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Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'kohler' and Initial = 'w'   
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))		BDBM50288820
PNG
((S)-2-{(S)-4-[4-(2,4-Diamino-pyrimidin-5-yl)-butyl...)
Show SMILES Nc1ncc(CCCCc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)n1
Show InChI InChI=1S/C20H25N5O5/c21-17-14(11-23-20(22)25-17)4-2-1-3-12-5-7-13(8-6-12)18(28)24-15(19(29)30)9-10-16(26)27/h5-8,11,15H,1-4,9-10H2,(H,24,28)(H,26,27)(H,29,30)(H4,21,22,23,25)
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 0.00500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Recombinant human dihydrofolate reductase (DHFR)

Bioorg Med Chem Lett 6: 473-476 (1996)


Article DOI: 10.1016/0960-894X(96)00053-4
BindingDB Entry DOI: 10.7270/Q2GQ6XQ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50288821
PNG
((S)-2-{(S)-4-[3-(2,4-Diamino-pyrimidin-5-yl)-propy...)
Show SMILES Nc1ncc(CCCc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)n1
Show InChI InChI=1S/C19H23N5O5/c20-16-13(10-22-19(21)24-16)3-1-2-11-4-6-12(7-5-11)17(27)23-14(18(28)29)8-9-15(25)26/h4-7,10,14H,1-3,8-9H2,(H,23,27)(H,25,26)(H,28,29)(H4,20,21,22,24)
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 0.120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Recombinant human dihydrofolate reductase (DHFR)

Bioorg Med Chem Lett 6: 473-476 (1996)


Article DOI: 10.1016/0960-894X(96)00053-4
BindingDB Entry DOI: 10.7270/Q2GQ6XQ2
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50020107
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)/t13-/m0/s1
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 300n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from mouse

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50020107
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)/t13-/m0/s1
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 300n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from human

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50020101
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCOP(O)(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C18H21N8O7P/c19-14-13-15(26-18(20)25-14)22-8-11(23-13)7-21-10-3-1-9(2-4-10)16(27)24-12(17(28)29)5-6-33-34(30,31)32/h1-4,8,12,21H,5-7H2,(H,24,27)(H,28,29)(H2,30,31,32)(H4,19,20,22,25,26)
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 1.90E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from human

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50020102
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)/t14-/m0/s1
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 4.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from human

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50020102
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)/t14-/m0/s1
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 4.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from rat

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50288821
PNG
((S)-2-{(S)-4-[3-(2,4-Diamino-pyrimidin-5-yl)-propy...)
Show SMILES Nc1ncc(CCCc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)n1
Show InChI InChI=1S/C19H23N5O5/c20-16-13(10-22-19(21)24-16)3-1-2-11-4-6-12(7-5-11)17(27)23-14(18(28)29)8-9-15(25)26/h4-7,10,14H,1-3,8-9H2,(H,23,27)(H,25,26)(H,28,29)(H4,20,21,22,24)
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Recombinant human thymidylate synthase (TS)

Bioorg Med Chem Lett 6: 473-476 (1996)


Article DOI: 10.1016/0960-894X(96)00053-4
BindingDB Entry DOI: 10.7270/Q2GQ6XQ2
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50288820
PNG
((S)-2-{(S)-4-[4-(2,4-Diamino-pyrimidin-5-yl)-butyl...)
Show SMILES Nc1ncc(CCCCc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)n1
Show InChI InChI=1S/C20H25N5O5/c21-17-14(11-23-20(22)25-17)4-2-1-3-12-5-7-13(8-6-12)18(28)24-15(19(29)30)9-10-16(26)27/h5-8,11,15H,1-4,9-10H2,(H,24,28)(H,26,27)(H,29,30)(H4,21,22,23,25)
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>5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Recombinant human thymidylate synthase (TS).

