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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'howell' and Initial = 'ee'   
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
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM50103596
PNG
((E)-2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)-phen...)
Show SMILES OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
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2.20E+4n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of AICAR transformylase (unknown origin)


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50240510
PNG
(CHEMBL898 | DIFLUNISAL)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F
Show InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
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3.40E+4n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50219500
PNG
(2-Hydroxy-5-phenylbenzoic acid | 4-Hydroxy-bipheny...)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C13H10O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)
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4.80E+4n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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7.20E+4n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50237608
PNG
(CHEBI:8064 | Phenformin)
Show SMILES NC(=N)NC(=N)NCCc1ccccc1
Show InChI InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
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1.40E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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1.60E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50542901
PNG
(Diaminopyrimidine)
Show SMILES Nc1ccnc(N)n1
Show InChI InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
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1.80E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50542900
PNG
(CHEBI:61114 | CHEMBL3278332)
Show SMILES Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
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1.80E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50240374
PNG
(3-(4-biphenylylcarbonyl)propionic acid | 3-(4-phen...)
Show SMILES OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
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3.60E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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5.60E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50241727
PNG
((S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic ac...)
Show SMILES Cn1cc(C[C@H](N)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
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8.10E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50043799
PNG
((2R)-2-amino-3-(1H-indol-3-yl)propanoic acid | (R)...)
Show SMILES N[C@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
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8.80E+5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50016799
PNG
((1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol...)
Show SMILES CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
Show InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
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1.80E+6n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM21974
PNG
((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid | CHE...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
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2.80E+6n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50533571
PNG
(CHEMBL1618254 | US11459295, Compound R-Naproxen (1...)
Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1
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3.40E+6n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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7.00E+6n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50009999
PNG
(CHEMBL461 | N-benzoylglycine)
Show SMILES OC(=O)CNC(=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
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1.70E+7n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50229665
PNG
(1,1-Dimethylbiguanide | CHEMBL1431 | METFORMIN | N...)
Show SMILES [#6]-[#7](-[#6])-[#6](=[#7])\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
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1.80E+7n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM21974
PNG
((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid | CHE...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
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n/an/a 6.50E+6n/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis


J Med Chem 63: 8314-8324 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00546
BindingDB Entry DOI: 10.7270/Q2T72N1J
More data for this
Ligand-Target Pair