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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' AND taxid = 83332   
Target
(Institution)
LigandTarget
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


(Mycobacterium tuberculosis)
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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1n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis dihydrofolate reductase


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


(Mycobacterium tuberculosis)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR using 45 uM DHF as substrate by spectrophotometry


ACS Med Chem Lett 6: 1140-4 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli-Mycobacterium avium)
BDBM50165442
PNG
(2-Amino-5-(4-bromo-phenylsulfanyl)-6-methyl-3,7-di...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
Show InChI InChI=1S/C13H11BrN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165444
PNG
(2-Amino-5-(4-bromo-3-nitro-phenylsulfanyl)-6-methy...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H10BrN5O3S/c1-5-10(9-11(16-5)17-13(15)18-12(9)20)23-6-2-3-7(14)8(4-6)19(21)22/h2-4H,1H3,(H4,15,16,17,18,20)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165447
PNG
(2-Amino-5-(3,5-bis-trifluoromethyl-phenylsulfanyl)...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6N4OS/c1-5-10(9-11(23-5)24-13(22)25-12(9)26)27-8-3-6(14(16,17)18)2-7(4-8)15(19,20)21/h2-4H,1H3,(H4,22,23,24,25,26)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Mycobacterium tuberculosis)
BDBM50138163
PNG
(CHEMBL3752202)
Show SMILES Cc1cccc(Oc2ccc(cc2)-c2nc(N)nc(N)n2)c1C
Show InChI InChI=1S/C17H17N5O/c1-10-4-3-5-14(11(10)2)23-13-8-6-12(7-9-13)15-20-16(18)22-17(19)21-15/h3-9H,1-2H3,(H4,18,19,20,21,22)
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n/an/a 2.59E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis DHFR using 45 uM DHF as substrate by spectrophotometry


ACS Med Chem Lett 6: 1140-4 (2015)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli-Mycobacterium avium)
BDBM50165450
PNG
(2-Amino-5-(4-bromo-3-chloro-phenylsulfanyl)-6-meth...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)c(Cl)c1
Show InChI InChI=1S/C13H10BrClN4OS/c1-5-10(21-6-2-3-7(14)8(15)4-6)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
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n/an/a>2.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165443
PNG
(2-Amino-5-(3,5-dinitro-phenylsulfanyl)-6-methyl-3,...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C13H10N6O5S/c1-5-10(9-11(15-5)16-13(14)17-12(9)20)25-8-3-6(18(21)22)2-7(4-8)19(23)24/h2-4H,1H3,(H4,14,15,16,17,20)
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n/an/a>2.70E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165451
PNG
(2-Amino-6-methyl-5-(4-trifluoromethoxy-phenylsulfa...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H11F3N4O2S/c1-6-10(9-11(19-6)20-13(18)21-12(9)22)24-8-4-2-7(3-5-8)23-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21,22)
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n/an/a>2.80E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165452
PNG
(2-Amino-5-(4-chloro-3-nitro-phenylsulfanyl)-6-meth...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H10ClN5O3S/c1-5-10(9-11(16-5)17-13(15)18-12(9)20)23-6-2-3-7(14)8(4-6)19(21)22/h2-4H,1H3,(H4,15,16,17,18,20)
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n/an/a>2.80E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165439
PNG
(2-Amino-5-(3-bromo-phenylsulfanyl)-6-methyl-3,7-di...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(Br)c1
Show InChI InChI=1S/C13H11BrN4OS/c1-6-10(20-8-4-2-3-7(14)5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
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n/an/a>2.80E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165440
PNG
(2-Amino-5-(3,5-dichloro-phenylsulfanyl)-6-methyl-3...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H10Cl2N4OS/c1-5-10(21-8-3-6(14)2-7(15)4-8)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165438
PNG
(2-Amino-6-methyl-5-(4-trifluoromethyl-phenylsulfan...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N4OS/c1-6-10(9-11(19-6)20-13(18)21-12(9)22)23-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21,22)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165448
PNG
(2-Amino-5-(3-chloro-4-fluoro-phenylsulfanyl)-6-met...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C13H10ClFN4OS/c1-5-10(21-6-2-3-8(15)7(14)4-6)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
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n/an/a>3.10E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165449
PNG
(2-Amino-5-(3,4-difluoro-phenylsulfanyl)-6-methyl-3...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)c(F)c1
Show InChI InChI=1S/C13H10F2N4OS/c1-5-10(21-6-2-3-7(14)8(15)4-6)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165445
PNG
(2-Amino-5-(3,5-difluoro-phenylsulfanyl)-6-methyl-3...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(F)cc(F)c1
Show InChI InChI=1S/C13H10F2N4OS/c1-5-10(21-8-3-6(14)2-7(15)4-8)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165437
PNG
(2-Amino-5-(4-fluoro-phenylsulfanyl)-6-methyl-3,7-d...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
Show InChI InChI=1S/C13H11FN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165453
PNG
(2-Amino-5-(3-chloro-phenylsulfanyl)-6-methyl-3,7-d...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1
Show InChI InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-3-7(14)5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165446
PNG
(2-Amino-5-(3-fluoro-phenylsulfanyl)-6-methyl-3,7-d...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(F)c1
Show InChI InChI=1S/C13H11FN4OS/c1-6-10(20-8-4-2-3-7(14)5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165454
PNG
(4-(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C#N
Show InChI InChI=1S/C14H11N5OS/c1-7-11(21-9-4-2-8(6-15)3-5-9)10-12(17-7)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
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n/an/a>3.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM50165441
PNG
(2-{4-[(2,4-Diamino-4,4a-dihydro-pyrido[3,2-d]pyrim...)
Show SMILES CN(Cc1ccc2NC(N)=NC(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H25N7O5/c1-28(10-12-4-7-14-17(24-12)18(22)27-21(23)26-14)13-5-2-11(3-6-13)19(31)25-15(20(32)33)8-9-16(29)30/h2-7,15,18H,8-10,22H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H3,23,26,27)
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n/an/a 6.60E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


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


(Escherichia coli-Mycobacterium avium)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 2.30E+6n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair