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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'bourne' and Initial = 'pc'   
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)


(Staphylococcus aureus)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5|
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50294211
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)
Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5|
Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+
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2.80n/an/an/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50336512
PNG
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11|
Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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4.40n/an/an/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16|
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
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n/an/a 2.20n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50336514
PNG
((S)-Iclaprim | CHEMBL1673303)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=C[C@@H](Oc2c1OC)C1CC1 |r,c:16|
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16|
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
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n/an/a 2.60n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5|
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50336513
PNG
((R)-Iclaprim | 5-[[(2R)-2-cyclopropyl-7,8-dimethox...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=C[C@H](Oc2c1OC)C1CC1 |r,c:16|
Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50336512
PNG
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11|
Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Mycobacterium avium)
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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n/an/a 5.10n/an/an/an/a7.030



Oklahoma State University at Stillwater



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


Antimicrob Agents Chemother 48: 4643-9 (2004)


Article DOI: 10.1128/AAC.48.12.4643-4649.2004
BindingDB Entry DOI: 10.7270/Q2JQ0Z9F
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50294211
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)
Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5|
Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+
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n/an/a 5.20n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50294211
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)
Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5|
Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+
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n/an/a 9.40n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50336512
PNG
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11|
Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1
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n/an/a 11.5n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
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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n/an/a 12.2n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5|
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
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n/an/a 12.5n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 14.4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
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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n/an/a 15n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
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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n/an/a 15.1n/an/an/an/a7.030



Oklahoma State University at Stillwater



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


Antimicrob Agents Chemother 48: 4643-9 (2004)


Article DOI: 10.1128/AAC.48.12.4643-4649.2004
BindingDB Entry DOI: 10.7270/Q2JQ0Z9F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 24.3n/an/an/an/a7.030



Oklahoma State University at Stillwater



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


Antimicrob Agents Chemother 48: 4643-9 (2004)


Article DOI: 10.1128/AAC.48.12.4643-4649.2004
BindingDB Entry DOI: 10.7270/Q2JQ0Z9F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50335531
PNG
(1-propyl-2-acryloyl-1,2-dihydrophthalazine | CHEMB...)
Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)C=C |c:5|
Show InChI InChI=1S/C14H16N2O/c1-3-7-13-12-9-6-5-8-11(12)10-15-16(13)14(17)4-2/h4-6,8-10,13H,2-3,7H2,1H3
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n/an/a 46n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5|
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50298821
PNG
((S)-5-(3-(2-methoxy-2',6'-dimethylbiphenyl-4-yl)bu...)
Show SMILES COc1cc(ccc1-c1c(C)cccc1C)[C@H](C)C#Cc1c(C)nc(N)nc1N |r,wU:16.18,(1.34,-3.46,;2.67,-2.68,;2.66,-1.15,;1.33,-.38,;1.32,1.16,;2.64,1.94,;3.98,1.18,;4,-.37,;5.33,-1.13,;6.65,-.35,;6.63,1.19,;7.99,-1.1,;8,-2.65,;6.67,-3.43,;5.33,-2.67,;4,-3.44,;-.01,1.92,;-.02,3.46,;-1.34,1.14,;-2.67,.36,;-4,-.41,;-4,-1.96,;-2.66,-2.73,;-5.33,-2.73,;-6.67,-1.96,;-8,-2.73,;-6.67,-.42,;-5.34,.35,;-5.34,1.89,)|
Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N |r|
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50335532
PNG
((E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:4|
Show InChI InChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+/t21-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50335533
PNG
((E)-1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diam...)
Show SMILES CCCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:6|
Show InChI InChI=1S/C28H32N6O3/c1-4-5-10-23-22-9-7-6-8-20(22)17-32-34(23)25(35)12-11-19-13-18(15-24(36-2)26(19)37-3)14-21-16-31-28(30)33-27(21)29/h6-9,11-13,15-17,23H,4-5,10,14H2,1-3H3,(H4,29,30,31,33)/b12-11+/t23-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Mycobacterium avium)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 5.75E+3n/an/an/an/a7.030



Oklahoma State University at Stillwater



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


Antimicrob Agents Chemother 48: 4643-9 (2004)


