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PubMed code 1495020

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
Dihydrofolate reductase


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.190n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46S E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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PubMed
1.20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant S108 N plasmodium falciparum i dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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2n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for plasmodium falciparum dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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5.20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46N Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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10n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46A Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant T46S E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18044
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
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n/an/an/a 243n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for wild type Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/an/a 1.5n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46S E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/an/a 1.40n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46N Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18044
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46N E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18044
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
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n/an/an/a 2.40E+3n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46S Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/an/a 16n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46A E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18044
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropter...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
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n/an/an/a 220n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for wild type Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/an/a 13n/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant T46A E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


Article DOI: 10.1021/jm00093a026
BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%