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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 2205   
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


(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
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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Article
PubMed
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)


(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
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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PDB
Article
PubMed
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
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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Article
PubMed
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


(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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Article
PubMed
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
3D
3D Structure (crystal)
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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KEGG

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PDB
Article
PubMed
n/an/a 7.73E+4n/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))
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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PDB
Article
PubMed
n/an/a 1.62E+6n/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)