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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'bourne' and Initial = 'cr'   
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 (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)
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 (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)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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n/an/a 1.02E+5n/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


(Homo sapiens (Human))
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 1.10E+5n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human 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


(Homo sapiens (Human))
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 1.10E+5n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


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