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PubMed code 8863812

Compile data set for download or QSAR
Found 8 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


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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Article
PubMed
n/an/a 73n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
compound was evaluated for the inhibitory activity against Dihydrofolate reductase in permeabilised L1210 cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50054213
PNG
(3-(1-Carboxymethyl-1H-imidazol-4-yl)-2-{4-[(2,4-di...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(Cc1cn(CC(O)=O)cn1)C(O)=O
Show InChI InChI=1S/C23H24N10O5/c1-32(8-14-7-26-20-18(28-14)19(24)30-23(25)31-20)15-4-2-12(3-5-15)21(36)29-16(22(37)38)6-13-9-33(11-27-13)10-17(34)35/h2-5,7,9,11,16H,6,8,10H2,1H3,(H,29,36)(H,34,35)(H,37,38)(H4,24,25,26,30,31)
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n/an/a 370n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
compound was evaluated for the inhibitory activity against Dihydrofolate reductase in permeabilised L1210 cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50054215
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C21H22N10O3/c1-31(9-13-8-25-18-16(27-13)17(22)29-21(23)30-18)14-4-2-11(3-5-14)19(32)28-15(20(33)34)6-12-7-24-10-26-12/h2-5,7-8,10,15H,6,9H2,1H3,(H,24,26)(H,28,32)(H,33,34)(H4,22,23,25,29,30)
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n/an/a 1.30E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
compound was evaluated for the inhibitory activity against Dihydrofolate reductase in permeabilised L1210 cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Folyl-polyglutamate synthase from CCRF-CEM human leukemia cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50054214
PNG
(2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-amin...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(Cc3cnc[nH]3)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H19N9O4/c21-20-28-16-15(18(31)29-20)26-13(8-24-16)7-23-11-3-1-10(2-4-11)17(30)27-14(19(32)33)5-12-6-22-9-25-12/h1-4,6,8-9,14,23H,5,7H2,(H,22,25)(H,27,30)(H,32,33)(H3,21,24,28,29,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
compound was evaluated for the inhibitory activity against Dihydrofolate reductase in permeabilised L1210 cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50054213
PNG
(3-(1-Carboxymethyl-1H-imidazol-4-yl)-2-{4-[(2,4-di...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(Cc1cn(CC(O)=O)cn1)C(O)=O
Show InChI InChI=1S/C23H24N10O5/c1-32(8-14-7-26-20-18(28-14)19(24)30-23(25)31-20)15-4-2-12(3-5-15)21(36)29-16(22(37)38)6-13-9-33(11-27-13)10-17(34)35/h2-5,7,9,11,16H,6,8,10H2,1H3,(H,29,36)(H,34,35)(H,37,38)(H4,24,25,26,30,31)
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n/an/a>2.00E+5n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Folyl-polyglutamate synthase from CCRF-CEM human leukemia cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50054215
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C21H22N10O3/c1-31(9-13-8-25-18-16(27-13)17(22)29-21(23)30-18)14-4-2-11(3-5-14)19(32)28-15(20(33)34)6-12-7-24-10-26-12/h2-5,7-8,10,15H,6,9H2,1H3,(H,24,26)(H,28,32)(H,33,34)(H4,22,23,25,29,30)
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n/an/a>2.00E+5n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Folyl-polyglutamate synthase from CCRF-CEM human leukemia cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50054214
PNG
(2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-amin...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NC(Cc3cnc[nH]3)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H19N9O4/c21-20-28-16-15(18(31)29-20)26-13(8-24-16)7-23-11-3-1-10(2-4-11)17(30)27-14(19(32)33)5-12-6-22-9-25-12/h1-4,6,8-9,14,23H,5,7H2,(H,22,25)(H,27,30)(H,32,33)(H3,21,24,28,29,31)
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n/an/a>2.00E+5n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Folyl-polyglutamate synthase from CCRF-CEM human leukemia cells.


J Med Chem 39: 4340-4 (1996)


Article DOI: 10.1021/jm960250j
BindingDB Entry DOI: 10.7270/Q2JH3K8H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%