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Compile Data Set for Download or QSAR

Found 163 hits with Last Name = 'al-omary' and Initial = 'fa'   
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))
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 8n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438444
PNG
(CHEMBL2414370)
Show SMILES COc1ccc(c(OC)c1)-n1c(n[nH]c1=S)-c1csc(NC(=S)Nc2ccccc2)n1
Show InChI InChI=1S/C20H18N6O2S3/c1-27-13-8-9-15(16(10-13)28-2)26-17(24-25-20(26)30)14-11-31-19(22-14)23-18(29)21-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,25,30)(H2,21,22,23,29)
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n/an/a 30n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


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


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
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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n/an/a 60n/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))
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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King Saud University

Curated by ChEMBL


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


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
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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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))
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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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))
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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King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
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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n/an/a 80n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 90n/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))
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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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))
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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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))
BDBM50058706
PNG
(CHEMBL3326813)
Show SMILES Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1
Show InChI InChI=1S/C23H17N5O2S2/c1-14-7-12-19-18(13-14)20(29)28(22(25-19)32-23-27-26-21(24)31-23)15-8-10-17(11-9-15)30-16-5-3-2-4-6-16/h2-13H,1H3,(H2,24,26)
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King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
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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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))
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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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))
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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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))
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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King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058696
PNG
(CHEMBL3326818)
Show SMILES Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)s1
Show InChI InChI=1S/C22H14ClN5O2S2/c23-13-6-11-18-17(12-13)19(29)28(21(25-18)32-22-27-26-20(24)31-22)14-7-9-16(10-8-14)30-15-4-2-1-3-5-15/h1-12H,(H2,24,26)
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King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316117
PNG
(2-Allylthio-3-benzyl-6-diallylamino-quinazolin-4(3...)
Show SMILES C=CCSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)N(CC=C)CC=C
Show InChI InChI=1S/C24H25N3OS/c1-4-14-26(15-5-2)20-12-13-22-21(17-20)23(28)27(24(25-22)29-16-6-3)18-19-10-8-7-9-11-19/h4-13,17H,1-3,14-16,18H2
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King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
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 liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316122
PNG
(CHEMBL1093519 | N-(2-Allylthio-3-benzyl-4-oxo-3,4-...)
Show SMILES C=CCSc1nc2ccc(NC(=O)\C=C\c3ccccc3)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H23N3O2S/c1-2-17-33-27-29-24-15-14-22(28-25(31)16-13-20-9-5-3-6-10-20)18-23(24)26(32)30(27)19-21-11-7-4-8-12-21/h2-16,18H,1,17,19H2,(H,28,31)/b16-13+
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n/an/a 500n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316121
PNG
(CHEMBL1089229 | N-(3-Benzyl-2-cinnamylthio-4-oxo-3...)
Show SMILES O=C(Nc1ccc2nc(SC\C=C\c3ccccc3)n(Cc3ccccc3)c(=O)c2c1)\C=C\c1ccccc1
Show InChI InChI=1S/C33H27N3O2S/c37-31(21-18-26-13-6-2-7-14-26)34-28-19-20-30-29(23-28)32(38)36(24-27-15-8-3-9-16-27)33(35-30)39-22-10-17-25-11-4-1-5-12-25/h1-21,23H,22,24H2,(H,34,37)/b17-10+,21-18+
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n/an/a 500n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
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))
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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n/an/a 500n/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))
BDBM50316115
PNG
(3-Benzyl-6-cinnamylamino-2-methylthio-quinazolin-4...)
Show SMILES CSc1nc2ccc(NC\C=C\c3ccccc3)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C25H23N3OS/c1-30-25-27-23-15-14-21(26-16-8-13-19-9-4-2-5-10-19)17-22(23)24(29)28(25)18-20-11-6-3-7-12-20/h2-15,17,26H,16,18H2,1H3/b13-8+
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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


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316130
PNG
(3-Benzyl-2-cinnamylthio-6-methyl-quinazolin-4(3H)-...)
Show SMILES Cc1ccc2nc(SC\C=C\c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C25H22N2OS/c1-19-14-15-23-22(17-19)24(28)27(18-21-11-6-3-7-12-21)25(26-23)29-16-8-13-20-9-4-2-5-10-20/h2-15,17H,16,18H2,1H3/b13-8+
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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


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316112
PNG
(2-Allylthio-3-benzyl-6-dicinnamylamino-quinazolin-...)
Show SMILES C=CCSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)N(C\C=C\c1ccccc1)C\C=C\c1ccccc1
Show InChI InChI=1S/C36H33N3OS/c1-2-26-41-36-37-34-23-22-32(27-33(34)35(40)39(36)28-31-18-10-5-11-19-31)38(24-12-20-29-14-6-3-7-15-29)25-13-21-30-16-8-4-9-17-30/h2-23,27H,1,24-26,28H2/b20-12+,21-13+
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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


