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PubMed code 24469112

Compile data set for download or QSAR
Found 20 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))
BDBM50448052
PNG
(CHEMBL3115740)
Show SMILES COc1ccc(C=C2CCCC3C2=Nc2cc(C)c(C)cc2N=C3c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C32H34N2O4/c1-19-14-25-26(15-20(19)2)34-32(23-11-13-28(36-4)30(18-23)38-6)24-9-7-8-22(31(24)33-25)16-21-10-12-27(35-3)29(17-21)37-5/h10-18,24H,7-9H2,1-6H3
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n/an/a 4n/an/an/an/an/an/a



Future University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448057
PNG
(CHEMBL3115735)
Show SMILES COc1ccc(C=C2CCCC3C2=Nc2ccccc2N=C3c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C30H30N2O4/c1-33-25-14-12-19(17-27(25)35-3)16-20-8-7-9-22-29(20)31-23-10-5-6-11-24(23)32-30(22)21-13-15-26(34-2)28(18-21)36-4/h5-6,10-18,22H,7-9H2,1-4H3
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
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



Future University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448056
PNG
(CHEMBL3115736)
Show SMILES COc1cc(C=C2CCCC3C2=Nc2ccccc2N=C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C32H34N2O6/c1-35-25-15-19(16-26(36-2)31(25)39-5)14-20-10-9-11-22-29(20)33-23-12-7-8-13-24(23)34-30(22)21-17-27(37-3)32(40-6)28(18-21)38-4/h7-8,12-18,22H,9-11H2,1-6H3
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448067
PNG
(CHEMBL3115730)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C26H28N2O4/c1-16-27-25-18(13-17-9-11-21(29-2)23(14-17)31-4)7-6-8-20(25)26(28-16)19-10-12-22(30-3)24(15-19)32-5/h9-15H,6-8H2,1-5H3/b18-13+
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448050
PNG
(CHEMBL3115742)
Show SMILES Clc1cc2N=C3C(CCCC3=Cc3ccc(Br)cc3)C(=Nc2cc1Cl)c1ccc(Br)cc1
Show InChI InChI=1S/C26H18Br2Cl2N2/c27-18-8-4-15(5-9-18)12-17-2-1-3-20-25(16-6-10-19(28)11-7-16)31-23-13-21(29)22(30)14-24(23)32-26(17)20/h4-14,20H,1-3H2
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448053
PNG
(CHEMBL3115739)
Show SMILES COc1ccc(C=C2CCCC3C2=Nc2cc(C)c(C)cc2N=C3c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C30H30N2O2/c1-19-16-27-28(17-20(19)2)32-30-23(18-21-8-12-24(33-3)13-9-21)6-5-7-26(30)29(31-27)22-10-14-25(34-4)15-11-22/h8-18,26H,5-7H2,1-4H3
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448059
PNG
(CHEMBL3115733)
Show SMILES Clc1ccc(C=C2CCCC3C2=Nc2ccccc2N=C3c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C26H20Cl2N2/c27-20-12-8-17(9-13-20)16-19-4-3-5-22-25(18-10-14-21(28)15-11-18)29-23-6-1-2-7-24(23)30-26(19)22/h1-2,6-16,22H,3-5H2
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448066
PNG
(CHEMBL3115731)
Show SMILES COc1cc(\C=C2/CCCc3c2nc(C)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C28H32N2O6/c1-16-29-25-18(11-17-12-21(31-2)27(35-6)22(13-17)32-3)9-8-10-20(25)26(30-16)19-14-23(33-4)28(36-7)24(15-19)34-5/h11-15H,8-10H2,1-7H3/b18-11+
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448058
PNG
(CHEMBL3115734)
Show SMILES COc1ccc(C=C2CCCC3C2=Nc2ccccc2N=C3c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C28H26N2O2/c1-31-22-14-10-19(11-15-22)18-21-6-5-7-24-27(20-12-16-23(32-2)17-13-20)29-25-8-3-4-9-26(25)30-28(21)24/h3-4,8-18,24H,5-7H2,1-2H3
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448051
PNG
(CHEMBL3115741)
Show SMILES COc1cc(C=C2CCCC3C2=Nc2cc(C)c(C)cc2N=C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C34H38N2O6/c1-19-12-25-26(13-20(19)2)36-32(23-17-29(39-5)34(42-8)30(18-23)40-6)24-11-9-10-22(31(24)35-25)14-21-15-27(37-3)33(41-7)28(16-21)38-4/h12-18,24H,9-11H2,1-8H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448049
