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Compile Data Set for Download or QSAR

Found 9811 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase'   
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 (DHFR)


(Escherichia coli)
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/an/an/a 1n/an/an/an/a



GPC Biotech Incorporated



Assay Description
CAII assays were performed at CEREP (paris). All other kinase assays were performed at Upstate (Dundee, UK).


Chem Biol 13: 711-22 (2006)


Article DOI: 10.1016/j.chembiol.2006.05.008
BindingDB Entry DOI: 10.7270/Q2WM1BT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
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 22n/a 12.5n/an/a7.430



Duquesne University



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CV4G0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
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 22n/a 13.3n/an/an/an/a



Duquesne University



Assay Description
Enzymatic activities were determined by monitoring the oxidation of NADPH at 340 nm using a 96-well microtiter plate reading spectrophotometer.


J Med Chem 50: 3046-3053 (2007)


Article DOI: 10.1021/jm070165j
BindingDB Entry DOI: 10.7270/Q2R78CH5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18246
PNG
((2S)-2-{[4-({2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]...)
Show SMILES CCc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C20H22N6O5S/c1-2-11-14-15(21)24-20(22)26-16(14)25-18(11)32-10-5-3-9(4-6-10)17(29)23-12(19(30)31)7-8-13(27)28/h3-6,12H,2,7-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H5,21,22,24,25,26)/t12-/m0/s1
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n/an/a 66n/a 68n/an/an/an/a



Duquesne University



Assay Description
Enzymatic activities were determined by monitoring the oxidation of NADPH at 340 nm using a 96-well microtiter plate reading spectrophotometer.


J Med Chem 50: 3046-3053 (2007)


Article DOI: 10.1021/jm070165j
BindingDB Entry DOI: 10.7270/Q2R78CH5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18245
PNG
((2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H20N6O5S/c1-8-13-14(20)23-19(21)25-15(13)24-17(8)31-10-4-2-9(3-5-10)16(28)22-11(18(29)30)6-7-12(26)27/h2-5,11H,6-7H2,1H3,(H,22,28)(H,26,27)(H,29,30)(H5,20,21,23,24,25)/t11-/m0/s1
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n/an/a 210n/a 190n/an/a7.430



Duquesne University



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CV4G0Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18245
PNG
((2S)-2-{[4-({2,4-diamino-5-methyl-7H-pyrrolo[2,3-d...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H20N6O5S/c1-8-13-14(20)23-19(21)25-15(13)24-17(8)31-10-4-2-9(3-5-10)16(28)22-11(18(29)30)6-7-12(26)27/h2-5,11H,6-7H2,1H3,(H,22,28)(H,26,27)(H,29,30)(H5,20,21,23,24,25)/t11-/m0/s1
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n/an/a 210n/a 190n/an/an/an/a



Duquesne University



Assay Description
Enzymatic activities were determined by monitoring the oxidation of NADPH at 340 nm using a 96-well microtiter plate reading spectrophotometer.


J Med Chem 50: 3046-3053 (2007)


Article DOI: 10.1021/jm070165j
BindingDB Entry DOI: 10.7270/Q2R78CH5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18794
PNG
((2S)-2-{[4-({2-amino-5-methyl-4-oxo-3H,4H,7H-pyrro...)
Show SMILES Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C19H19N5O6S/c1-8-13-14(23-19(20)24-16(13)28)22-17(8)31-10-4-2-9(3-5-10)15(27)21-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,21,27)(H,25,26)(H,29,30)(H4,20,22,23,24,28)/t11-/m0/s1
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n/an/a>2.40E+5n/a>2.00E+4n/an/a7.430



Duquesne University



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
BindingDB Entry DOI: 10.7270/Q2CV4G0Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016326
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C21H23N7O5/c1-10-12(9-25-18-16(10)17(22)27-21(23)28-18)8-24-13-4-2-11(3-5-13)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9,14,24H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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0.0000140n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111552
PNG
(CHEMBL297558 | N-(4-Carboxy-4-{4-[2-(6,8-diamino-n...)
Show SMILES Nc1cc(N)c2cc(CCc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C32H32N4O6/c33-23-17-22-14-11-20(16-26(22)27(34)18-23)8-7-19-9-12-21(13-10-19)29(37)36-28(32(41)42)6-3-15-35-30(38)24-4-1-2-5-25(24)31(39)40/h1-2,4-5,9-14,16-18,28H,3,6-8,15,33-34H2,(H,35,38)(H,36,37)(H,39,40)(H,41,42)
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0.000210n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111550
PNG
(CHEMBL296545 | N-(4-Carboxy-4-{4-[(6,8-diamino-qui...)
Show SMILES Nc1cc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C29H29N7O6/c30-17-12-22(31)25-24(13-17)34-15-19(35-25)14-33-18-9-7-16(8-10-18)26(37)36-23(29(41)42)6-3-11-32-27(38)20-4-1-2-5-21(20)28(39)40/h1-2,4-5,7-10,12-13,15,23,33H,3,6,11,14,30-31H2,(H,32,38)(H,36,37)(H,39,40)(H,41,42)
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0.000330n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
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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0.000340n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human DHFR by spectrophotometric analysis