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
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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n/an/a 600n/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))
BDBM50316123
PNG
(CHEMBL1093244 | N-(3-Benzyl-2-methylthio-4-oxo-3,4...)
Show SMILES CSc1nc2ccc(NC(=O)\C=C\c3ccccc3)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C25H21N3O2S/c1-31-25-27-22-14-13-20(26-23(29)15-12-18-8-4-2-5-9-18)16-21(22)24(30)28(25)17-19-10-6-3-7-11-19/h2-16H,17H2,1H3,(H,26,29)/b15-12+
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n/an/a 600n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316114
PNG
(3-Benzyl-6-dicinnamylamino-2-methylthio-quinazolin...)
Show SMILES CSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)N(C\C=C\c1ccccc1)C\C=C\c1ccccc1
Show InChI InChI=1S/C34H31N3OS/c1-39-34-35-32-22-21-30(25-31(32)33(38)37(34)26-29-17-9-4-10-18-29)36(23-11-19-27-13-5-2-6-14-27)24-12-20-28-15-7-3-8-16-28/h2-22,25H,23-24,26H2,1H3/b19-11+,20-12+
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n/an/a 600n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058709
PNG
(CHEMBL3326823)
Show SMILES COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2cc1OC
Show InChI InChI=1S/C24H19N5O4S2/c1-31-19-12-17-18(13-20(19)32-2)26-23(35-24-28-27-22(25)34-24)29(21(17)30)14-8-10-16(11-9-14)33-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,25,27)
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n/an/a 600n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316120
PNG
(6-Allylamino-3-benzyl-2-methylthio-quinazolin-4(3H...)
Show SMILES CSc1nc2ccc(NCC=C)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C19H19N3OS/c1-3-11-20-15-9-10-17-16(12-15)18(23)22(19(21-17)24-2)13-14-7-5-4-6-8-14/h3-10,12,20H,1,11,13H2,2H3
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n/an/a 600n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316112
PNG
(2-Allylthio-3-benzyl-6-dicinnamylamino-quinazolin-...)
Show SMILES C=CCSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)N(C\C=C\c1ccccc1)C\C=C\c1ccccc1
Show InChI InChI=1S/C36H33N3OS/c1-2-26-41-36-37-34-23-22-32(27-33(34)35(40)39(36)28-31-18-10-5-11-19-31)38(24-12-20-29-14-6-3-7-15-29)25-13-21-30-16-8-4-9-17-30/h2-23,27H,1,24-26,28H2/b20-12+,21-13+
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n/an/a 700n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058705
PNG
(CHEMBL3326812)
Show SMILES Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C17H12ClN5OS2/c1-9-2-7-13-12(8-9)14(24)23(11-5-3-10(18)4-6-11)16(20-13)26-17-22-21-15(19)25-17/h2-8H,1H3,(H2,19,21)
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n/an/a 700n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316122
PNG
(CHEMBL1093519 | N-(2-Allylthio-3-benzyl-4-oxo-3,4-...)
Show SMILES C=CCSc1nc2ccc(NC(=O)\C=C\c3ccccc3)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H23N3O2S/c1-2-17-33-27-29-24-15-14-22(28-25(31)16-13-20-9-5-3-6-10-20)18-23(24)26(32)30(27)19-21-11-7-4-8-12-21/h2-16,18H,1,17,19H2,(H,28,31)/b16-13+
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n/an/a 700n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316114
PNG
(3-Benzyl-6-dicinnamylamino-2-methylthio-quinazolin...)
Show SMILES CSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)N(C\C=C\c1ccccc1)C\C=C\c1ccccc1
Show InChI InChI=1S/C34H31N3OS/c1-39-34-35-32-22-21-30(25-31(32)33(38)37(34)26-29-17-9-4-10-18-29)36(23-11-19-27-13-5-2-6-14-27)24-12-20-28-15-7-3-8-16-28/h2-22,25H,23-24,26H2,1H3/b19-11+,20-12+
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n/an/a 800n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
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))
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 liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058704
PNG
(CHEMBL3326816)
Show SMILES COc1ccc(cc1)-n1c(Sc2nnc(N)s2)nc2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C17H12ClN5O2S2/c1-25-11-5-3-10(4-6-11)23-14(24)12-8-9(18)2-7-13(12)20-16(23)27-17-22-21-15(19)26-17/h2-8H,1H3,(H2,19,21)
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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 liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316120
PNG
(6-Allylamino-3-benzyl-2-methylthio-quinazolin-4(3H...)
Show SMILES CSc1nc2ccc(NCC=C)cc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C19H19N3OS/c1-3-11-20-15-9-10-17-16(12-15)18(23)22(19(21-17)24-2)13-14-7-5-4-6-8-14/h3-10,12,20H,1,11,13H2,2H3
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n/an/a 800n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316118
PNG
(6-Allylamino-2-allylthio-3-benzyl-quinazolin-4(3H)...)
Show SMILES C=CCNc1ccc2nc(SCC=C)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C21H21N3OS/c1-3-12-22-17-10-11-19-18(14-17)20(25)24(21(23-19)26-13-4-2)15-16-8-6-5-7-9-16/h3-11,14,22H,1-2,12-13,15H2
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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


