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PubMed code 1495020

Compile data set for download or QSAR
Found 30 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-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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0.190n/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


Citation and Details
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 T46A E. coli dihydrofolate reductase


Citation and Details
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 mutant S108 N plasmodium falciparum i dihydrofolate reductase


Citation and Details
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
Inhibitor constant of compound for mutant T46S E. coli dihydrofolate reductase


Citation and Details
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
Inhibitor constant of compound for wild type E. coli dihydrofolate reductase


Citation and Details
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 T46N E. coli dihydrofolate reductase


Citation and Details
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
Thermodynamic dissociation constant of compound for wild type E. coli dihydrofolate reductase


Citation and Details
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/an/an/a 28n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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n/an/an/an/an/a 230n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50022833
PNG
((S)-2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-pte...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
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n/an/an/an/an/a 14n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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n/an/an/an/an/a 253n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50422885
PNG
(CHEMBL2364573 | NADPH)
Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1
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n/an/an/an/an/a 3.5n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50022833
PNG
((S)-2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-pte...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
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n/an/an/an/an/a 3.60n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50422885
PNG
(CHEMBL2364573 | NADPH)
Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1
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n/an/an/an/an/a 60n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
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
Thermodynamic dissociation constant of compound for mutant T46A E. coli dihydrofolate reductase


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


(Escherichia coli)
BDBM50022833
PNG
((S)-2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-pte...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
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n/an/an/an/an/a 1.40n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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
Thermodynamic dissociation constant of compound for mutant T46A E. coli dihydrofolate reductase


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


(Escherichia coli)
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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n/an/an/an/an/a 274n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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
Thermodynamic dissociation constant of compound for wild type E. coli dihydrofolate reductase


Citation and Details
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/an/an/a 76n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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n/an/an/an/an/a 200n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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


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


(Escherichia coli)
BDBM50022833
PNG
((S)-2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-pte...)
Show SMILES Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)
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n/an/an/an/an/a 12n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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/an/an/a 22n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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/an/an/a 56n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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
Thermodynamic dissociation constant of compound for mutant T46S E. coli dihydrofolate reductase


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


(Escherichia coli)
BDBM50422885
PNG
(CHEMBL2364573 | NADPH)
Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1
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n/an/an/an/an/a 56n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


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


(Escherichia coli)
BDBM50422885
PNG
(CHEMBL2364573 | NADPH)
Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1
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n/an/an/an/an/a 28n/an/an/a



Pennsylvania State University

Curated by ChEMBL


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


Citation and Details
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 T46N E. coli dihydrofolate reductase


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