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059955
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(=O)NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H4,23,24,26,27)
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0.000350n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111549
PNG
(CHEMBL47689 | N-(4-Carboxy-4-{4-[2-(6,8-diamino-qu...)
Show SMILES Nc1cc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C30H30N6O6/c31-19-14-23(32)26-25(15-19)34-16-20(35-26)12-9-17-7-10-18(11-8-17)27(37)36-24(30(41)42)6-3-13-33-28(38)21-4-1-2-5-22(21)29(39)40/h1-2,4-5,7-8,10-11,14-16,24H,3,6,9,12-13,31-32H2,(H,33,38)(H,36,37)(H,39,40)(H,41,42)
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0.000350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059948
PNG
(4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitr...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
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0.000400n/an/an/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against rat liver Dihydrofolate reductase


J Med Chem 40: 3040-8 (1997)


Article DOI: 10.1021/jm970055k
BindingDB Entry DOI: 10.7270/Q2C53JZ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111548
PNG
(CHEMBL47919 | N-(4-Carboxy-4-{4-[1-(6,8-diamino-qu...)
Show SMILES Nc1cc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2c1
Show InChI InChI=1S/C33H32N6O6/c1-2-6-21(15-23-18-37-28-17-22(34)16-26(35)29(28)38-23)19-10-12-20(13-11-19)30(40)39-27(33(44)45)9-5-14-36-31(41)24-7-3-4-8-25(24)32(42)43/h1,3-4,7-8,10-13,16-18,21,27H,5-6,9,14-15,34-35H2,(H,36,41)(H,39,40)(H,42,43)(H,44,45)
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0.000600n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50111551
PNG
(CHEMBL295859 | N-(4-Carboxy-4-{4-[1-(6,8-diamino-q...)
Show SMILES CCC(Cc1cnc2cc(N)cc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNC(=O)c1ccccc1C(O)=O)C(O)=O
Show InChI InChI=1S/C32H34N6O6/c1-2-18(14-22-17-36-27-16-21(33)15-25(34)28(27)37-22)19-9-11-20(12-10-19)29(39)38-26(32(43)44)8-5-13-35-30(40)23-6-3-4-7-24(23)31(41)42/h3-4,6-7,9-12,15-18,26H,2,5,8,13-14,33-34H2,1H3,(H,35,40)(H,38,39)(H,41,42)(H,43,44)
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0.000620n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant Dihydrofolate reductase


J Med Chem 45: 1690-6 (2002)


Article DOI: 10.1021/jm010518t
BindingDB Entry DOI: 10.7270/Q2V987CB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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0.000890n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
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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0.00120n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Wild-type human DHFR


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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0.00180n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448761
PNG
(CHEMBL3128021 | US8835445, 22)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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0.00200n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50448761
PNG
(CHEMBL3128021 | US8835445, 22)
Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
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0.00200n/an/an/an/an/an/an/an/a



Trius Therapeutics, Inc.

US Patent


Assay Description
Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...


US Patent US8835445 (2014)


BindingDB Entry DOI: 10.7270/Q2DB80J0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023681
PNG
(2-{4-[(2,4-Diamino-5,7-dimethyl-pyrido[2,3-d]pyrim...)
Show SMILES Cc1nc2nc(N)nc(N)c2c(C)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-10-14(11(2)26-19-17(10)18(23)28-22(24)29-19)9-25-13-5-3-12(4-6-13)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,15,25H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,26,28,29)
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0.00201n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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0.00210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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0.00230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme from mouse


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50025009
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1-methyl-ethyl...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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0.00240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028641
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1,1-dimethyl-e...)
Show SMILES CC(C)(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-22(2,9-13-10-25-18-16(26-13)17(23)28-21(24)29-18)12-5-3-11(4-6-12)19(32)27-14(20(33)34)7-8-15(30)31/h3-6,10,14H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028533
PNG
(4-Carbamoyl-2-{4-[(2,4-diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(N)=O)C(O)=O
Show InChI InChI=1S/C20H23N9O4/c1-29(9-11-8-24-17-15(25-11)16(22)27-20(23)28-17)12-4-2-10(3-5-12)18(31)26-13(19(32)33)6-7-14(21)30/h2-5,8,13H,6-7,9H2,1H3,(H2,21,30)(H,26,31)(H,32,33)(H4,22,23,24,27,28)
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0.00270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028539
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C21H25N9O4/c1-24-15(31)8-7-14(20(33)34)27-19(32)11-3-5-13(6-4-11)30(2)10-12-9-25-18-16(26-12)17(22)28-21(23)29-18/h3-6,9,14H,7-8,10H2,1-2H3,(H,24,31)(H,27,32)(H,33,34)(H4,22,23,25,28,29)
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0.00270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50004544
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
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0.00280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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0.00280n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028542
PNG
(CHEMBL293546 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(37)30-14(22(38)39)6-7-16(34)29-15(23(40)41)8-17(35)36/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H4,25,26,27,31,32)/t14?,15-/m0/s1
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0.00280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028536
PNG
(4-(Carboxymethyl-carbamoyl)-2-{4-[(2,4-diamino-pte...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N9O6/c1-31(10-12-8-26-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(35)28-14(21(36)37)6-7-15(32)25-9-16(33)34/h2-5,8,14H,6-7,9-10H2,1H3,(H,25,32)(H,28,35)(H,33,34)(H,36,37)(H4,23,24,26,29,30)
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0.00290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028605
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-propyl-ami...)
Show SMILES CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h3-6,10,15H,2,7-9,11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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0.00300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
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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0.00320n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of dihydrofolate reductase enzyme


