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14 molecules are shown

Wt: 467.4
BDBM50004544
Wt: 479.4
BDBM50008291
Wt: 439.4
BDBM50010932
Wt: 467.4
BDBM50016460
Purchase
Wt: 439.4
BDBM50016461
Wt: 440.4
BDBM50022388
Wt: 478.4
BDBM50028603
Wt: 552.6
BDBM50028604
Wt: 346.3
BDBM50326674
Wt: 347.3
BDBM50326675
Wt: 493.5
BDBM50326678
Wt: 494.5
BDBM50326679
Wt: 507.5
BDBM50326680
Wt: 454.4
BDBM18050
Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 336 hits for monomerid = 50004544,50008291,50010932,50016460,50016461,50022388,50028603,50028604,50326674,50326675,50326678,50326679,50326680,18050   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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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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


(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


(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))
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))
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


(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))
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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0.00430n/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
3D
3D Structure (crystal)
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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0.00482n/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
3D
3D Structure (crystal)
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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0.00560n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand


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
3D
3D Structure (crystal)
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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0.00600n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


Article DOI: 10.1021/jm00080a017
BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.00600n/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
3D
3D Structure (crystal)
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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0.00600n/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
3D
3D Structure (crystal)
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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0.00600n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.


J Med Chem 33: 673-7 (1990)


Article DOI: 10.1021/jm00164a033
BindingDB Entry DOI: 10.7270/Q2T43S3F
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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0.00800n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


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


(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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0.0210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


Article DOI: 10.1021/jm00381a008
BindingDB Entry DOI: 10.7270/Q2J966Z0
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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0.0380n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase


Bioorg Med Chem Lett 9: 1463-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00213-9
BindingDB Entry DOI: 10.7270/Q2BZ657V
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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0.110n/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
3D
3D Structure (crystal)
Thymidylate synthase (TS)


(Leishmania major)
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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0.129n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Leishmania major


J Med Chem 30: 1218-24 (1987)

Checked by Author
Article DOI: 10.1021/jm00390a017
BindingDB Entry DOI: 10.7270/Q21V5FJ0
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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0.179n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase in humans


Bioorg Med Chem Lett 9: 1463-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00213-9
BindingDB Entry DOI: 10.7270/Q2BZ657V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028603
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...)
Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O5/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/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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0.5n/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


(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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1n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
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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1n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50326674
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H14N8O2S/c14-11-10-12(21-13(15)20-11)18-6-8(19-10)5-17-7-1-3-9(4-2-7)24(16,22)23/h1-4,6,17H,5H2,(H2,16,22,23)(H4,14,15,18,20,21)
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2.10n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


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
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50326678
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)-N-(4-sul...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
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2.5n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


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
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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3.40n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate by fluorescence spectrophotometric ana...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
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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3.60n/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
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50326680
PNG
(4-((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
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3.70n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


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
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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4.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity against Dihydrofolate reductase of L1210 cells


J Med Chem 29: 1056-61 (1986)


Article DOI: 10.1021/jm00156a026
BindingDB Entry DOI: 10.7270/Q2P55MHM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50326674
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H14N8O2S/c14-11-10-12(21-13(15)20-11)18-6-8(19-10)5-17-7-1-3-9(4-2-7)24(16,22)23/h1-4,6,17H,5H2,(H2,16,22,23)(H4,14,15,18,20,21)
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4.5n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


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
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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4.80n/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))
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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4.80n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of dihydrofolate reductase (DHFR) in L1210 cells


J Med Chem 35: 3002-6 (1992)


Article DOI: 10.1021/jm00094a011
BindingDB Entry DOI: 10.7270/Q2MP527Z
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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5.20n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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5.30n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against Dihydrofolate reductase derived from L1210 cells.


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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5.5n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 cells


J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect on dihydrofolate reductase (DHFR) from L1210 cells at Inhibitory constant (n=3)


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


(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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5.80n/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
3D
3D Structure (crystal)
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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5.80n/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
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028604
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-octyl-amin...)
Show SMILES CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H36N8O5/c1-2-3-4-5-6-7-14-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-10-8-17(9-11-19)25(38)32-20(26(39)40)12-13-21(36)37/h8-11,15,20H,2-7,12-14,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)
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18n/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
Pteridine reductase 1


(Leishmania major)
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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39n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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100n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of dihydrofolate reductase (DHFR) in L1210 cells


J Med Chem 35: 3002-6 (1992)


Article DOI: 10.1021/jm00094a011
BindingDB Entry DOI: 10.7270/Q2MP527Z
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
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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180n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


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)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50326680
PNG
(4-((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
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260n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


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
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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330n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 9.5


J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50326675
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
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350n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


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
Thymidylate synthase


(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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600n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of human TS 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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50326678
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)-N-(4-sul...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
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920n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


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
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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990n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand


J Med Chem 33: 212-5 (1990)


Article DOI: 10.1021/jm00163a035
BindingDB Entry DOI: 10.7270/Q2FX78FR
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Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50326675
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
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>1.00E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


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
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