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16 similar compounds to monomer 50335530

Compile data set for download or QSAR
Wt: 550.6
BDBM50294216
Wt: 472.5
BDBM50294203
Wt: 534.6
BDBM50294204
Wt: 526.6
BDBM50294205
Wt: 512.6
BDBM50294206
Wt: 520.5
BDBM50294207
Wt: 544.6
BDBM50294208
Wt: 502.5
BDBM50294209
Wt: 500.5
BDBM50294210
Wt: 472.5
BDBM50294211
Wt: 619.7
BDBM50294212
Wt: 536.5
BDBM50294213
Wt: 577.6
BDBM50294214
Wt: 552.5
BDBM50336512
Wt: 472.5
BDBM50335532
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 50294216,50294203,50294204,50294205,50294206,50294207,50294208,50294209,50294210,50294211,50294212,50294213,50294214,50336512,50335532   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
Show InChI InChI=1/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
Show InChI InChI=1/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-/s2
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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


(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
Show InChI InChI=1/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 2.50E+4n/an/an/an/an/an/a



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))
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
Show InChI InChI=1/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 2.50E+4n/an/an/an/an/an/a



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
Show InChI InChI=1/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 2.50E+4n/an/an/an/an/an/a



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
Show InChI InChI=1/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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n/an/a 2.50E+4n/an/an/an/an/an/a



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
Show InChI InChI=1/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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n/an/a 2.50E+4n/an/an/an/an/an/a



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
Show InChI InChI=1/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 2.50E+4n/an/an/an/an/an/a



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
Show InChI InChI=1/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 2.50E+4n/an/an/an/an/an/a



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))
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
Show InChI InChI=1/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))
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
Show InChI InChI=1/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


(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
Show InChI InChI=1/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


(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
Show InChI InChI=1/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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n/an/a>2.30E+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
Show InChI InChI=1/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
Show InChI InChI=1/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))
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
Show InChI InChI=1/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))
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
Show InChI InChI=1/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))
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
Show InChI InChI=1/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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n/an/a 8.13E+5n/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))
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
Show InChI InChI=1/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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n/an/a>2.50E+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
Show InChI InChI=1/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))
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
Show InChI InChI=1/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 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))
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
Show InChI InChI=1/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 (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
Show InChI InChI=1/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
Show InChI InChI=1/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-/s2
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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


(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
Show InChI InChI=1/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
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
Show InChI InChI=1/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)
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
Show InChI InChI=1/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-/s2
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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)


(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
Show InChI InChI=1/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-/s2
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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


(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
Show InChI InChI=1/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 2.50E+4n/an/an/an/an/an/a



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
Show InChI InChI=1/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 2.50E+4n/an/an/an/an/an/a



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