Bioorg Med Chem Lett 6: 473-476 (1996)


Article DOI: 10.1016/0960-894X(96)00053-4
BindingDB Entry DOI: 10.7270/Q2GQ6XQ2
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50020108
PNG
(5-Amino-2-{4-[(2-amino-4-hydroxy-pteridin-6-ylmeth...)
Show SMILES NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)/t13-/m0/s1
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 6.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from hog

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50020101
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCOP(O)(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C18H21N8O7P/c19-14-13-15(26-18(20)25-14)22-8-11(23-13)7-21-10-3-1-9(2-4-10)16(27)24-12(17(28)29)5-6-33-34(30,31)32/h1-4,8,12,21H,5-7H2,(H,24,27)(H,28,29)(H2,30,31,32)(H4,19,20,22,25,26)
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 8.40E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from mouse

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50020109
PNG
(2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-pteridi...)
Show SMILES NC(=O)CC[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(O)=O
Show InChI InChI=1S/C19H24N8O5/c20-13(28)6-5-12(18(31)32)25-16(29)9-1-3-10(4-2-9)22-7-11-8-23-15-14(24-11)17(30)27-19(21)26-15/h1-4,11-12,22,24H,5-8H2,(H2,20,28)(H,25,29)(H,31,32)(H4,21,23,26,27,30)/t11?,12-/m0/s1
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 1.00E+4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from hog

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50020102
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)/t14-/m0/s1
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 2.00E+4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from mouse liver

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50023710
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCS(O)(=O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C18H20N8O6S/c19-14-13-15(26-18(20)25-14)22-8-11(23-13)7-21-10-3-1-9(2-4-10)16(27)24-12(17(28)29)5-6-33(30,31)32/h1-4,8,12,21H,5-7H2,(H,24,27)(H,28,29)(H,30,31,32)(H4,19,20,22,25,26)
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 4.50E+4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Folyl-polyglutamate synthase from mouse liver

J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50023709
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C19H23N8O6P/c1-27(9-11-8-22-16-14(23-11)15(20)25-19(21)26-16)12-4-2-10(3-5-12)17(28)24-13(18(29)30)6-7-34(31,32)33/h2-5,8,13H,6-7,9H2,1H3,(H,24,28)(H,29,30)(H2,31,32,33)(H4,20,21,22,25,26)
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 1.85E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Folyl-polyglutamate synthase from mouse liver

J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Homo sapiens (Human))		BDBM50023711
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCS(O)(=O)=O)C(O)=O
Show InChI InChI=1S/C19H22N8O6S/c1-27(9-11-8-22-16-14(23-11)15(20)25-19(21)26-16)12-4-2-10(3-5-12)17(28)24-13(18(29)30)6-7-34(31,32)33/h2-5,8,13H,6-7,9H2,1H3,(H,24,28)(H,29,30)(H,31,32,33)(H4,20,21,22,25,26)
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 1.88E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Folyl-polyglutamate synthase from mouse liver

J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50020099
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCCCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H30N8O5/c1-32(13-15-12-27-21-19(28-15)20(25)30-24(26)31-21)16-10-8-14(9-11-16)22(35)29-17(23(36)37)6-4-2-3-5-7-18(33)34/h8-12,17H,2-7,13H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
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 3.20E+5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase from mouse liver

