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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 209.2
BDBM50029650
Purchase
Wt: 210.3
BDBM50043788
Wt: 211.3
BDBM50043790
Wt: 211.3
BDBM50043791
Wt: 211.3
BDBM50043792
Wt: 212.2
BDBM50043793
Wt: 211.3
BDBM50043794
Wt: 210.3
BDBM50043795
Wt: 180.2
BDBM50087335
Wt: 196.2
BDBM50087292
Wt: 194.2
BDBM50087314
Wt: 210.2
BDBM50087315
Wt: 208.2
BDBM50087318
Wt: 209.2
BDBM50105934
Wt: 181.1
BDBM50171389
Displayed 1 to 15 (of 425 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 25 hits in this display   
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))
BDBM50043793
PNG
(3-Tetrazol-1-yl-nonan-2-ol | CHEMBL292750)
Show SMILES CCCCCCC(C(C)O)n1cnnn1
Show InChI InChI=1S/C10H20N4O/c1-3-4-5-6-7-10(9(2)15)14-8-11-12-13-14/h8-10,15H,3-7H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
600n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043790
PNG
(3-[1,2,4]Triazol-1-yl-nonan-2-ol | CHEMBL65628)
Show SMILES CCCCCCC(C(C)O)n1cncn1
Show InChI InChI=1S/C11H21N3O/c1-3-4-5-6-7-11(10(2)15)14-9-12-8-13-14/h8-11,15H,3-7H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043790
PNG
(3-[1,2,4]Triazol-1-yl-nonan-2-ol | CHEMBL65628)
Show SMILES CCCCCCC(C(C)O)n1cncn1
Show InChI InChI=1S/C11H21N3O/c1-3-4-5-6-7-11(10(2)15)14-9-12-8-13-14/h8-11,15H,3-7H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043788
PNG
(3-Imidazol-1-yl-nonan-2-ol | CHEMBL64503)
Show SMILES CCCCCCC(C(C)O)n1ccnc1
Show InChI InChI=1S/C12H22N2O/c1-3-4-5-6-7-12(11(2)15)14-9-8-13-10-14/h8-12,15H,3-7H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043788
PNG
(3-Imidazol-1-yl-nonan-2-ol | CHEMBL64503)
Show SMILES CCCCCCC(C(C)O)n1ccnc1
Show InChI InChI=1S/C12H22N2O/c1-3-4-5-6-7-12(11(2)15)14-9-8-13-10-14/h8-12,15H,3-7H2,1-2H3
PDB
MMDB

KEGG

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PC cid
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UniChem
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PubMed
1.80E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171389
PNG
(2-(4-Amino-3a,7a-dihydro-pyrazolo[3,4-d]pyrimidin-...)
Show SMILES NC1=NC=NC2C1C=NN2CCO
Show InChI InChI=1S/C7H11N5O/c8-6-5-3-11-12(1-2-13)7(5)10-4-9-6/h3-5,7,13H,1-2H2,(H2,8,9,10)
PDB
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KEGG

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PubMed
4.62E+3n/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))
BDBM50087292
PNG
(3-(2-Hydroxy-ethyl)-3,6,7,8-tetrahydro-imidazo[4,5...)
Show SMILES OCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C8H12N4O2/c13-2-1-12-5-11-7-6(14)3-9-4-10-8(7)12/h4-6,13-14H,1-3H2,(H,9,10)
PDB
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Article
PubMed
>7.50E+3n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50087315
PNG
(3-(3-Hydroxy-propyl)-3,6,7,8-tetrahydro-imidazo[4,...)
Show SMILES OCCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C9H14N4O2/c14-3-1-2-13-6-12-8-7(15)4-10-5-11-9(8)13/h5-7,14-15H,1-4H2,(H,10,11)
PDB
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UniChem

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Article
PubMed
>7.50E+3n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50105934
PNG
(2-(6-Amino-purin-7-ylmethoxy)-ethanol | CHEMBL1260...)
Show SMILES Nc1ncnc2ncn(COCCO)c12
Show InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)12-4-13(6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
PDB
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UniChem

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PubMed
8.30E+3n/an/an/an/an/an/an/an/a



Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043793
PNG
(3-Tetrazol-1-yl-nonan-2-ol | CHEMBL292750)
Show SMILES CCCCCCC(C(C)O)n1cnnn1
Show InChI InChI=1S/C10H20N4O/c1-3-4-5-6-7-10(9(2)15)14-8-11-12-13-14/h8-10,15H,3-7H2,1-2H3
PDB
MMDB

KEGG

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PC sid
UniChem
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PubMed
1.50E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50087318
PNG
(3-Butyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]diaz...)
Show SMILES CCCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C10H16N4O/c1-2-3-4-14-7-13-9-8(15)5-11-6-12-10(9)14/h6-8,15H,2-5H2,1H3,(H,11,12)
PDB
MMDB

KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
1.70E+4n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50087314
PNG
(3-Propyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]dia...)
Show SMILES CCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C9H14N4O/c1-2-3-13-6-12-8-7(14)4-10-5-11-9(8)13/h5-7,14H,2-4H2,1H3,(H,10,11)
PDB
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KEGG

