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PubMed code 23454532

Compile data set for download or QSAR
Found 25 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 (DHFR)


(Bos taurus (Cattle))
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 80n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432816
PNG
(CHEMBL2376081)
Show SMILES CCOC(=O)c1nc(N)sc1Sc1nc2cc(OC)c(OC)cc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H20N4O5S2/c1-4-31-19(28)17-20(32-21(23)25-17)33-22-24-14-11-16(30-3)15(29-2)10-13(14)18(27)26(22)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,23,25)
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n/an/a 300n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432810
PNG
(CHEMBL2376069)
Show SMILES COc1cc2nc(Sc3cnc(N)s3)n(-c3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C19H16N4O3S2/c1-25-14-8-12-13(9-15(14)26-2)22-19(28-16-10-21-18(20)27-16)23(17(12)24)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,20,21)
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n/an/a 500n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432814
PNG
(CHEMBL2376066)
Show SMILES Cc1ccc2nc(Sc3cnc(N)s3)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C18H14N4OS2/c1-11-7-8-14-13(9-11)16(23)22(12-5-3-2-4-6-12)18(21-14)25-15-10-20-17(19)24-15/h2-10H,1H3,(H2,19,20)
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n/an/a 800n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432813
PNG
(CHEMBL2375366)
Show SMILES Cc1ccc2nc(Sc3cnc(N)s3)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C19H16N4OS2/c1-12-7-8-15-14(9-12)17(24)23(11-13-5-3-2-4-6-13)19(22-15)26-16-10-21-18(20)25-16/h2-10H,11H2,1H3,(H2,20,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432820
PNG
(CHEMBL2376077)
Show SMILES CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C21H18N4O3S2/c1-3-28-18(27)16-19(29-20(22)24-16)30-21-23-15-10-9-12(2)11-14(15)17(26)25(21)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H2,22,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432817
PNG
(CHEMBL2376080)
Show SMILES CCOC(=O)c1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C21H17ClN4O3S2/c1-2-29-18(28)16-19(30-20(23)25-16)31-21-24-15-9-8-13(22)10-14(15)17(27)26(21)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,23,25)
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n/an/a 1.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432815
PNG
(CHEMBL2376082)
Show SMILES CCOC(=O)c1nc(N)sc1Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C23H22N4O5S2/c1-4-32-20(29)18-21(33-22(24)26-18)34-23-25-15-11-17(31-3)16(30-2)10-14(15)19(28)27(23)12-13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3,(H2,24,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432811
PNG
(CHEMBL2376068)
Show SMILES Nc1ncc(Sc2nc3ccc(Cl)cc3c(=O)n2Cc2ccccc2)s1
Show InChI InChI=1S/C18H13ClN4OS2/c19-12-6-7-14-13(8-12)16(24)23(10-11-4-2-1-3-5-11)18(22-14)26-15-9-21-17(20)25-15/h1-9H,10H2,(H2,20,21)
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n/an/a 2.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432818
PNG
(CHEMBL2376079)
Show SMILES CCOC(=O)c1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C20H15ClN4O3S2/c1-2-28-17(27)15-18(29-19(22)24-15)30-20-23-14-9-8-11(21)10-13(14)16(26)25(20)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,22,24)
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n/an/a 3.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432823
PNG
(CHEMBL2376088)
Show SMILES COc1cc2nc(Sc3cc(ccc3C(O)=O)[N+]([O-])=O)n(Cc3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C24H19N3O7S/c1-33-19-11-17-18(12-20(19)34-2)25-24(26(22(17)28)13-14-6-4-3-5-7-14)35-21-10-15(27(31)32)8-9-16(21)23(29)30/h3-12H,13H2,1-2H3,(H,29,30)
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n/an/a 3.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432809
PNG
(CHEMBL2376070)
Show SMILES COc1cc2nc(Sc3cnc(N)s3)n(Cc3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C20H18N4O3S2/c1-26-15-8-13-14(9-16(15)27-2)23-20(29-17-10-22-19(21)28-17)24(18(13)25)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,21,22)
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n/an/a 3.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432812
PNG
(CHEMBL2376067)
Show SMILES Nc1ncc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)s1
Show InChI InChI=1S/C17H11ClN4OS2/c18-10-6-7-13-12(8-10)15(23)22(11-4-2-1-3-5-11)17(21-13)25-14-9-20-16(19)24-14/h1-9H,(H2,19,20)
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n/an/a 4.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432819
PNG
