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13 molecules are shown

Wt: 328.3
BDBM18490
Wt: 342.3
BDBM18492
Wt: 344.3
BDBM18494
Wt: 358.4
BDBM25818
Wt: 372.4
BDBM25819
Wt: 386.4
BDBM25820
Wt: 284.3
BDBM26517
Wt: 298.3
BDBM26518
Wt: 312.3
BDBM26519
Wt: 386.4
BDBM50298801
Wt: 414.5
BDBM50298802
Wt: 356.4
BDBM50298803
Wt: 356.4
BDBM50329608

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 112 hits for monomerid = 18490,18492,18494,25818,25819,25820,26517,26518,26519,50298801,50298802,50298803,50329608   
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)


(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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PubMed
300n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM26518
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-methyl...)
Show SMILES COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
Show InChI InChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
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360n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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1.25E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM25818
PNG
(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
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)
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2.66E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50298803
PNG
((+/-)-6-methyl-5-(3-(3,4,5-trimethoxyphenyl)pent-1...)
Show SMILES CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)
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3.37E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50329608
PNG
(6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
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4.28E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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4.89E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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1.02E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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n/an/a 1.02E+4n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 169n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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n/an/a 1.41E+5n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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n/an/a 880n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 120n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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n/an/a 9.10E+3n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25818
PNG
(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
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)
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n/an/a 1.80n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
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n/an/a 2.10n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
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n/an/a 2.10n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25818
PNG
(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
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)
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n/an/a 1.70E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
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n/an/a 1.36E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
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PubMed
n/an/a 1.25E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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n/an/a 3.70E+3n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 3.03E+4n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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n/an/a 1.45E+4n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM26517
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]pyrimidin...)
Show SMILES COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19)
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n/an/a 1.70E+3n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM26518
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-methyl...)
Show SMILES COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
Show InChI InChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
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n/an/a 1.30E+3n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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n/an/a 890n/an/an/an/a7.025



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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n/an/a 400n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 1.38E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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n/an/a 5.71E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26517
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]pyrimidin...)
Show SMILES COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19)
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26518
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-methyl...)
Show SMILES COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
Show InChI InChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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n/an/a 1.28E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH oxidation at an absorbance of 340 nm over several minutes. All...


J Med Chem 51: 7532-40 (2008)


Article DOI: 10.1021/jm800776a
BindingDB Entry DOI: 10.7270/Q2P8496H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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n/an/a 400n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 1.38E+3n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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n/an/a 5.71E+3n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26517
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]pyrimidin...)
Show SMILES COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19)
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n/an/a 3.20E+3n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26518
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-methyl...)
Show SMILES COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
Show InChI InChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
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n/an/a 1.30E+3n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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n/an/a 1.28E+3n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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n/an/a 17n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 25n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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n/an/a 39n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM26517
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]pyrimidin...)
Show SMILES COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19)
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n/an/a 21n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM26518
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-methyl...)
Show SMILES COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
Show InChI InChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
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n/an/a 32n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM26519
PNG
(5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
Show InChI InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
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n/an/a 8.20n/an/an/an/an/a25



University of Connecticut



Assay Description
Enzyme inhibition assay using CgDHFR and hDHFR performed at 25 degree Celsius by monitoring the rate of enzyme-dependent NADPH oxidation at an absorb...


Chem Biol 15: 990-6 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.013
BindingDB Entry DOI: 10.7270/Q290228K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM50298801
PNG
((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...)
Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)
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n/an/a 0.550n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM25818
PNG
(5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
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)
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n/an/a 7.30n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
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n/an/a 7.30n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
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n/an/a 5.5n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM50298802
PNG
((+/-)-5-(3-(4'-tert-butyl-5-methoxybiphenyl-3-yl)b...)
Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C(C)(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C26H30N4O/c1-16(7-12-23-17(2)29-25(28)30-24(23)27)19-13-20(15-22(14-19)31-6)18-8-10-21(11-9-18)26(3,4)5/h8-11,13-16H,1-6H3,(H4,27,28,29,30)
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n/an/a 10n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50298801
PNG
((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...)
Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)
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n/an/a 750n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
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