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PubMed code 1899453

Compile data set for download or QSAR
Found 12 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
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405988
PNG
(CHEMBL57343)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(NC(C)=O)c1CO
Show InChI InChI=1S/C16H21N5O2/c1-3-11-4-10(5-12-7-19-16(18)21-15(12)17)6-14(13(11)8-22)20-9(2)23/h4,6-7,22H,3,5,8H2,1-2H3,(H,20,23)(H4,17,18,19,21)
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9.55n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405956
PNG
(CHEMBL57383)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OS(C)(=O)=O
Show InChI InChI=1S/C13H16N4O4S/c1-20-11-6-8(3-4-10(11)21-22(2,18)19)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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11.5n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405998
PNG
(CHEMBL300114)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1OS(C)(=O)=O
Show InChI InChI=1S/C13H16N4O4S/c1-20-10-4-3-8(6-11(10)21-22(2,18)19)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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15.8n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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21.9n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50110758
PNG
(5-(4-(benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-dia...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
Show InChI InChI=1S/C20H22N4O2/c1-2-25-18-11-15(10-16-12-23-20(22)24-19(16)21)8-9-17(18)26-13-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H4,21,22,23,24)
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44.7n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405974
PNG
(CHEMBL56129)
Show SMILES Nc1ncc(Cc2ccc3OCOc3c2)c(N)n1
Show InChI InChI=1S/C12H12N4O2/c13-11-8(5-15-12(14)16-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H4,13,14,15,16)
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74.1n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405984
PNG
(CHEMBL434787)
Show SMILES CS(=O)(=O)Oc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C12H14N4O3S/c1-20(17,18)19-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
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120n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50138687
PNG
(5-(4-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)
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129n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405964
PNG
(CHEMBL298955)
Show SMILES CS(=O)(=O)Oc1ccc(Cc2cnc(N)nc2N)cc1
Show InChI InChI=1S/C12H14N4O3S/c1-20(17,18)19-10-4-2-8(3-5-10)6-9-7-15-12(14)16-11(9)13/h2-5,7H,6H2,1H3,(H4,13,14,15,16)
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251n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405995
PNG
(CHEMBL31055)
Show SMILES NC(=O)COc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C13H15N5O2/c14-11(19)7-20-10-3-1-2-8(5-10)4-9-6-17-13(16)18-12(9)15/h1-3,5-6H,4,7H2,(H2,14,19)(H4,15,16,17,18)
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269n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405963
PNG
(CHEMBL19414)
Show SMILES Nc1ncc(Cc2ccc(cc2)[N+]([O-])=O)c(N)n1
Show InChI InChI=1S/C11H11N5O2/c12-10-8(6-14-11(13)15-10)5-7-1-3-9(4-2-7)16(17)18/h1-4,6H,5H2,(H4,12,13,14,15)
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631n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50405988
PNG
(CHEMBL57343)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(NC(C)=O)c1CO
Show InChI InChI=1S/C16H21N5O2/c1-3-11-4-10(5-12-7-19-16(18)21-15(12)17)6-14(13(11)8-22)20-9(2)23/h4,6-7,22H,3,5,8H2,1-2H3,(H,20,23)(H4,17,18,19,21)
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7.08E+5n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against chicken dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%