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PubMed code 1992121

Compile data set for download or QSAR
Found 13 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


(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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PubMed
n/an/a 3.90n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
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 4.10n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
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 4.40n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010930
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(C(O)CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O6/c1-28(8-10-7-23-17-15(24-10)16(21)26-20(22)27-17)11-4-2-9(3-5-11)18(32)25-14(19(33)34)12(29)6-13(30)31/h2-5,7,12,14,29H,6,8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)
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n/an/a 5.30n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010928
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N7O5/c1-3-12(9-15-10-26-19-17(27-15)18(24)29-23(25)30-19)13-4-6-14(7-5-13)20(31)28-16(22(34)35)8-11(2)21(32)33/h4-7,10,12,16H,2-3,8-9H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H4,24,25,26,29,30)
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n/an/a 5.80n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010931
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoyl...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(C(O)CC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O6/c21-16-15-17(27-20(22)26-16)23-8-11(24-15)6-3-9-1-4-10(5-2-9)18(31)25-14(19(32)33)12(28)7-13(29)30/h1-2,4-5,8,12,14,28H,3,6-7H2,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
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n/an/a 5.90n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010924
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N8O5/c1-10(19(31)32)7-14(20(33)34)26-18(30)11-3-5-13(6-4-11)29(2)9-12-8-24-17-15(25-12)16(22)27-21(23)28-17/h3-6,8,14H,1,7,9H2,2H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)
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n/an/a 6.40n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50010929
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoyl...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CC(=C)C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C21H21N7O5/c1-10(19(30)31)8-14(20(32)33)26-18(29)12-5-2-11(3-6-12)4-7-13-9-24-17-15(25-13)16(22)27-21(23)28-17/h2-3,5-6,9,14H,1,4,7-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,22,23,24,27,28)
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n/an/a 8.80n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.


Citation and Details
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens)
BDBM50010931
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoyl...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(C(O)CC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O6/c21-16-15-17(27-20(22)26-16)23-8-11(24-15)6-3-9-1-4-10(5-2-9)18(31)25-14(19(32)33)12(28)7-13(29)30/h1-2,4-5,8,12,14,28H,3,6-7H2,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.


Citation and Details
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens)
BDBM50010928
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N7O5/c1-3-12(9-15-10-26-19-17(27-15)18(24)29-23(25)30-19)13-4-6-14(7-5-13)20(31)28-16(22(34)35)8-11(2)21(32)33/h4-7,10,12,16H,2-3,8-9H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H4,24,25,26,29,30)
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n/an/a 1.18E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.


Citation and Details
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens)
BDBM50010930
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(C(O)CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O6/c1-28(8-10-7-23-17-15(24-10)16(21)26-20(22)27-17)11-4-2-9(3-5-11)18(32)25-14(19(33)34)12(29)6-13(30)31/h2-5,7,12,14,29H,6,8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.


Citation and Details
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens)
BDBM50010929
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoyl...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CC(=C)C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C21H21N7O5/c1-10(19(30)31)8-14(20(32)33)26-18(29)12-5-2-11(3-6-12)4-7-13-9-24-17-15(25-13)16(22)27-21(23)28-17/h2-3,5-6,9,14H,1,4,7-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,22,23,24,27,28)
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.


Citation and Details
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens)
BDBM50010924
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(=C)C(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N8O5/c1-10(19(31)32)7-14(20(33)34)26-18(30)11-3-5-13(6-4-11)29(2)9-12-8-24-17-15(25-12)16(22)27-21(23)28-17/h3-6,8,14H,1,7,9H2,2H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Folyl-polyglutamate synthase in CCRF-CEM Human leukemia cell.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%