Article DOI: 10.1128/AAC.48.12.4643-4649.2004
BindingDB Entry DOI: 10.7270/Q2JQ0Z9F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294207
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OC |c:22|
Show InChI InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+
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n/an/a>1.60E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294204
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccc(C)cc2)c1OC |c:22|
Show InChI InChI=1S/C31H30N6O3/c1-19-8-10-21(11-9-19)28-25-7-5-4-6-23(25)18-35-37(28)27(38)13-12-22-14-20(16-26(39-2)29(22)40-3)15-24-17-34-31(33)36-30(24)32/h4-14,16-18,28H,15H2,1-3H3,(H4,32,33,34,36)/b13-12+
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n/an/a>1.90E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294205
PNG
(1-(1-cyclohexylphthalazin-2(1H)-yl)-3-(5-((2,4-dia...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC |c:22|
Show InChI InChI=1S/C30H34N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h6-7,10-14,16-18,20,27H,3-5,8-9,15H2,1-2H3,(H4,31,32,33,35)/b13-12+
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n/an/a>1.90E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294210
PNG
(1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminop...)
Show SMILES CCCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |c:6|
Show InChI InChI=1S/C28H32N6O3/c1-4-5-10-23-22-9-7-6-8-20(22)17-32-34(23)25(35)12-11-19-13-18(15-24(36-2)26(19)37-3)14-21-16-31-28(30)33-27(21)29/h6-9,11-13,15-17,23H,4-5,10,14H2,1-3H3,(H4,29,30,31,33)/b12-11+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294212
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-methoxy...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OCCN1CCOCC1 |c:22|
Show InChI InChI=1S/C35H37N7O4/c1-44-30-21-24(20-28-22-38-35(37)40-34(28)36)19-26(33(30)46-18-15-41-13-16-45-17-14-41)11-12-31(43)42-32(25-7-3-2-4-8-25)29-10-6-5-9-27(29)23-39-42/h2-12,19,21-23,32H,13-18,20H2,1H3,(H4,36,37,38,40)/b12-11+
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n/an/a>2.10E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294206
PNG
(1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC |c:22|
Show InChI InChI=1S/C29H32N6O3/c1-37-24-15-18(14-22-16-32-29(31)34-28(22)30)13-20(27(24)38-2)11-12-25(36)35-26(19-7-3-4-8-19)23-10-6-5-9-21(23)17-33-35/h5-6,9-13,15-17,19,26H,3-4,7-8,14H2,1-2H3,(H4,30,31,32,34)/b12-11+
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n/an/a>2.20E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294215
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1ncc(C2N(N=Cc3ccccc23)C(=O)\C=C\c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)c(OC)n1 |c:8|
Show InChI InChI=1S/C30H30N8O5/c1-40-23-13-17(12-20-14-33-29(32)36-27(20)31)11-18(26(23)41-2)9-10-24(39)38-25(21-8-6-5-7-19(21)15-35-38)22-16-34-30(43-4)37-28(22)42-3/h5-11,13-16,25H,12H2,1-4H3,(H4,31,32,33,36)/b10-9+
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n/an/a>2.20E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294216
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccc(CO)cc2)c1OC |c:22|
Show InChI InChI=1S/C31H30N6O4/c1-40-26-15-20(14-24-16-34-31(33)36-30(24)32)13-22(29(26)41-2)11-12-27(39)37-28(21-9-7-19(18-38)8-10-21)25-6-4-3-5-23(25)17-35-37/h3-13,15-17,28,38H,14,18H2,1-2H3,(H4,32,33,34,36)/b12-11+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294213
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2-hydroxy...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccc(CO)cc2)c1O |c:22|
Show InChI InChI=1S/C30H28N6O4/c1-40-25-14-19(13-23-15-33-30(32)35-29(23)31)12-21(28(25)39)10-11-26(38)36-27(20-8-6-18(17-37)7-9-20)24-5-3-2-4-22(24)16-34-36/h2-12,14-16,27,37,39H,13,17H2,1H3,(H4,31,32,33,35)/b11-10+
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n/an/a>2.40E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294205
PNG
(1-(1-cyclohexylphthalazin-2(1H)-yl)-3-(5-((2,4-dia...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC |c:22|
Show InChI InChI=1S/C30H34N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h6-7,10-14,16-18,20,27H,3-5,8-9,15H2,1-2H3,(H4,31,32,33,35)/b13-12+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294204
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccc(C)cc2)c1OC |c:22|