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UniChem

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Article
PubMed
>2.00E+4n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043794
PNG
(3-[1,2,4]Triazol-4-yl-nonan-2-ol | CHEMBL62360)
Show SMILES CCCCCCC(C(C)O)n1cnnc1
Show InChI InChI=1S/C11H21N3O/c1-3-4-5-6-7-11(10(2)15)14-8-12-13-9-14/h8-11,15H,3-7H2,1-2H3
PDB
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2.60E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50087335
PNG
(3-Ethyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]diaz...)
Show SMILES CCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C8H12N4O/c1-2-12-5-11-7-6(13)3-9-4-10-8(7)12/h4-6,13H,2-3H2,1H3,(H,9,10)
PDB
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PubMed
2.80E+4n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
AMP deaminase 2


(Homo sapiens (Human))
BDBM50087315
PNG
(3-(3-Hydroxy-propyl)-3,6,7,8-tetrahydro-imidazo[4,...)
Show SMILES OCCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C9H14N4O2/c14-3-1-2-13-6-12-8-7(15)4-10-5-11-9(8)13/h5-7,14-15H,1-4H2,(H,10,11)
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PubMed
6.80E+4n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
AMP deaminase 2


(Homo sapiens (Human))
BDBM50087318
PNG
(3-Butyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]diaz...)
Show SMILES CCCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C10H16N4O/c1-2-3-4-14-7-13-9-8(15)5-11-6-12-10(9)14/h6-8,15H,2-5H2,1H3,(H,11,12)
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UniChem

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Article
PubMed
8.40E+4n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043791
PNG
(3-[1,2,3]Triazol-1-yl-nonan-2-ol | CHEMBL64502)
Show SMILES CCCCCCC(C(C)O)n1ccnn1
Show InChI InChI=1S/C11H21N3O/c1-3-4-5-6-7-11(10(2)15)14-9-8-12-13-14/h8-11,15H,3-7H2,1-2H3
PDB
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KEGG

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UniChem
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PubMed
1.00E+5n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043791
PNG
(3-[1,2,3]Triazol-1-yl-nonan-2-ol | CHEMBL64502)
Show SMILES CCCCCCC(C(C)O)n1ccnn1
Show InChI InChI=1S/C11H21N3O/c1-3-4-5-6-7-11(10(2)15)14-9-8-12-13-14/h8-11,15H,3-7H2,1-2H3
PDB
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1.00E+5n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
AMP deaminase 2


(Homo sapiens (Human))
BDBM50087314
PNG
(3-Propyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]dia...)
Show SMILES CCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C9H14N4O/c1-2-3-13-6-12-8-7(14)4-10-5-11-9(8)13/h5-7,14H,2-4H2,1H3,(H,10,11)
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>1.25E+5n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
AMP deaminase 2


(Homo sapiens (Human))
BDBM50087335
PNG
(3-Ethyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]diaz...)
Show SMILES CCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C8H12N4O/c1-2-12-5-11-7-6(13)3-9-4-10-8(7)12/h4-6,13H,2-3H2,1H3,(H,9,10)
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>1.25E+5n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50029650
PNG
(2-(6-Amino-purin-9-ylmethoxy)-ethanol | CHEMBL3775...)
Show SMILES Nc1ncnc2n(COCCO)cnc12
Show InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
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PubMed
1.40E+5n/an/an/an/an/an/an/an/a



Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50029650
PNG
(2-(6-Amino-purin-9-ylmethoxy)-ethanol | CHEMBL3775...)
Show SMILES Nc1ncnc2n(COCCO)cnc12
Show InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
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PubMed
1.43E+5n/an/an/an/an/an/an/an/a



Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibitory potency was determined by competitive inhibition of Adenosine deaminase


J Med Chem 38: 4648-59 (1995)


Article DOI: 10.1021/jm00023a004
BindingDB Entry DOI: 10.7270/Q2V40T7T
More data for this
Ligand-Target Pair
AMP deaminase 2


(Homo sapiens (Human))
BDBM50087292
PNG
(3-(2-Hydroxy-ethyl)-3,6,7,8-tetrahydro-imidazo[4,5...)
Show SMILES OCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C8H12N4O2/c13-2-1-12-5-11-7-6(14)3-9-4-10-8(7)12/h4-6,13-14H,1-3H2,(H,9,10)
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.50E+5n/an/an/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)


J Med Chem 43: 1495-507 (2000)


Article DOI: 10.1021/jm990447m
BindingDB Entry DOI: 10.7270/Q2Z31XWJ
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043792
PNG
(3-[1,2,3]Triazol-2-yl-nonan-2-ol | CHEMBL293222)
Show SMILES CCCCCCC(C(C)O)n1nccn1
Show InChI InChI=1S/C11H21N3O/c1-3-4-5-6-7-11(10(2)15)14-12-8-9-13-14/h8-11,15H,3-7H2,1-2H3
PDB
MMDB

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UniProtKB/SwissProt

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>4.00E+5n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50043795
PNG
(3-Pyrazol-1-yl-nonan-2-ol | CHEMBL62541)
Show SMILES CCCCCCC(C(C)O)n1cccn1
Show InChI InChI=1S/C12H22N2O/c1-3-4-5-6-8-12(11(2)15)14-10-7-9-13-14/h7,9-12,15H,3-6,8H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
In vitro innhibition of adenosine deaminase isolated from calf intestine.


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