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Compile Data Set for Download or QSAR

Found 210 hits of ic50 for drug = Abitrexate   
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


(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 0.600n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase (DHFR) isolated from CCRF-CEM human leukemia cells in experiment 2


J Med Chem 39: 56-65 (1996)


Article DOI: 10.1021/jm950515e
BindingDB Entry DOI: 10.7270/Q2Q81DR3
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 0.700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against CCRF-CEM leukemic cell DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
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 0.720n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase (DHFR) isolated from CCRF-CEM human leukemia cells in experiment 1


J Med Chem 39: 56-65 (1996)


Article DOI: 10.1021/jm950515e
BindingDB Entry DOI: 10.7270/Q2Q81DR3
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 0.820n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory concentration against dihydrofolate reductase (DHFR) enzyme isolated from CCRF-CEM human leukemia cells.


J Med Chem 39: 2536-40 (1996)


Article DOI: 10.1021/jm960046w
BindingDB Entry DOI: 10.7270/Q2000158
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Pneumocystis carinii


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
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 1n/an/an/an/an/an/a



deCODE Chemistry Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 51: 449-69 (2008)


Article DOI: 10.1021/jm061475p
BindingDB Entry DOI: 10.7270/Q27S7NJD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of P. carinii dihydrofolate reductase


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition against Dihydrofolate reductase in Pneumocystis carinii


J Med Chem 40: 1173-7 (1997)


Article DOI: 10.1021/jm960717q
BindingDB Entry DOI: 10.7270/Q2QR4W74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 1n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase


J Med Chem 38: 2158-65 (1995)


Article DOI: 10.1021/jm00012a016
BindingDB Entry DOI: 10.7270/Q2DB80V1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(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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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on the thymidylate synthase (TS) of Lactobacillus casei


J Med Chem 29: 1080-7 (1986)


Article DOI: 10.1021/jm00156a029
BindingDB Entry DOI: 10.7270/Q2416XMQ
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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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition against dihydrofolate reductase of S. faecium


J Med Chem 26: 605-7 (1983)


Article DOI: 10.1021/jm00358a030
BindingDB Entry DOI: 10.7270/Q23X85NG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 1.30n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was determined against dihydrofolate reductase in Pneumocystis carinii at 37 cetigrade.


J Med Chem 38: 4739-59 (1996)


Article DOI: 10.1021/jm00024a001
BindingDB Entry DOI: 10.7270/Q26D5S01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 1.30n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of dihydrofolate reductase in Bovine liver


J Med Chem 37: 1616-24 (1994)


Article DOI: 10.1021/jm00037a012
BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 1.30n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 microM dihydrofolic acid as substrate


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
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 1.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)


Article DOI: 10.1021/jm950786p
BindingDB Entry DOI: 10.7270/Q2PK0F8N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
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 1.40n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 microM dihydrofolic acid as substrate


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))
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 1.40n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase (DHFR) isolated from CCRF-CEM human leukemia cells in experiment 2


J Med Chem 39: 56-65 (1996)


Article DOI: 10.1021/jm950515e
BindingDB Entry DOI: 10.7270/Q2Q81DR3
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 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry


J Med Chem 22: 741-3 (1979)


Article DOI: 10.1021/jm00192a024
BindingDB Entry DOI: 10.7270/Q2XG9SMT
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 1.60n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human DHFR using 45 uM DHF as substrate by spectrophotometry


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


Article DOI: 10.1021/acsmedchemlett.5b00367
BindingDB Entry DOI: 10.7270/Q25H7J3Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on the dihydrofolate reductase (DHFR) of Lactobacillus casei.


J Med Chem 29: 1080-7 (1986)


Article DOI: 10.1021/jm00156a029
BindingDB Entry DOI: 10.7270/Q2416XMQ
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 1.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
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
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)


Article DOI: 10.1021/jm00145a012
BindingDB Entry DOI: 10.7270/Q2CN74HM
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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n/an/a 2n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Ability to inhibit recombinant human dihydrofolate reductase.


