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PubMed code 26994844

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


(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 |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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Article
PubMed
n/an/a 7.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50352142
PNG
(CHEMBL1824770)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCc1ccccc1 |t:3,6|
Show InChI InChI=1S/C12H17N5O/c1-12(2)16-10(13)15-11(14)17(12)18-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H4,13,14,15,16)
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PubMed
n/an/a 430n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50160597
PNG
(CHEMBL3787397)
Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C(=O)\C=C\c1ccccc1 |t:3,6|
Show InChI InChI=1S/C20H21N5O.ClH/c1-20(2)24-18(21)23-19(22)25(20)16-10-6-9-15(13-16)17(26)12-11-14-7-4-3-5-8-14;/h3-13H,1-2H3,(H4,21,22,23,24);1H/b12-11+;
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PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50090067
PNG
(6,6-Dimethyl-1-phenyl-1,6-dihydro-[1,3,5]triazine-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccccc1 |t:3,6|
Show InChI InChI=1S/C11H15N5/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H4,12,13,14,15)
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PubMed
n/an/a 9.40E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50160596
PNG
(CHEMBL3785981)
Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)C(=O)\C=C\c1ccccc1 |t:3,6|
Show InChI InChI=1S/C20H21N5O.ClH/c1-20(2)24-18(21)23-19(22)25(20)16-11-9-15(10-12-16)17(26)13-8-14-6-4-3-5-7-14;/h3-13H,1-2H3,(H4,21,22,23,24);1H/b13-8+;
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PubMed
n/an/a 5.64E+4n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50160595
PNG
(CHEMBL3787681)
Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1c1cccc(\C=C\C(=O)c2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C20H21N5O.ClH/c1-20(2)24-18(21)23-19(22)25(20)16-10-6-7-14(13-16)11-12-17(26)15-8-4-3-5-9-15;/h3-13H,1-2H3,(H4,21,22,23,24);1H/b12-11+;
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50160594
PNG
(CHEMBL3785320)
Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1c1ccc(\C=C\C(=O)c2ccccc2)cc1 |t:3,6|
Show InChI InChI=1S/C20H21N5O.ClH/c1-20(2)24-18(21)23-19(22)25(20)16-11-8-14(9-12-16)10-13-17(26)15-6-4-3-5-7-15;/h3-13H,1-2H3,(H4,21,22,23,24);1H/b13-10+;
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM29143
PNG
(CHEMBL7976 | Chalcone 1 | Chalcone, 13 | cid_63776...)
Show SMILES O=C(\C=C\c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophot...


Eur J Med Chem 115: 63-74 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.002
BindingDB Entry DOI: 10.7270/Q20R9R9R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%