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Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'fullam' and Initial = 'e'   
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
Arylamine N-acetyltransferase


(Mycobacterium smegmatis)
BDBM50336284
PNG
(3-[3'-(2''cyclopent-2'''-en-1'''-ylphenoxy)-2'-hyd...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-14(22)12-25-16-10-6-5-9-15(16)13-7-3-4-8-13/h5-6,9-10,13-14,22H,3-4,7-8,11-12H2,1-2H3,(H,20,24)
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Article
PubMed
n/an/a 9.40E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis NAT using isoniazed substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase


(Pseudomonas aeruginosa)
BDBM50336284
PNG
(3-[3'-(2''cyclopent-2'''-en-1'''-ylphenoxy)-2'-hyd...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-14(22)12-25-16-10-6-5-9-15(16)13-7-3-4-8-13/h5-6,9-10,13-14,22H,3-4,7-8,11-12H2,1-2H3,(H,20,24)
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PubMed
n/an/a 1.62E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa NAT using 5-aminosalicylate substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase


(Mycobacterium smegmatis)
BDBM50336284
PNG
(3-[3'-(2''cyclopent-2'''-en-1'''-ylphenoxy)-2'-hyd...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-14(22)12-25-16-10-6-5-9-15(16)13-7-3-4-8-13/h5-6,9-10,13-14,22H,3-4,7-8,11-12H2,1-2H3,(H,20,24)
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PubMed
n/an/a 1.77E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis NAT using 5-aminosalicylate substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase


(Pseudomonas aeruginosa)
BDBM50336284
PNG
(3-[3'-(2''cyclopent-2'''-en-1'''-ylphenoxy)-2'-hyd...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-14(22)12-25-16-10-6-5-9-15(16)13-7-3-4-8-13/h5-6,9-10,13-14,22H,3-4,7-8,11-12H2,1-2H3,(H,20,24)
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PubMed
n/an/a 3.70E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa NAT using isoniazed substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase


(Pseudomonas aeruginosa)
BDBM50336283
PNG
(3-[3'-(4-cyclopent-2'''-en-1'''-ylphenoxy)-2'-hydr...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccc(cc2)C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-15(22)12-25-16-9-7-14(8-10-16)13-5-3-4-6-13/h7-10,13,15,22H,3-6,11-12H2,1-2H3,(H,20,24)
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa NAT using isoniazed substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase


(Pseudomonas aeruginosa)
BDBM50336283
PNG
(3-[3'-(4-cyclopent-2'''-en-1'''-ylphenoxy)-2'-hydr...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccc(cc2)C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-15(22)12-25-16-9-7-14(8-10-16)13-5-3-4-6-13/h7-10,13,15,22H,3-6,11-12H2,1-2H3,(H,20,24)
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UniProtKB/TrEMBL

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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa NAT using 5-aminosalicylate substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase


(Mycobacterium smegmatis)
BDBM50336283
PNG
(3-[3'-(4-cyclopent-2'''-en-1'''-ylphenoxy)-2'-hydr...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccc(cc2)C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-15(22)12-25-16-9-7-14(8-10-16)13-5-3-4-6-13/h7-10,13,15,22H,3-6,11-12H2,1-2H3,(H,20,24)
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis NAT using isoniazed substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Arylamine N-acetyltransferase


(Mycobacterium smegmatis)
BDBM50336283
PNG
(3-[3'-(4-cyclopent-2'''-en-1'''-ylphenoxy)-2'-hydr...)
Show SMILES CC1(C)NC(=O)N(CC(O)COc2ccc(cc2)C2CCCC2)C1=O
Show InChI InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-15(22)12-25-16-9-7-14(8-10-16)13-5-3-4-6-13/h7-10,13,15,22H,3-6,11-12H2,1-2H3,(H,20,24)
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis NAT using 5-aminosalicylate substrate by acetyl-coA hydrolysis assay


Bioorg Med Chem Lett 21: 1185-90 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.099
BindingDB Entry DOI: 10.7270/Q2SJ1KWB
More data for this
Ligand-Target Pair
Trehalose-binding lipoprotein LpqY


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50235450
PNG
(CHEBI:16551 | TREHALOSE)
Show SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
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Article
PubMed
n/an/an/a 3.61E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00104g
BindingDB Entry DOI: 10.7270/Q2TQ65JT
More data for this
Ligand-Target Pair
Trehalose-binding lipoprotein LpqY


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50574428
PNG
(CHEMBL3262462)
Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
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Article
PubMed
n/an/an/a 1.42E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00104g
BindingDB Entry DOI: 10.7270/Q2TQ65JT
More data for this
Ligand-Target Pair
Trehalose-binding lipoprotein LpqY


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50075050
PNG
(Alinia | Nitazoxanide | PH-5776)
Show SMILES CC(=O)Oc1ccccc1C(=O)Nc1ncc(s1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)
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DrugBank
MCE
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Article
PubMed
n/an/an/a 8.54E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00104g
BindingDB Entry DOI: 10.7270/Q2TQ65JT
More data for this
Ligand-Target Pair