(CHEMBL2376078)
Show SMILES CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C22H20N4O3S2/c1-3-29-19(28)17-20(30-21(23)25-17)31-22-24-16-10-9-13(2)11-15(16)18(27)26(22)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,23,25)
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n/an/a 4.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432821
PNG
(CHEMBL2376076)
Show SMILES COc1cc2nc(Sc3ncccc3C(O)=O)n(Cc3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H19N3O5S/c1-30-18-11-16-17(12-19(18)31-2)25-23(32-20-15(22(28)29)9-6-10-24-20)26(21(16)27)13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H,28,29)
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n/an/a 5.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432822
PNG
(CHEMBL2376075)
Show SMILES COc1cc2nc(Sc3ncccc3C(O)=O)n(-c3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C22H17N3O5S/c1-29-17-11-15-16(12-18(17)30-2)24-22(25(20(15)26)13-7-4-3-5-8-13)31-19-14(21(27)28)9-6-10-23-19/h3-12H,1-2H3,(H,27,28)
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n/an/a 7.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432825
PNG
(CHEMBL2376086)
Show SMILES OC(=O)c1ccc(cc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C22H14ClN3O5S/c23-14-6-9-18-17(10-14)20(27)25(12-13-4-2-1-3-5-13)22(24-18)32-19-11-15(26(30)31)7-8-16(19)21(28)29/h1-11H,12H2,(H,28,29)
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n/an/a 8.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432806
PNG
(CHEMBL2376073)
Show SMILES OC(=O)c1cccnc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C20H12ClN3O3S/c21-12-8-9-16-15(11-12)18(25)24(13-5-2-1-3-6-13)20(23-16)28-17-14(19(26)27)7-4-10-22-17/h1-11H,(H,26,27)
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n/an/a 8.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432808
PNG
(CHEMBL2376071)
Show SMILES Cc1ccc2nc(Sc3ncccc3C(O)=O)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C21H15N3O3S/c1-13-9-10-17-16(12-13)19(25)24(14-6-3-2-4-7-14)21(23-17)28-18-15(20(26)27)8-5-11-22-18/h2-12H,1H3,(H,26,27)
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n/an/a 8.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432807
PNG
(CHEMBL2376072)
Show SMILES Cc1ccc2nc(Sc3ncccc3C(O)=O)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C22H17N3O3S/c1-14-9-10-18-17(12-14)20(26)25(13-15-6-3-2-4-7-15)22(24-18)29-19-16(21(27)28)8-5-11-23-19/h2-12H,13H2,1H3,(H,27,28)
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n/an/a 1.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432805
PNG
(CHEMBL2376074)
Show SMILES OC(=O)c1cccnc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C21H14ClN3O3S/c22-14-8-9-17-16(11-14)19(26)25(12-13-5-2-1-3-6-13)21(24-17)29-18-15(20(27)28)7-4-10-23-18/h1-11H,12H2,(H,27,28)
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n/an/a 1.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432828
PNG
(CHEMBL2376083)
Show SMILES Cc1ccc2nc(Sc3cc(ccc3C(O)=O)[N+]([O-])=O)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C22H15N3O5S/c1-13-7-10-18-17(11-13)20(26)24(14-5-3-2-4-6-14)22(23-18)31-19-12-15(25(29)30)8-9-16(19)21(27)28/h2-12H,1H3,(H,27,28)
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n/an/a 1.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432824
PNG
(CHEMBL2376087)
Show SMILES COc1cc2nc(Sc3cc(ccc3C(O)=O)[N+]([O-])=O)n(-c3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H17N3O7S/c1-32-18-11-16-17(12-19(18)33-2)24-23(25(21(16)27)13-6-4-3-5-7-13)34-20-10-14(26(30)31)8-9-15(20)22(28)29/h3-12H,1-2H3,(H,28,29)
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n/an/a 1.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432826
PNG
(CHEMBL2376085)
Show SMILES OC(=O)c1ccc(cc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C21H12ClN3O5S/c22-12-6-9-17-16(10-12)19(26)24(13-4-2-1-3-5-13)21(23-17)31-18-11-14(25(29)30)7-8-15(18)20(27)28/h1-11H,(H,27,28)
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n/an/a 1.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50432827
PNG
(CHEMBL2376084)
Show SMILES Cc1ccc2nc(Sc3cc(ccc3C(O)=O)[N+]([O-])=O)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C23H17N3O5S/c1-14-7-10-19-18(11-14)21(27)25(13-15-5-3-2-4-6-15)23(24-19)32-20-12-16(26(30)31)8-9-17(20)22(28)29/h2-12H,13H2,1H3,(H,28,29)
PDB

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n/an/a 1.20E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins by spectrophotometry


Eur J Med Chem 63: 33-45 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.061
BindingDB Entry DOI: 10.7270/Q26W9CGP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%