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023721
PNG
(5-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...)
Show SMILES Nc1nc(N)c2nc(CN(C=O)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)cc3)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H26ClN9O5/c28-17-7-3-15(4-8-17)24(39)31-11-1-2-20(26(41)42)34-25(40)16-5-9-19(10-6-16)37(14-38)13-18-12-32-23-21(33-18)22(29)35-27(30)36-23/h3-10,12,14,20H,1-2,11,13H2,(H,31,39)(H,34,40)(H,41,42)(H4,29,30,32,35,36)
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n/an/a 15n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020099
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCCCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H30N8O5/c1-32(13-15-12-27-21-19(28-15)20(25)30-24(26)31-21)16-10-8-14(9-11-16)22(35)29-17(23(36)37)6-4-2-3-5-7-18(33)34/h8-12,17H,2-7,13H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
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 |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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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
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 |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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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
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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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020100
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCCCCCCCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H38N8O5/c1-36(17-19-16-31-25-23(32-19)24(29)34-28(30)35-25)20-14-12-18(13-15-20)26(39)33-21(27(40)41)10-8-6-4-2-3-5-7-9-11-22(37)38/h12-16,21H,2-11,17H2,1H3,(H,33,39)(H,37,38)(H,40,41)(H4,29,30,31,34,35)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023713
PNG
(5-Benzoylamino-2-{4-[(2,4-diamino-pteridin-6-ylmet...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3)C(O)=O)cnc2n1
Show InChI InChI=1S/C26H27N9O4/c27-21-20-22(35-26(28)34-21)31-14-18(32-20)13-30-17-10-8-16(9-11-17)24(37)33-19(25(38)39)7-4-12-29-23(36)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19,30H,4,7,12-13H2,(H,29,36)(H,33,37)(H,38,39)(H4,27,28,31,34,35)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023718
PNG
(5-Acetylamino-2-{4-[(2,4-diamino-pteridin-6-ylmeth...)
Show SMILES CC(=O)NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C21H25N9O4/c1-11(31)24-8-2-3-15(20(33)34)28-19(32)12-4-6-13(7-5-12)25-9-14-10-26-18-16(27-14)17(22)29-21(23)30-18/h4-7,10,15,25H,2-3,8-9H2,1H3,(H,24,31)(H,28,32)(H,33,34)(H4,22,23,26,29,30)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023722
PNG
(5-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)cc3)C(O)=O)cnc2n1
Show InChI InChI=1S/C26H26ClN9O4/c27-16-7-3-14(4-8-16)23(37)30-11-1-2-19(25(39)40)34-24(38)15-5-9-17(10-6-15)31-12-18-13-32-22-20(33-18)21(28)35-26(29)36-22/h3-10,13,19,31H,1-2,11-12H2,(H,30,37)(H,34,38)(H,39,40)(H4,28,29,32,35,36)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020098
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCCCCCC(O)=O)C(O)=O
Show InChI InChI=1S/C26H34N8O5/c1-34(15-17-14-29-23-21(30-17)22(27)32-26(28)33-23)18-12-10-16(11-13-18)24(37)31-19(25(38)39)8-6-4-2-3-5-7-9-20(35)36/h10-14,19H,2-9,15H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,27,28,29,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023720
PNG
(5-(3-Carboxy-propionylamino)-2-{4-[(2,4-diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C23H27N9O6/c24-19-18-20(32-23(25)31-19)28-11-14(29-18)10-27-13-5-3-12(4-6-13)21(36)30-15(22(37)38)2-1-9-26-16(33)7-8-17(34)35/h3-6,11,15,27H,1-2,7-10H2,(H,26,33)(H,30,36)(H,34,35)(H,37,38)(H4,24,25,28,31,32)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020097
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCCCCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H32N8O5/c1-33(14-16-13-28-22-20(29-16)21(26)31-25(27)32-22)17-11-9-15(10-12-17)23(36)30-18(24(37)38)7-5-3-2-4-6-8-19(34)35/h9-13,18H,2-8,14H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H4,26,27,28,31,32)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023712
PNG
(5-Benzoylamino-2-{4-[(2,4-diamino-pteridin-6-ylmet...)
Show SMILES Nc1nc(N)c2nc(CN(C=O)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O5/c28-22-21-23(35-27(29)34-22)31-13-18(32-21)14-36(15-37)19-10-8-17(9-11-19)25(39)33-20(26(40)41)7-4-12-30-24(38)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15,20H,4,7,12,14H2,(H,30,38)(H,33,39)(H,40,41)(H4,28,29,31,34,35)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020106
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCCCCCCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H36N8O5/c1-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-13-11-17(12-14-19)25(38)32-20(26(39)40)9-7-5-3-2-4-6-8-10-21(36)37/h11-15,20H,2-10,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
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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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023717
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)c(Cl)c3)C(O)=O)cnc2n1
Show InChI InChI=1S/C26H25Cl2N9O4/c27-17-8-5-14(10-18(17)28)23(38)31-9-1-2-19(25(40)41)35-24(39)13-3-6-15(7-4-13)32-11-16-12-33-22-20(34-16)21(29)36-26(30)37-22/h3-8,10,12,19,32H,1-2,9,11H2,(H,31,38)(H,35,39)(H,40,41)(H4,29,30,33,36,37)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023716
PNG
(5-Acetylamino-2-{4-[(2,4-diamino-pteridin-6-ylmeth...)
Show SMILES CC(=O)NCCCC(NC(=O)c1ccc(cc1)N(Cc1cnc2nc(N)nc(N)c2n1)C=O)C(O)=O
Show InChI InChI=1S/C22H25N9O5/c1-12(33)25-8-2-3-16(21(35)36)28-20(34)13-4-6-15(7-5-13)31(11-32)10-14-9-26-19-17(27-14)18(23)29-22(24)30-19/h4-7,9,11,16H,2-3,8,10H2,1H3,(H,25,33)(H,28,34)(H,35,36)(H4,23,24,26,29,30)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023714
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-formyl-ami...)
Show SMILES Nc1nc(N)c2nc(CN(C=O)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)c(Cl)c3)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H25Cl2N9O5/c28-18-8-5-15(10-19(18)29)24(40)32-9-1-2-20(26(42)43)35-25(41)14-3-6-17(7-4-14)38(13-39)12-16-11-33-23-21(34-16)22(30)36-27(31)37-23/h3-8,10-11,13,20H,1-2,9,12H2,(H,32,40)(H,35,41)(H,42,43)(H4,30,31,33,36,37)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023707
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCP(O)(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C18H21N8O6P/c19-14-13-15(26-18(20)25-14)22-8-11(23-13)7-21-10-3-1-9(2-4-10)16(27)24-12(17(28)29)5-6-33(30,31)32/h1-4,8,12,21H,5-7H2,(H,24,27)(H,28,29)(H2,30,31,32)(H4,19,20,22,25,26)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells

