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Compile Data Set for Download or QSAR

Found 33 hits with Last Name = 'beardsley' and Initial = 'gp'   
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
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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60 -41.4n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
GAR Tfase


(Escherichia coli (strain K12))
BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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100 -40.1n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
IMP Cyclohydrolase (IMPCH)


(Homo sapiens (Human))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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130 -38.9n/an/an/an/an/a7.422



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay using the spectrophotometric method monitoring the appearance of IMP by measuring absorbance ...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
IMP Cyclohydrolase (IMPCH)


(Homo sapiens (Human))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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150 -38.6n/an/an/an/an/a7.422



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay using the spectrophotometric method monitoring the appearance of IMP by measuring absorbance ...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
IMP Cyclohydrolase (IMPCH)


(Homo sapiens (Human))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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230 -37.5n/an/an/an/an/a7.422



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay using the spectrophotometric method monitoring the appearance of IMP by measuring absorbance ...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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4.80E+3 -30.5n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
GAR Tfase


(Escherichia coli (strain K12))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
GAR Tfase


(Escherichia coli (strain K12))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
GAR Tfase


(Escherichia coli (strain K12))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.6n/an/an/an/an/a7.522



The Scripps Research Institute



Assay Description
Recombinant human AICAR Tfase was used in the inhibition assay. The reaction was monitored at 298 nm by measuring the increase in absorbance correspo...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
AICAR Tfase


(Homo sapiens (Human))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.6n/an/an/an/an/a7.522



The Scripps Research Institute



Assay Description
Recombinant human AICAR Tfase was used in the inhibition assay. The reaction was monitored at 298 nm by measuring the increase in absorbance correspo...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
AICAR Tfase


(Homo sapiens (Human))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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>1.00E+5>-22.6n/an/an/an/an/a7.522



The Scripps Research Institute



Assay Description
Recombinant human AICAR Tfase was used in the inhibition assay. The reaction was monitored at 298 nm by measuring the increase in absorbance correspo...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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 |r|
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 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against beef liver dihydrofolate reductase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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 |r|
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 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028131
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C28H38N8O5/c1-3-4-5-6-7-8-15-41-22(37)14-13-21(27(39)40)33-26(38)18-9-11-20(12-10-18)36(2)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h9-12,16,21H,3-8,13-15,17H2,1-2H3,(H,33,38)(H,39,40)(H4,29,30,31,34,35)
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028130
PNG
((gamma-n-Bu)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES CCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C24H30N8O5/c1-3-4-11-37-18(33)10-9-17(23(35)36)29-22(34)14-5-7-16(8-6-14)32(2)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,29,34)(H,35,36)(H4,25,26,27,30,31)
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028137
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C32H46N8O5/c1-3-4-5-6-7-8-9-10-11-12-19-45-26(41)18-17-25(31(43)44)37-30(42)22-13-15-24(16-14-22)40(2)21-23-20-35-29-27(36-23)28(33)38-32(34)39-29/h13-16,20,25H,3-12,17-19,21H2,1-2H3,(H,37,42)(H,43,44)(H4,33,34,35,38,39)
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n/an/a 34n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028135
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-30(45)22-21-29(35(47)48)41-34(46)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43)
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50026383
PNG
(2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...)
Show SMILES Nc1nc(N)c2cc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C21H22N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,9-10,15H,1-2,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,24,26,27)
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against beef liver dihydrofolate reductase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028136
PNG
((alpha-n-Bu)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES CCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C24H30N8O5/c1-3-4-11-37-23(36)17(9-10-18(33)34)29-22(35)14-5-7-16(8-6-14)32(2)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,29,35)(H,33,34)(H4,25,26,27,30,31)
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50026384
PNG
(2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido[2,3...)
Show SMILES Nc1nc(N)c2CC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CNc2n1
Show InChI InChI=1S/C21H26N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,12,15H,1-2,7-10H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)
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n/an/a 71n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against beef liver dihydrofolate reductase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028133
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C28H38N8O5/c1-3-4-5-6-7-8-15-41-27(40)21(13-14-22(37)38)33-26(39)18-9-11-20(12-10-18)36(2)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h9-12,16,21H,3-8,13-15,17H2,1-2H3,(H,33,39)(H,37,38)(H4,29,30,31,34,35)
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n/an/a 360n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028132
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCCCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C32H46N8O5/c1-3-4-5-6-7-8-9-10-11-12-19-45-31(44)25(17-18-26(41)42)37-30(43)22-13-15-24(16-14-22)40(2)21-23-20-35-29-27(36-23)28(33)38-32(34)39-29/h13-16,20,25H,3-12,17-19,21H2,1-2H3,(H,37,43)(H,41,42)(H4,33,34,35,38,39)
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50028134
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCCCCCCCCCCCCOC(=O)C(CCC(O)=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-35(48)29(21-22-30(45)46)41-34(47)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,47)(H,45,46)(H4,37,38,39,42,43)
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for its ability to inhibit the Dihydrofolate reductase extracted from beef liver.


J Med Chem 27: 605-9 (1984)


BindingDB Entry DOI: 10.7270/Q29G5KSG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50367251
PNG
(CHEMBL350097)
Show SMILES Nc1nc2ncc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1
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n/an/a 4.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against beef liver dihydrofolate reductase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50367251
PNG
(CHEMBL350097)
Show SMILES Nc1nc2ncc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1
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n/an/a 7.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50026383
PNG
(2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...)
Show SMILES Nc1nc(N)c2cc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C21H22N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,9-10,15H,1-2,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,24,26,27)
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n/an/a 9.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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 |r|
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 1.90E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50003896
PNG
((DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
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n/an/a 5.60E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against beef liver dihydrofolate reductase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50026384
PNG
(2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido[2,3...)
Show SMILES Nc1nc(N)c2CC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CNc2n1
Show InChI InChI=1S/C21H26N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,12,15H,1-2,7-10H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50003896
PNG
((DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase


J Med Chem 28: 914-21 (1985)


BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair