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PubMed code 2810330

Compile data set for download or QSAR
Found 35 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
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 2.17E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by free MTX in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 2.42E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Concentration required for inhibition of beef liver dihydrofolate reductase


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50227970
PNG
(CHEMBL79000)
Show SMILES COC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(31)26-14(20(32)33)7-8-15(30)34-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,31)(H,32,33)(H4,22,23,24,27,28)
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n/an/a 2.56E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Concentration required for inhibition of beef liver dihydrofolate reductase


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 2.64E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by free MTX in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50227973
PNG
(CHEMBL35455)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NN)C(O)=O
Show InChI InChI=1S/C20H24N10O4/c1-30(9-11-8-24-17-15(25-11)16(21)27-20(22)28-17)12-4-2-10(3-5-12)18(32)26-13(19(33)34)6-7-14(31)29-23/h2-5,8,13H,6-7,9,23H2,1H3,(H,26,32)(H,29,31)(H,33,34)(H4,21,22,24,27,28)
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n/an/a 2.98E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Concentration required for inhibition of beef liver dihydrofolate reductase


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50227972
PNG
(CHEMBL309472)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NN)C(=O)NN
Show InChI InChI=1S/C20H26N12O3/c1-32(9-11-8-25-17-15(26-11)16(21)28-20(22)29-17)12-4-2-10(3-5-12)18(34)27-13(19(35)31-24)6-7-14(33)30-23/h2-5,8,13H,6-7,9,23-24H2,1H3,(H,27,34)(H,30,33)(H,31,35)(H4,21,22,25,28,29)
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n/an/a 3.73E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Concentration required for inhibition of beef liver dihydrofolate reductase


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50227971
PNG
(CHEMBL32501)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NN)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H32N10O4/c1-24(2,3)38-22(37)16(9-10-17(35)33-27)30-21(36)13-5-7-15(8-6-13)34(4)12-14-11-28-20-18(29-14)19(25)31-23(26)32-20/h5-8,11,16H,9-10,12,27H2,1-4H3,(H,30,36)(H,33,35)(H4,25,26,28,31,32)
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n/an/a 4.19E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Concentration required for inhibition of beef liver dihydrofolate reductase


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 7.92E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and IgG1 in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 7.92E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (7 M/M of IgG)and Dal K-20 in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and Dal K-20 in experime...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 9.24E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 9.24E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and IgG1 in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 9.46E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 9.90E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and Dal K-20 in experime...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 9.90E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (7 M/M of IgG)and Dal K-20 in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.01E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.07E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG)and IgG1 in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.10E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (7 M/M of IgG) and rabbit IgG (NRG) in...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.10E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (5M/M of IgG) and rabbit IgG (NRG) in ...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.14E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.16E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.25E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.27E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.27E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (4 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.29E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (5M/M of IgG) and rabbit IgG (NRG) in ...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.32E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.34E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG)and IgG1 in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.36E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (7 M/mL of IgG) and rabbit IgG (NRG) i...


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.38E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.38E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.45E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG) and rabbit IgG (NRG) in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.51E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (4 M/M of IgG) and rabbit IgG (NRG) in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
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 1.58E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 1


J Med Chem 32: 2426-31 (1989)


Article DOI: 10.1021/jm00131a003
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3D Structure (crystal)
* indicates data uncertainty>20%