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316117
PNG
(2-Allylthio-3-benzyl-6-diallylamino-quinazolin-4(3...)
Show SMILES C=CCSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)N(CC=C)CC=C
Show InChI InChI=1S/C24H25N3OS/c1-4-14-26(15-5-2)20-12-13-22-21(17-20)23(28)27(24(25-22)29-16-6-3)18-19-10-8-7-9-11-19/h4-13,17H,1-3,14-16,18H2
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n/an/a 900n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316121
PNG
(CHEMBL1089229 | N-(3-Benzyl-2-cinnamylthio-4-oxo-3...)
Show SMILES O=C(Nc1ccc2nc(SC\C=C\c3ccccc3)n(Cc3ccccc3)c(=O)c2c1)\C=C\c1ccccc1
Show InChI InChI=1S/C33H27N3O2S/c37-31(21-18-26-13-6-2-7-14-26)34-28-19-20-30-29(23-28)32(38)36(24-27-15-8-3-9-16-27)33(35-30)39-22-10-17-25-11-4-1-5-12-25/h1-21,23H,22,24H2,(H,34,37)/b17-10+,21-18+
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n/an/a 900n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058695
PNG
(CHEMBL3326817)
Show SMILES Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cc2)s1
Show InChI InChI=1S/C16H9Cl2N5OS2/c17-8-1-4-10(5-2-8)23-13(24)11-7-9(18)3-6-12(11)20-15(23)26-16-22-21-14(19)25-16/h1-7H,(H2,19,21)
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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 liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058698
PNG
(CHEMBL3326820)
Show SMILES COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(C)cc3)c(=O)c2cc1OC
Show InChI InChI=1S/C19H17N5O3S2/c1-10-4-6-11(7-5-10)24-16(25)12-8-14(26-2)15(27-3)9-13(12)21-18(24)29-19-23-22-17(20)28-19/h4-9H,1-3H3,(H2,20,22)
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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 liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058726
PNG
(CHEMBL3326843)
Show SMILES COc1ccc(cc1)-n1c(Sc2sc(N)nc2C)nc2cc(OC)c(OC)cc2c1=O
Show InChI InChI=1S/C21H20N4O4S2/c1-11-19(30-20(22)23-11)31-21-24-15-10-17(29-4)16(28-3)9-14(15)18(26)25(21)12-5-7-13(27-2)8-6-12/h5-10H,1-4H3,(H2,22,23)
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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 liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50058730
PNG
(CHEMBL3326840)
Show SMILES Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H17ClN4O2S2/c1-14-22(32-23(26)27-14)33-24-28-20-12-7-15(25)13-19(20)21(30)29(24)16-8-10-18(11-9-16)31-17-5-3-2-4-6-17/h2-13H,1H3,(H2,26,27)
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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 liver DHFR


Bioorg Med Chem Lett 24: 4557-67 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.070
BindingDB Entry DOI: 10.7270/Q2CZ38TW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316130
PNG
(3-Benzyl-2-cinnamylthio-6-methyl-quinazolin-4(3H)-...)
Show SMILES Cc1ccc2nc(SC\C=C\c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C25H22N2OS/c1-19-14-15-23-22(17-19)24(28)27(18-21-11-6-3-7-12-21)25(26-23)29-16-8-13-20-9-4-2-5-10-20/h2-15,17H,16,18H2,1H3/b13-8+
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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 human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50316116
PNG
(6-Allyl-(methyl)-amino-3-benzyl-2-methylthioquinaz...)
Show SMILES CSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)N(C)CC=C
Show InChI InChI=1S/C20H21N3OS/c1-4-12-22(2)16-10-11-18-17(13-16)19(24)23(20(21-18)25-3)14-15-8-6-5-7-9-15/h4-11,13H,1,12,14H2,2-3H3
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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


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50316118
PNG
(6-Allylamino-2-allylthio-3-benzyl-quinazolin-4(3H)...)
Show SMILES C=CCNc1ccc2nc(SCC=C)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C21H21N3OS/c1-3-12-22-17-10-11-19-18(14-17)20(25)24(21(23-19)26-13-4-2)15-16-8-6-5-7-9-16/h3-11,14,22H,1-2,12-13,15H2
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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 human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
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