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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'AMP deaminase 1 (hAMPD1)' AND taxid = 9606   
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
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM50087313
PNG
(8-(8-Hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]dia...)
Show SMILES OC1CNC=Nc2c1ncn2CCCCCCCC(O)=O
Show InChI InChI=1S/C14H22N4O3/c19-11-8-15-9-16-14-13(11)17-10-18(14)7-5-3-1-2-4-6-12(20)21/h9-11,19H,1-8H2,(H,15,16)(H,20,21)
KEGG

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PubMed
8.00E+3n/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)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM50087307
PNG
(3-Heptyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]dia...)
Show SMILES CCCCCCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C13H22N4O/c1-2-3-4-5-6-7-17-10-16-12-11(18)8-14-9-15-13(12)17/h9-11,18H,2-8H2,1H3,(H,14,15)
KEGG

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1.00E+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)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM50087317
PNG
(3-Octyl-3,6,7,8-tetrahydro-imidazo[4,5-d][1,3]diaz...)
Show SMILES CCCCCCCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C14H24N4O/c1-2-3-4-5-6-7-8-18-11-17-13-12(19)9-15-10-16-14(13)18/h10-12,19H,2-9H2,1H3,(H,15,16)
KEGG

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1.80E+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)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM50087311
PNG
(8-(8-Hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]dia...)
Show SMILES COC(=O)CCCCCCCn1cnc2C(O)CNC=Nc12
Show InChI InChI=1S/C15H24N4O3/c1-22-13(21)7-5-3-2-4-6-8-19-11-18-14-12(20)9-16-10-17-15(14)19/h10-12,20H,2-9H2,1H3,(H,16,17)
KEGG

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2.00E+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)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM50087301
PNG
(CHEMBL290418 | Sodium; 4-(8-hydroxy-7,8-dihydro-6H...)
Show SMILES OC1CNC=Nc2c1ncn2COCCCC([O-])=O
Show InChI InChI=1S/C11H16N4O4/c16-8-4-12-5-13-11-10(8)14-6-15(11)7-19-3-1-2-9(17)18/h5-6,8,16H,1-4,7H2,(H,12,13)(H,17,18)/p-1
KEGG

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8.50E+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)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM50087303
PNG
(7-(8-Hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]dia...)
Show SMILES OC1CNC=Nc2c1ncn2CCCCCCC#N
Show InChI InChI=1S/C13H19N5O/c14-6-4-2-1-3-5-7-18-10-17-12-11(19)8-15-9-16-13(12)18/h9-11,19H,1-5,7-8H2,(H,15,16)
KEGG

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1.70E+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)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM154584
PNG
(4-[4-({[(1R)-1-(isoquinolin-8-yl)ethyl]amino}methy...)
Show SMILES COc1cc(ccc1C(O)=O)-c1ccc(CN[C@H](C)c2cccc3ccncc23)cc1
Show InChI InChI=1/C26H24N2O3/c1-17(22-5-3-4-20-12-13-27-16-24(20)22)28-15-18-6-8-19(9-7-18)21-10-11-23(26(29)30)25(14-21)31-2/h3-14,16-17,28H,15H2,1-2H3,(H,29,30)/t17-/s2
KEGG

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Article
PubMed
n/an/a 24n/an/an/an/an/an/a



AstraZeneca R&D



Assay Description
AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...


Chem Biol 21: 1486-96 (2014)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM154583
PNG
(6-[4-({[(1S)-1-(isoquinolin-8-yl)ethyl]amino}methy...)
Show SMILES C[C@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccncc12
Show InChI InChI=1/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/s2
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Article
PubMed
n/an/a 38n/an/an/an/an/an/a



AstraZeneca R&D



Assay Description
AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...


Chem Biol 21: 1486-96 (2014)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM50096172
PNG
(1-Bromo-4-[2-(8-hydroxy-7,8-dihydro-6H-imidazo[4,5...)
Show SMILES OC1CNC=Nc2c1ncn2CCc1cc(C(O)=O)c(Br)c2CCCCc12
Show InChI InChI=1S/C19H21BrN4O3/c20-16-13-4-2-1-3-12(13)11(7-14(16)19(26)27)5-6-24-10-23-17-15(25)8-21-9-22-18(17)24/h7,9-10,15,25H,1-6,8H2,(H,21,22)(H,26,27)
KEGG

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n/an/a 500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human skeletal muscle AMPD1


Citation and Details
More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM154581
PNG
(6-[4-({[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl...)
Show SMILES C[C@@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccccc12
Show InChI InChI=1/C25H22N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)26-15-18-9-11-20(12-10-18)24-14-13-21(16-27-24)25(28)29/h2-14,16-17,26H,15H2,1H3,(H,28,29)/t17-/s2
KEGG

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Article
PubMed
n/an/a 620n/an/an/an/an/an/a



AstraZeneca R&D



Assay Description
AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...


Chem Biol 21: 1486-96 (2014)

More data for this
Ligand-Target Pair
AMP deaminase 1 (hAMPD1)


(Homo sapiens (Human))
BDBM154582
PNG
(6-[4-({[(1R)-1-(isoquinolin-8-yl)ethyl]amino}methy...)
Show SMILES C[C@@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccncc12
Show InChI InChI=1/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/s2
KEGG

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Article
PubMed
n/an/a 9.20E+3n/an/an/an/an/an/a



AstraZeneca R&D



Assay Description
AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...


Chem Biol 21: 1486-96 (2014)

More data for this
Ligand-Target Pair