q2SQ9118
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50407749
PNG
(CHEMBL2112110)
Show SMILES OC[C@@H]1O[C@@H](C[C@H]1O)n1cnc2[C@H](O)CCC=Nc12
Show InChI InChI=1S/C12H17N3O4/c16-5-9-8(18)4-10(19-9)15-6-14-11-7(17)2-1-3-13-12(11)15/h3,6-10,16-18H,1-2,4-5H2/t7-,8-,9+,10+/m1/s1
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0.00250n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


J Med Chem 39: 277-84 (1996)


Article DOI: 10.1021/jm9505674
BindingDB Entry DOI: 10.7270/Q2ZS2X6V
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50378886
PNG
(CHEMBL1651377)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3-6,8-9,11,16-19H,2H2/t5-,6+,8+,9+,11+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/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 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))
BDBM50369126
PNG
(CONFORMYCIN)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2[C@H](O)CCC=Nc12
Show InChI InChI=1S/C12H17N3O5/c16-4-7-9(18)10(19)12(20-7)15-5-14-8-6(17)2-1-3-13-11(8)15/h3,5-7,9-10,12,16-19H,1-2,4H2/t6-,7+,9+,10+,12?/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


J Med Chem 39: 277-84 (1996)


Article DOI: 10.1021/jm9505674
BindingDB Entry DOI: 10.7270/Q2ZS2X6V
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.0100n/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
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
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)


Article DOI: 10.1016/s0960-894x(01)00591-1
BindingDB Entry DOI: 10.7270/Q28K79MD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.0100n/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
Article DOI: 10.1021/jm00364a022
BindingDB Entry DOI: 10.7270/Q29Z95GT
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
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 -14.1n/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


(Homo sapiens (human))
BDBM50370598
PNG
(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
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0.0530n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


J Med Chem 54: 107-21 (2011)


Article DOI: 10.1021/jm101286g
BindingDB Entry DOI: 10.7270/Q2K64K1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50370598
PNG
(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
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0.0530n/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
Adenosine deaminase


(Homo sapiens (human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/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)


Article DOI: 10.1021/jm00144a002
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
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)


Article DOI: 10.1021/jm00144a002
BindingDB Entry DOI: 10.7270/Q22N52T8
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171394
PNG
(2-Decyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | CH...)
Show SMILES CCCCCCCCCCn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5/c1-2-3-4-5-6-7-8-9-10-20-11-13-14(16)17-12-18-15(13)19-20/h11-12H,2-10H2,1H3,(H2,16,17,18,19)
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0.130n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171396
PNG
(1-((R)-4-Amino-pyrazolo[3,4-d]pyrimidin-2-yl)-deca...)
Show SMILES CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)
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0.280n/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
Adenosine deaminase


(Homo sapiens (human))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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+/m1/s1
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0.400n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171395
PNG
(2-Undecyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | ...)
Show SMILES CCCCCCCCCCCn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C16H27N5/c1-2-3-4-5-6-7-8-9-10-11-21-12-14-15(17)18-13-19-16(14)20-21/h12-13H,2-11H2,1H3,(H2,17,18,19,20)
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0.470n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070641
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-o...)
Show SMILES C[C@H](O)[C@@H](CCCc1ccccc1C)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O/c1-12-6-3-4-7-14(12)8-5-9-15(13(2)24)23-11-22-16-17(19)20-10-21-18(16)23/h3-4,6-7,10-11,13,15,24H,5,8-9H2,1-2H3,(H2,19,20,21)/t13-,15+/m0/s1
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0.510n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070641
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-o...)
Show SMILES C[C@H](O)[C@@H](CCCc1ccccc1C)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O/c1-12-6-3-4-7-14(12)8-5-9-15(13(2)24)23-11-22-16-17(19)20-10-21-18(16)23/h3-4,6-7,10-11,13,15,24H,5,8-9H2,1-2H3,(H2,19,20,21)/t13-,15+/m0/s1
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0.510n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070646
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-o...)
Show SMILES C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O/c1-13(24)15(10-6-5-9-14-7-3-2-4-8-14)23-12-22-16-17(19)20-11-21-18(16)23/h2-4,7-8,11-13,15,24H,5-6,9-10H2,1H3,(H2,19,20,21)/t13-,15+/m0/s1
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0.760n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070646
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-o...)
Show SMILES C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O/c1-13(24)15(10-6-5-9-14-7-3-2-4-8-14)23-12-22-16-17(19)20-11-21-18(16)23/h2-4,7-8,11-13,15,24H,5-6,9-10H2,1H3,(H2,19,20,21)/t13-,15+/m0/s1
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0.760n/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
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=1S/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+/m0/s1
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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))
BDBM50070642
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol...)
Show SMILES C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C17H21N5O/c1-12(23)14(9-5-8-13-6-3-2-4-7-13)22-11-21-15-16(18)19-10-20-17(15)22/h2-4,6-7,10-12,14,23H,5,8-9H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1
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0.890n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070642
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol...)
Show SMILES C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C17H21N5O/c1-12(23)14(9-5-8-13-6-3-2-4-7-13)22-11-21-15-16(18)19-10-20-17(15)22/h2-4,6-7,10-12,14,23H,5,8-9H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1
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0.890n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070645
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol...)
Show SMILES C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O/c1-14(25)16(11-7-3-6-10-15-8-4-2-5-9-15)24-13-23-17-18(20)21-12-22-19(17)24/h2,4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1
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0.950n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070645
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol...)
Show SMILES C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C19H25N5O/c1-14(25)16(11-7-3-6-10-15-8-4-2-5-9-15)24-13-23-17-18(20)21-12-22-19(17)24/h2,4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1
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0.950n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070643
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-5-m-tolyl-pentan-2-...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(C)c1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C17H21N5O/c1-11-4-3-5-13(8-11)6-7-14(12(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h3-5,8-10,12,14,23H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14+/m0/s1
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1n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50410269
PNG
(CHEMBL1181766)
Show SMILES CCCCCCC(O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C13H21N5O/c1-2-3-4-5-6-10(19)7-18-8-11-12(14)15-9-16-13(11)17-18/h8-10,19H,2-7H2,1H3,(H2,14,15,16,17)
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1n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070643
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-5-m-tolyl-pentan-2-...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(C)c1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C17H21N5O/c1-11-4-3-5-13(8-11)6-7-14(12(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h3-5,8-10,12,14,23H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14+/m0/s1
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1.02n/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
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=1S/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+/m0/s1
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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=1S/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+/m0/s1
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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=1S/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+/m0/s1
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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))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit calf intestinal adenosine deaminase (ADA); No data