PNG
(CHEMBL3115743)
Show SMILES Clc1ccc(C=C2CCCC3C2=Nc2cc(Cl)c(Cl)cc2N=C3c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C26H18Cl4N2/c27-18-8-4-15(5-9-18)12-17-2-1-3-20-25(16-6-10-19(28)11-7-16)31-23-13-21(29)22(30)14-24(23)32-26(17)20/h4-14,20H,1-3H2
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448062
PNG
(CHEMBL1807580)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C25H27N3O4/c1-29-19-10-8-15(13-21(19)31-3)12-16-6-5-7-18-23(16)27-25(26)28-24(18)17-9-11-20(30-2)22(14-17)32-4/h8-14H,5-7H2,1-4H3,(H2,26,27,28)/b16-12+
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n/an/a 1.40E+4n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448065
PNG
(CHEMBL1807577)
Show SMILES Nc1nc2\C(CCCc2c(n1)-c1ccc(Br)cc1)=C\c1ccc(Br)cc1
Show InChI InChI=1S/C21H17Br2N3/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(25-21(24)26-20(15)18)14-6-10-17(23)11-7-14/h4-12H,1-3H2,(H2,24,25,26)/b15-12+
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448064
PNG
(CHEMBL1807578)
Show SMILES Nc1nc2\C(CCCc2c(n1)-c1ccc(Cl)cc1)=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C21H17Cl2N3/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(25-21(24)26-20(15)18)14-6-10-17(23)11-7-14/h4-12H,1-3H2,(H2,24,25,26)/b15-12+
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448063
PNG
(CHEMBL1807579)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc(N)nc3-c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C23H23N3O2/c1-27-18-10-6-15(7-11-18)14-17-4-3-5-20-21(25-23(24)26-22(17)20)16-8-12-19(28-2)13-9-16/h6-14H,3-5H2,1-2H3,(H2,24,25,26)/b17-14+
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n/an/a 1.80E+4n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448055
PNG
(CHEMBL3115737)
Show SMILES Cc1cc2N=C3C(CCCC3=Cc3ccc(Br)cc3)C(=Nc2cc1C)c1ccc(Br)cc1
Show InChI InChI=1S/C28H24Br2N2/c1-17-14-25-26(15-18(17)2)32-28-21(16-19-6-10-22(29)11-7-19)4-3-5-24(28)27(31-25)20-8-12-23(30)13-9-20/h6-16,24H,3-5H2,1-2H3
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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448061
PNG
(CHEMBL1807581)
Show SMILES COc1cc(\C=C2/CCCc3c2nc(N)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C27H31N3O6/c1-31-19-11-15(12-20(32-2)25(19)35-5)10-16-8-7-9-18-23(16)29-27(28)30-24(18)17-13-21(33-3)26(36-6)22(14-17)34-4/h10-14H,7-9H2,1-6H3,(H2,28,29,30)/b16-10+
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n/an/a 2.10E+4n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448060
PNG
(CHEMBL3115732)
Show SMILES Brc1ccc(C=C2CCCC3C2=Nc2ccccc2N=C3c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C26H20Br2N2/c27-20-12-8-17(9-13-20)16-19-4-3-5-22-25(18-10-14-21(28)15-11-18)29-23-6-1-2-7-24(23)30-26(19)22/h1-2,6-16,22H,3-5H2
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n/an/a 6.50E+4n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50448054
PNG
(CHEMBL3115738)
Show SMILES Cc1cc2N=C3C(CCCC3=Cc3ccc(Cl)cc3)C(=Nc2cc1C)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H24Cl2N2/c1-17-14-25-26(15-18(17)2)32-28-21(16-19-6-10-22(29)11-7-19)4-3-5-24(28)27(31-25)20-8-12-23(30)13-9-20/h6-16,24H,3-5H2,1-2H3
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n/an/a 7.00E+4n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured for every 1 min of 10 mins


Eur J Med Chem 74: 234-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.004
BindingDB Entry DOI: 10.7270/Q2J67JD9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%