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Compile Data Set for Download or QSAR

Found 209 hits of ic50 for UniProtKB: P00381   
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


(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


(Lactobacillus casei)
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 1.5n/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 mammalians.(high potency)


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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50051910
PNG
((R)-4-Amino-5-(4-{[(2,4-diamino-pyrido[2,3-d]pyrim...)
Show SMILES CN(Cc1ccc(cc1)C(=O)NC(=O)[C@H](N)CCC(O)=O)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H24N8O4/c1-29(13-8-14-17(23)26-21(24)27-18(14)25-9-13)10-11-2-4-12(5-3-11)19(32)28-20(33)15(22)6-7-16(30)31/h2-5,8-9,15H,6-7,10,22H2,1H3,(H,30,31)(H,28,32,33)(H4,23,24,25,26,27)/t15-/m1/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
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


(Lactobacillus casei)
BDBM50041672
PNG
(2-{4-[3-(2,4-Diamino-6,7-dihydro-5H-cyclopentapyri...)
Show SMILES Nc1nc2CCC(CCCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c2c(N)n1
Show InChI InChI=1S/C22H27N5O5/c23-19-18-13(8-9-15(18)26-22(24)27-19)3-1-2-12-4-6-14(7-5-12)20(30)25-16(21(31)32)10-11-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)
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n/an/a 2.5n/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
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


(Lactobacillus casei)
BDBM50404995
PNG
(CHEMBL18925)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3F)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H19FN8O5/c20-10-5-8(17(31)26-12(18(32)33)3-4-13(29)30)1-2-11(10)23-6-9-7-24-16-14(25-9)15(21)27-19(22)28-16/h1-2,5,7,12,23H,3-4,6H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)
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n/an/a 3.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Lactobacillus casei


J Med Chem 26: 1193-6 (1983)


Article DOI: 10.1021/jm00362a019
BindingDB Entry DOI: 10.7270/Q2BR8TBR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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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n/an/a 3.80n/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 (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50028369
PNG
(2-[4-(2,4-Diamino-pteridin-6-ylmethoxy)-benzoylami...)
Show SMILES Nc1nc(N)c2nc(COc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H19N7O6/c20-15-14-16(26-19(21)25-15)22-7-10(23-14)8-32-11-3-1-9(2-4-11)17(29)24-12(18(30)31)5-6-13(27)28/h1-4,7,12H,5-6,8H2,(H,24,29)(H,27,28)(H,30,31)(H4,20,21,22,25,26)
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit L. casei derived Dihydrofolate reductase activity by 50%


J Med Chem 24: 1068-73 (1981)


Article DOI: 10.1021/jm00141a010
BindingDB Entry DOI: 10.7270/Q2RJ4HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit L. casei derived Dihydrofolate reductase activity by 50%


J Med Chem 24: 1068-73 (1981)


Article DOI: 10.1021/jm00141a010
BindingDB Entry DOI: 10.7270/Q2RJ4HHD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50028368
PNG
(2-[4-(2,4-Diamino-pteridin-6-ylmethylsulfanyl)-ben...)
Show SMILES Nc1nc(N)c2nc(CSc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H19N7O5S/c20-15-14-16(26-19(21)25-15)22-7-10(23-14)8-32-11-3-1-9(2-4-11)17(29)24-12(18(30)31)5-6-13(27)28/h1-4,7,12H,5-6,8H2,(H,24,29)(H,27,28)(H,30,31)(H4,20,21,22,25,26)
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit L. casei derived Dihydrofolate reductase activity by 50%


J Med Chem 24: 1068-73 (1981)


Article DOI: 10.1021/jm00141a010
BindingDB Entry DOI: 10.7270/Q2RJ4HHD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50404996
PNG
(CHEMBL19227)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c(F)c3)cnc2n1
Show InChI InChI=1S/C19H19FN8O5/c20-11-5-8(1-2-10(11)17(31)26-12(18(32)33)3-4-13(29)30)23-6-9-7-24-16-14(25-9)15(21)27-19(22)28-16/h1-2,5,7,12,23H,3-4,6H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Lactobacillus casei


J Med Chem 26: 1193-6 (1983)


Article DOI: 10.1021/jm00362a019
BindingDB Entry DOI: 10.7270/Q2BR8TBR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
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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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Lactobacillus casei


J Med Chem 26: 1193-6 (1983)


Article DOI: 10.1021/jm00362a019
BindingDB Entry DOI: 10.7270/Q2BR8TBR
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 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


(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)
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



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR


J Med Chem 50: 3283-9 (2007)


Article DOI: 10.1021/jm0701977
BindingDB Entry DOI: 10.7270/Q2TH8MCN
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 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)
BDBM50134784
PNG
(CHEMBL526243 | TCMDC-137820)
Show SMILES Nc1nc(N)c2c3ccn(Cc4ccc(cc4)C#N)c3ccc2n1
Show InChI InChI=1S/C18H14N6/c19-9-11-1-3-12(4-2-11)10-24-8-7-13-15(24)6-5-14-16(13)17(20)23-18(21)22-14/h1-8H,10H2,(H4,20,21,22,23)
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n/an/a 6.40n/an/an/an/an/an/a



Oregon Health& Science University

Curated by ChEMBL


Assay Description
Inhibition of DHFR in Lactobacillus casei using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition by spectrofluoromet...


