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PubMed code 8201595

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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
Thymidylate synthase


(Lactobacillus casei)		BDBM50028122
PNG
(2-Amino-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one ...)
Show SMILES Nc1nc2[nH]ccc2c(=O)[nH]1
Show InChI InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
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 550n/an/an/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against TS

J Med Chem 37: 1616-24 (1994)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50028122
PNG
(2-Amino-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one ...)
Show SMILES Nc1nc2[nH]ccc2c(=O)[nH]1
Show InChI InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
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 560n/an/an/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against dihydrofolate reductase

J Med Chem 37: 1616-24 (1994)


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 |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.30n/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)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50041670
PNG
(2-{4-[2-(2-Amino-4-hydroxy-6,7-dihydro-5H-cyclopen...)
Show SMILES Nc1nc2CCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H24N4O6/c22-21-24-14-8-7-12(17(14)19(29)25-21)4-1-11-2-5-13(6-3-11)18(28)23-15(20(30)31)9-10-16(26)27/h2-3,5-6,12,15H,1,4,7-10H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)
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n/an/a 2.10n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of dihydrofolate reductase in P388 cells

J Med Chem 37: 1616-24 (1994)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair
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)


BindingDB Entry DOI: 10.7270/Q21G0MWV
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)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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 |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of dihydrofolate reductase in P388 cells

J Med Chem 37: 1616-24 (1994)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		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 7.10n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of dihydrofolate reductase in P388 cells

J Med Chem 37: 1616-24 (1994)


BindingDB Entry DOI: 10.7270/Q21G0MWV
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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n/an/a 11n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of dihydrofolate reductase in P388 cells

J Med Chem 37: 1616-24 (1994)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair
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)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50041671
PNG
(2-{4-[3-(2-Amino-4-hydroxy-6,7-dihydro-5H-cyclopen...)
Show SMILES Nc1nc2CCC(CCCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H26N4O6/c23-22-25-15-9-8-13(18(15)20(30)26-22)3-1-2-12-4-6-14(7-5-12)19(29)24-16(21(31)32)10-11-17(27)28/h4-7,13,16H,1-3,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)
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n/an/a 60n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of dihydrofolate reductase in P388 cells

J Med Chem 37: 1616-24 (1994)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		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 72n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of dihydrofolate reductase in P388 cells

J Med Chem 37: 1616-24 (1994)


BindingDB Entry DOI: 10.7270/Q21G0MWV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%