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PubMed code 22731815

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395084
PNG
(CHEMBL2164286)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
Show InChI InChI=1S/C16H11ClN2O5S/c17-10-1-6-14-9(7-10)8-13(16(21)24-14)15(20)19-11-2-4-12(5-3-11)25(18,22)23/h1-8H,(H,19,20)(H2,18,22,23)
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 1.58E+3n/an/an/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395084
PNG
(CHEMBL2164286)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
Show InChI InChI=1S/C16H11ClN2O5S/c17-10-1-6-14-9(7-10)8-13(16(21)24-14)15(20)19-11-2-4-12(5-3-11)25(18,22)23/h1-8H,(H,19,20)(H2,18,22,23)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395090
PNG
(CHEMBL2164288)
Show SMILES NS(=O)(=O)c1ccc(\[NH+]=N\[CH-]c2cccc(Oc3ccccc3)c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H15N4O5S/c20-29(26,27)17-9-10-18(19(12-17)23(24)25)22-21-13-14-5-4-8-16(11-14)28-15-6-2-1-3-7-15/h1-13H,(H2,20,26,27)/q-1/p+1/b22-21+
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n/an/a 3.99E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395091
PNG
(CHEMBL2164289)
Show SMILES NS(=O)(=O)c1ccc(\[NH+]=N\[CH-]c2c(O)ccc3ccccc23)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N4O5S/c18-27(25,26)12-6-7-15(16(9-12)21(23)24)20-19-10-14-13-4-2-1-3-11(13)5-8-17(14)22/h1-10,22H,(H2,18,25,26)/q-1/p+1/b20-19+
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n/an/a 6.54E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395095
PNG
(CHEMBL2164294)
Show SMILES O=C(NC(=S)Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1)c1ccccc1
Show InChI InChI=1S/C28H22N4O4S3/c33-25(19-7-3-1-4-8-19)31-27(37)29-21-11-15-23(16-12-21)39(35,36)24-17-13-22(14-18-24)30-28(38)32-26(34)20-9-5-2-6-10-20/h1-18H,(H2,29,31,33,37)(H2,30,32,34,38)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395092
PNG
(CHEMBL2164290)
Show SMILES NS(=O)(=O)c1ccc(\[NH+]=N\[CH-]c2ccc(O)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H11N4O5S/c14-23(21,22)11-5-6-12(13(7-11)17(19)20)16-15-8-9-1-3-10(18)4-2-9/h1-8,18H,(H2,14,21,22)/q-1/p+1/b16-15+
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n/an/a 8.03E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395094
PNG
(CHEMBL2164291)
Show SMILES NS(=O)(=O)c1ccc(\[NH+]=N\[CH-]c2ccccc2O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H11N4O5S/c14-23(21,22)10-5-6-11(12(7-10)17(19)20)16-15-8-9-3-1-2-4-13(9)18/h1-8,18H,(H2,14,21,22)/q-1/p+1/b16-15+
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n/an/a 9.46E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395088
PNG
(CHEMBL2164285)
Show SMILES NS(=O)(=O)c1cc(Cl)c(NC(=O)c2c(O)c3ccccc3[nH]c2=O)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2N3O5S/c17-9-5-7(27(19,25)26)6-10(18)13(9)21-16(24)12-14(22)8-3-1-2-4-11(8)20-15(12)23/h1-6H,(H,21,24)(H2,19,25,26)(H2,20,22,23)
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n/an/a 1.55E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395087
PNG
(CHEMBL2164284)
Show SMILES COc1cccc2cc(C(=O)Nc3ccc(cc3)S(N)(=O)=O)c(=O)oc12
Show InChI InChI=1S/C17H14N2O6S/c1-24-14-4-2-3-10-9-13(17(21)25-15(10)14)16(20)19-11-5-7-12(8-6-11)26(18,22)23/h2-9H,1H3,(H,19,20)(H2,18,22,23)
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n/an/a 1.66E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395096
PNG
(CHEMBL2164293)
Show SMILES NS(=O)(=O)c1ccc(\[NH+]=N\[CH-]c2cccc(O)c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H11N4O5S/c14-23(21,22)11-4-5-12(13(7-11)17(19)20)16-15-8-9-2-1-3-10(18)6-9/h1-8,18H,(H2,14,21,22)/q-1/p+1/b16-15+
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n/an/a 1.84E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395089
PNG
(CHEMBL2164287)
Show SMILES Cc1oc(cc1C(=O)Nc1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN2O4S/c1-11-16(10-17(25-11)12-2-4-13(19)5-3-12)18(22)21-14-6-8-15(9-7-14)26(20,23)24/h2-10H,1H3,(H,21,22)(H2,20,23,24)
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n/an/a 4.51E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395085
PNG
(CHEMBL2164282)
Show SMILES CCOc1ccc(cc1Cl)C(=O)NC(=S)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H16ClN3O4S2/c1-2-24-14-8-3-10(9-13(14)17)15(21)20-16(25)19-11-4-6-12(7-5-11)26(18,22)23/h3-9H,2H2,1H3,(H2,18,22,23)(H2,19,20,21,25)
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n/an/a 4.65E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395093
PNG
(CHEMBL2164292)
Show SMILES Cc1c(NC(=O)c2ccc3OCC(=O)Nc3c2)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C20H18N4O4/c1-12-18(20(27)24(23(12)2)14-6-4-3-5-7-14)22-19(26)13-8-9-16-15(10-13)21-17(25)11-28-16/h3-10H,11H2,1-2H3,(H,21,25)(H,22,26)
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n/an/a 5.09E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))		BDBM50395086
PNG
(CHEMBL2164283)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1
Show InChI InChI=1S/C16H10Cl2N2O5S/c17-9-5-8-6-12(16(22)25-14(8)13(18)7-9)15(21)20-10-1-3-11(4-2-10)26(19,23)24/h1-7H,(H,20,21)(H2,19,23,24)
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n/an/a 7.48E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ecto-5'-nucleotidase using [3H]AMP substrate

J Med Chem 55: 6576-81 (2012)


Article DOI: 10.1021/jm300658n
BindingDB Entry DOI: 10.7270/Q2DR2WNZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%