J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020104
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCCCCCCCCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H36N8O5/c28-23-22-24(35-27(29)34-23)31-16-19(32-22)15-30-18-13-11-17(12-14-18)25(38)33-20(26(39)40)9-7-5-3-1-2-4-6-8-10-21(36)37/h11-14,16,20,30H,1-10,15H2,(H,33,38)(H,36,37)(H,39,40)(H4,28,29,31,34,35)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023705
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCCP(O)(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H25N8O6P/c21-16-15-17(28-20(22)27-16)24-10-13(25-15)9-23-12-6-4-11(5-7-12)18(29)26-14(19(30)31)3-1-2-8-35(32,33)34/h4-7,10,14,23H,1-3,8-9H2,(H,26,29)(H,30,31)(H2,32,33,34)(H4,21,22,24,27,28)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells

J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells

J Med Chem 31: 1332-7 (1988)


BindingDB Entry DOI: 10.7270/Q2697454
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020103
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCCCCCCCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C26H34N8O5/c27-22-21-23(34-26(28)33-22)30-15-18(31-21)14-29-17-12-10-16(11-13-17)24(37)32-19(25(38)39)8-6-4-2-1-3-5-7-9-20(35)36/h10-13,15,19,29H,1-9,14H2,(H,32,37)(H,35,36)(H,38,39)(H4,27,28,30,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023708
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCP(O)(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H23N8O6P/c20-15-14-16(27-19(21)26-15)23-9-12(24-14)8-22-11-5-3-10(4-6-11)17(28)25-13(18(29)30)2-1-7-34(31,32)33/h3-6,9,13,22H,1-2,7-8H2,(H,25,28)(H,29,30)(H2,31,32,33)(H4,20,21,23,26,27)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells

J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50020105
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCCCCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C23H28N8O5/c24-19-18-20(31-23(25)30-19)27-12-15(28-18)11-26-14-9-7-13(8-10-14)21(34)29-16(22(35)36)5-3-1-2-4-6-17(32)33/h7-10,12,16,26H,1-6,11H2,(H,29,34)(H,32,33)(H,35,36)(H4,24,25,27,30,31)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells

J Med Chem 31: 1338-44 (1988)


BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50023706
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CP(O)(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C17H19N8O6P/c18-13-12-14(25-17(19)24-13)21-6-10(22-12)5-20-9-3-1-8(2-4-9)15(26)23-11(16(27)28)7-32(29,30)31/h1-4,6,11,20H,5,7H2,(H,23,26)(H,27,28)(H2,29,30,31)(H4,18,19,21,24,25)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells

J Med Chem 31: 1326-31 (1988)


BindingDB Entry DOI: 10.7270/Q21N8049
More data for this
Ligand-Target Pair