Medchemcomm 6: 510-520 (2015)


Article DOI: 10.1039/c4md00485j
BindingDB Entry DOI: 10.7270/Q2QN68NS
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 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


Article DOI: 10.1021/jm00157a600
BindingDB Entry DOI: 10.7270/Q2BG2PK6
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 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition against dihydrofolate reductase of L. casei


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


(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 8.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


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


(Lactobacillus casei)
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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n/an/a 9n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
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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n/an/a 9n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
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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n/an/a 9n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 2)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 9.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Lactobacillus casei dihydrofolate reductase in vitro was determined


J Med Chem 23: 899-903 (1980)


Article DOI: 10.1021/jm00182a017
BindingDB Entry DOI: 10.7270/Q29Z9639
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 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


Article DOI: 10.1021/jm00159a039
BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
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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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme


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 (docked)
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 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469


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)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50051922
PNG
((R)-4-Amino-5-{4-[(2,4-diamino-pyrido[2,3-d]pyrimi...)
Show SMILES N[C@H](CCC(O)=O)C(=O)NC(=O)c1ccc(CNc2cnc3nc(N)nc(N)c3c2)cc1
Show InChI InChI=1S/C20H22N8O4/c21-14(5-6-15(29)30)19(32)28-18(31)11-3-1-10(2-4-11)8-24-12-7-13-16(22)26-20(23)27-17(13)25-9-12/h1-4,7,9,14,24H,5-6,8,21H2,(H,29,30)(H,28,31,32)(H4,22,23,25,26,27)/t14-/m1/s1
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n/an/a 10n/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
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 11n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase


J Med Chem 43: 3125-33 (2000)


Article DOI: 10.1021/jm000130i
BindingDB Entry DOI: 10.7270/Q2W096N3
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 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme


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


(Lactobacillus casei)
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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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme


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 (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405401
PNG
(CHEMBL2051990)
Show SMILES CC[C@@H](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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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469


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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50405401
PNG
(CHEMBL2051990)
Show SMILES CC[C@@H](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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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469


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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50028370
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-isopropyl-...)
Show SMILES CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N8O5/c1-11(2)30(10-13-9-25-19-17(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/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit L. casei derived Dihydrofolate reductase activity by 50%


J Med Chem 24: 1068-73 (1981)


Article DOI: 10.1021/jm00141a010
BindingDB Entry DOI: 10.7270/Q2RJ4HHD
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 15n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50051915
PNG
(CHEMBL32708 | N*6*-(2,5-Dimethoxy-benzyl)-pyrido[2...)
Show SMILES COc1ccc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C16H18N6O2/c1-23-11-3-4-13(24-2)9(5-11)7-19-10-6-12-14(17)21-16(18)22-15(12)20-8-10/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)
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n/an/a 15n/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
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 15n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 5)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
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 16n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


Article DOI: 10.1021/jm00396a022
BindingDB Entry DOI: 10.7270/Q2GX4C44
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 16n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 6)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
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 16n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus casei


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


(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 16n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 6)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016789
PNG
(CHEMBL3273846)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H24N8O5/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/h2-5,13H,6-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,21,22,23,26,27)/t13-/m0/s1
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n/an/a 20n/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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](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)/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50066497
PNG
(CHEMBL114354 | N*6*-Methyl-N*6*-(5,6,7,8-tetrahydr...)
Show SMILES CN(Cc1cccc2CCCCc12)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C20H23N5/c1-25(12-14-7-4-6-13-5-2-3-8-16(13)14)15-9-10-18-17(11-15)19(21)24-20(22)23-18/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H4,21,22,23,24)
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n/an/a 21n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei (lcDHFR)


J Med Chem 41: 3426-34 (1998)


Article DOI: 10.1021/jm980081y
BindingDB Entry DOI: 10.7270/Q27H1HQZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](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)/t13-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 5)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 22n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated as inhibitor of Lactobacillus casei Dihydrofolate reductase


J Med Chem 46: 591-600 (2003)


Article DOI: 10.1021/jm0203534
BindingDB Entry DOI: 10.7270/Q2JQ11RG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50041673
PNG
(2-{4-[2-(2,4-Diamino-6,7-dihydro-5H-cyclopentapyri...)
Show SMILES Nc1nc2CCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c2c(N)n1
Show InChI InChI=1S/C21H25N5O5/c22-18-17-12(7-8-14(17)25-21(23)26-18)4-1-11-2-5-13(6-3-11)19(29)24-15(20(30)31)9-10-16(27)28/h2-3,5-6,12,15H,1,4,7-10H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)
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n/an/a 22n/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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50016461
PNG
((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](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)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)


J Med Chem 31: 181-5 (1988)


Article DOI: 10.1021/jm00396a029
BindingDB Entry DOI: 10.7270/Q2WS8S79
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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