J Med Chem 25: 1227-30 (1983)


Article DOI: 10.1021/jm00352a026
BindingDB Entry DOI: 10.7270/Q2WW7J72
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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0.00340n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028541
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C25H33N9O4/c1-3-4-5-12-28-19(35)11-10-18(24(37)38)31-23(36)15-6-8-17(9-7-15)34(2)14-16-13-29-22-20(30-16)21(26)32-25(27)33-22/h6-9,13,18H,3-5,10-12,14H2,1-2H3,(H,28,35)(H,31,36)(H,37,38)(H4,26,27,29,32,33)
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0.00350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028531
PNG
(4-Benzylcarbamoyl-2-{4-[(2,4-diamino-pteridin-6-yl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H29N9O4/c1-36(15-18-14-31-24-22(32-18)23(28)34-27(29)35-24)19-9-7-17(8-10-19)25(38)33-20(26(39)40)11-12-21(37)30-13-16-5-3-2-4-6-16/h2-10,14,20H,11-13,15H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H4,28,29,31,34,35)
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0.00360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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0.00360n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


Article DOI: 10.1021/jm00067a020
BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043393
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C24H23N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h1-6,9,11,18,27H,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)
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0.00365n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


Article DOI: 10.1021/jm00078a004
BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028538
PNG
(CHEMBL293147 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)/t15-,16?/m0/s1
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0.00370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028540
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(C)C(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C22H27N9O4/c1-30(2)16(32)9-8-15(21(34)35)27-20(33)12-4-6-14(7-5-12)31(3)11-13-10-25-19-17(26-13)18(23)28-22(24)29-19/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,33)(H,34,35)(H4,23,24,25,28,29)
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0.00390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


Article DOI: 10.1021/jm00344a018
BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023680
PNG
(2-{4-[(2,4-Diamino-7-phenyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C26H25N7O5/c27-22-18-12-16(21(14-4-2-1-3-5-14)31-23(18)33-26(28)32-22)13-29-17-8-6-15(7-9-17)24(36)30-19(25(37)38)10-11-20(34)35/h1-9,12,19,29H,10-11,13H2,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,31,32,33)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023684
PNG
(2-{4-[(2,4-Diamino-7-methyl-5-phenyl-pyrido[2,3-d]...)
Show SMILES Cc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H27N7O5/c1-14-18(21(15-5-3-2-4-6-15)22-23(28)33-27(29)34-24(22)31-14)13-30-17-9-7-16(8-10-17)25(37)32-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H4,28,29,31,33,34)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(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
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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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


Article DOI: 10.1021/jm00378a025
BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023682
PNG
(2-{4-[(2,4-Diamino-5-methyl-7-phenyl-pyrido[2,3-d]...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2nc(N)nc(N)c12)-c1ccccc1
Show InChI InChI=1S/C27H27N7O5/c1-14-18(22(15-5-3-2-4-6-15)32-24-21(14)23(28)33-27(29)34-24)13-30-17-9-7-16(8-10-17)25(37)31-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,28,29,32,33,34)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50026389
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCNC(N)=O)C(O)=O
Show InChI InChI=1S/C20H24N10O4/c1-30(9-11-8-25-16-14(26-11)15(21)28-19(22)29-16)12-4-2-10(3-5-12)17(31)27-13(18(32)33)6-7-24-20(23)34/h2-5,8,13H,6-7,9H2,1H3,(H,27,31)(H,32,33)(H3,23,24,34)(H4,21,22,25,28,29)
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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice


J Med Chem 28: 1016-25 (1985)


Article DOI: 10.1021/jm00146a008
BindingDB Entry DOI: 10.7270/Q2BP01TS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023683
PNG
(2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1nc2nc(N)nc(N)c2cc1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10-12(8-14-17(22)27-21(23)28-18(14)25-10)9-24-13-4-2-11(3-5-13)19(31)26-15(20(32)33)6-7-16(29)30/h2-5,8,15,24H,6-7,9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


Article DOI: 10.1021/jm00401a023
BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
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