J Med Chem 43: 3852-61 (2000)


Article DOI: 10.1021/jm0009639
BindingDB Entry DOI: 10.7270/Q2N87BGB
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 2.10n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(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/a 2.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against recombinant ec dihydrofolate reductase(in 50 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)


Article DOI: 10.1021/jm950786p
BindingDB Entry DOI: 10.7270/Q2PK0F8N
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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n/an/a 2.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against recombinant sf dihydrofolate reductase(in 50 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)


Article DOI: 10.1021/jm950786p
BindingDB Entry DOI: 10.7270/Q2PK0F8N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 2.5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against rat liver dihydrofolate reductase (in 90 microM dihydrofolic acid)


J Med Chem 39: 1438-46 (1996)


Article DOI: 10.1021/jm950786p
BindingDB Entry DOI: 10.7270/Q2PK0F8N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 2.5n/an/an/an/an/an/a



University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 microM dihydrofolic acid as substrate


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
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 2.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium


J Med Chem 29: 1754-60 (1986)


Article DOI: 10.1021/jm00159a032
BindingDB Entry DOI: 10.7270/Q2K074VD
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 2.70n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
In vitro inhibition of human dihydrofolate reductase (DHFR)


J Med Chem 35: 1578-88 (1992)


Article DOI: 10.1021/jm00087a012
BindingDB Entry DOI: 10.7270/Q2028S6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in rat liver


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


Article DOI: 10.1021/jm00220a019
BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase


J Med Chem 22: 869-74 (1979)


Article DOI: 10.1021/jm00193a022
BindingDB Entry DOI: 10.7270/Q22B90KQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase of rat liver


J Med Chem 41: 1409-16 (1998)


Article DOI: 10.1021/jm9705420
BindingDB Entry DOI: 10.7270/Q2513XB9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition against Dihydrofolate reductase in rat liver


J Med Chem 40: 1173-7 (1997)


Article DOI: 10.1021/jm960717q
BindingDB Entry DOI: 10.7270/Q2QR4W74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a 3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat liver Dihydrofolate reductase


J Med Chem 38: 2158-65 (1995)


Article DOI: 10.1021/jm00012a016
BindingDB Entry DOI: 10.7270/Q2DB80V1
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
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)


Article DOI: 10.1021/jm00371a009
BindingDB Entry DOI: 10.7270/Q29G5KSG
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
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 3.40n/an/an/an/an/an/a



National University of Singapore



Assay Description
Inhibition activity using bovine dihydrofolate reductase (DHFR).


Chem Biol Drug Des 74: 322-6 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00860.x
BindingDB Entry DOI: 10.7270/Q24F1P74
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
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 3.40n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible spectrophotometry


Bioorg Med Chem 18: 737-43 (2010)


Article DOI: 10.1016/j.bmc.2009.11.065
BindingDB Entry DOI: 10.7270/Q28C9X7M
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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n/an/a 3.80n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


Article DOI: 10.1021/jm00397a031
BindingDB Entry DOI: 10.7270/Q2DF6SD0
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 3.90n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


J Med Chem 34: 222-7 (1991)


Article DOI: 10.1021/jm00105a035
BindingDB Entry DOI: 10.7270/Q2XD10N1
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 4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in recombinant human


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
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 4.60n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
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 4.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM


J Med Chem 28: 209-15 (1985)


Article DOI: 10.1021/jm00380a011
BindingDB Entry DOI: 10.7270/Q20C4TS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 5n/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium avium)
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 5.10n/an/an/an/a7.030



Oklahoma State University at Stillwater



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


Antimicrob Agents Chemother 48: 4643-9 (2004)


Article DOI: 10.1128/AAC.48.12.4643-4649.2004
BindingDB Entry DOI: 10.7270/Q2JQ0Z9F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(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/a 6n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase


J Med Chem 45: 5173-81 (2002)


Article DOI: 10.1021/jm0202369
BindingDB Entry DOI: 10.7270/Q2805398
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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n/an/a 6n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for DHFR in Lactobacillus casei


J Med Chem 37: 1169-76 (1994)


Article DOI: 10.1021/jm00034a015
BindingDB Entry DOI: 10.7270/Q2K64H4G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 6n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).


J Med Chem 38: 3798-805 (1995)


Article DOI: 10.1021/jm00019a009
BindingDB Entry DOI: 10.7270/Q2FQ9VN5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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