J Med Chem 25: 603-5 (1982)

Checked by Author
Article DOI: 10.1021/jm00347a023
BindingDB Entry DOI: 10.7270/Q26M35WJ
More data for this
Ligand-Target Pair
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=1S/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+/m0/s1
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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=1S/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+/m0/s1
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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=1S/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+/m0/s1
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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


(Bos taurus (bovine))
BDBM50288072
PNG
((Z)-(2S,3R)-3-(6-Amino-purin-9-yl)-non-5-en-2-ol |...)
Show SMILES CCC\C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h5-6,8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/b6-5-/t10-,11+/m0/s1
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3.70n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50288072
PNG
((Z)-(2S,3R)-3-(6-Amino-purin-9-yl)-non-5-en-2-ol |...)
Show SMILES CCC\C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h5-6,8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/b6-5-/t10-,11+/m0/s1
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3.74n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50037903
PNG
(6-Amino-9-hydroxy-9-[(R)-1-((S)-1-hydroxy-ethyl)-h...)
Show SMILES CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C=Nc2c1ncnc2N
Show InChI InChI=1S/C14H23N5O2/c1-3-4-5-6-7-11(10(2)20)19(21)9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+,19?/m0/s1
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3.80n/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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+/m1/s1
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4n/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
Adenosine deaminase


(Homo sapiens (human))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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+/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against Human erythrocyte adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50044020
PNG
((2R,3R)-3-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-1-f...)
Show SMILES CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc12
Show InChI InChI=1S/C15H23FN4O/c1-2-3-4-5-6-11(13(21)9-16)20-10-19-14-12(20)7-8-18-15(14)17/h7-8,10-11,13,21H,2-6,9H2,1H3,(H2,17,18)/t11-,13+/m1/s1
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4.70n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of adenosine deaminase from calf intestinal mucosa


J Med Chem 37: 305-8 (1994)


Article DOI: 10.1021/jm00028a014
BindingDB Entry DOI: 10.7270/Q2D50M1Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM22947
PNG
(1-[(2R)-4-{5-[3-(4-chlorophenyl)propoxy]-1-methyl-...)
Show SMILES Cn1cc(CC[C@H](CO)n2cnc(c2)C(N)=O)c2cc(OCCCc3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C26H29ClN4O3/c1-30-14-19(6-9-21(16-32)31-15-24(26(28)33)29-17-31)23-13-22(10-11-25(23)30)34-12-2-3-18-4-7-20(27)8-5-18/h4-5,7-8,10-11,13-15,17,21,32H,2-3,6,9,12,16H2,1H3,(H2,28,33)/t21-/m1/s1
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4.90 -11.2n/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...


J Med Chem 47: 3730-43 (2004)


Article DOI: 10.1021/jm0306374
BindingDB Entry DOI: 10.7270/Q2668BG0
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50044019
PNG
((2S,3R)-3-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-non...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)nccc12
Show InChI InChI=1S/C15H24N4O/c1-3-4-5-6-7-12(11(2)20)19-10-18-14-13(19)8-9-17-15(14)16/h8-12,20H,3-7H2,1-2H3,(H2,16,17)/t11-,12+/m0/s1
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6.20n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of adenosine deaminase from calf intestinal mucosa


J Med Chem 37: 305-8 (1994)


Article DOI: 10.1021/jm00028a014
BindingDB Entry DOI: 10.7270/Q2D50M1Z
More data for this
Ligand-Target Pair
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