Show InChI InChI=1S/C31H30N6O3/c1-19-8-10-21(11-9-19)28-25-7-5-4-6-23(25)18-35-37(28)27(38)13-12-22-14-20(16-26(39-2)29(22)40-3)15-24-17-34-31(33)36-30(24)32/h4-14,16-18,28H,15H2,1-3H3,(H4,32,33,34,36)/b13-12+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294203
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES CCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |c:4|
Show InChI InChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294209
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2CCCO)c1OC |c:22|
Show InChI InChI=1S/C27H30N6O4/c1-36-23-14-17(13-20-15-30-27(29)32-26(20)28)12-18(25(23)37-2)9-10-24(35)33-22(8-5-11-34)21-7-4-3-6-19(21)16-31-33/h3-4,6-7,9-10,12,14-16,22,34H,5,8,11,13H2,1-2H3,(H4,28,29,30,32)/b10-9+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294206
PNG
(1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC |c:22|
Show InChI InChI=1S/C29H32N6O3/c1-37-24-15-18(14-22-16-32-29(31)34-28(22)30)13-20(27(24)38-2)11-12-25(36)35-26(19-7-3-4-8-19)23-10-6-5-9-21(23)17-33-35/h5-6,9-13,15-17,19,26H,3-4,7-8,14H2,1-2H3,(H4,30,31,32,34)/b12-11+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294207
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OC |c:22|
Show InChI InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294209
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2CCCO)c1OC |c:22|
Show InChI InChI=1S/C27H30N6O4/c1-36-23-14-17(13-20-15-30-27(29)32-26(20)28)12-18(25(23)37-2)9-10-24(35)33-22(8-5-11-34)21-7-4-3-6-19(21)16-31-33/h3-4,6-7,9-10,12,14-16,22,34H,5,8,11,13H2,1-2H3,(H4,28,29,30,32)/b10-9+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294210
PNG
(1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminop...)
Show SMILES CCCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |c:6|
Show InChI InChI=1S/C28H32N6O3/c1-4-5-10-23-22-9-7-6-8-20(22)17-32-34(23)25(35)12-11-19-13-18(15-24(36-2)26(19)37-3)14-21-16-31-28(30)33-27(21)29/h6-9,11-13,15-17,23H,4-5,10,14H2,1-3H3,(H4,29,30,31,33)/b12-11+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294211
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)
Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5|
Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50294208
PNG
(CHEMBL565059 | methyl 2-(2-(3-(5-((2,4-diaminopyri...)
Show SMILES COC(=O)C(C)(C)C1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |c:9|
Show InChI InChI=1S/C29H32N6O5/c1-29(2,27(37)40-5)25-21-9-7-6-8-19(21)16-33-35(25)23(36)11-10-18-12-17(14-22(38-3)24(18)39-4)13-20-15-32-28(31)34-26(20)30/h6-12,14-16,25H,13H2,1-5H3,(H4,30,31,32,34)/b11-10+
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of rat DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294203
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES CCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |c:4|
Show InChI InChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+
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n/an/a>2.70E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294217
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(CCC(=O)N2N=Cc3ccccc3C2C)c1OC |c:22|
Show InChI InChI=1S/C25H28N6O3/c1-15-20-7-5-4-6-18(20)14-29-31(15)22(32)9-8-17-10-16(12-21(33-2)23(17)34-3)11-19-13-28-25(27)30-24(19)26/h4-7,10,12-15H,8-9,11H2,1-3H3,(H4,26,27,28,30)
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Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50294214
PNG
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimet...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N2N=Cc3ccccc3C2c2ccccc2CN(C)C)c1OC |c:22|
Show InChI InChI=1S/C33H35N7O3/c1-39(2)20-24-10-6-8-12-27(24)30-26-11-7-5-9-23(26)19-37-40(30)29(41)14-13-22-15-21(17-28(42-3)31(22)43-4)16-25-18-36-33(35)38-32(25)34/h5-15,17-19,30H,16,20H2,1-4H3,(H4,34,35,36,38)/b14-13+
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n/an/a>4.20E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


Antimicrob Agents Chemother 51: 4447-52 (2007)


Article DOI: 10.1128/AAC.00628-07
BindingDB Entry DOI: 10.7270/Q25M65RK
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 7.70E+4n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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