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Compile Data Set for Download or QSAR

Found 156 hits of ph data with Target = 'Dihydrofolate Reductase (DHFR)'   
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)


(Candida albicans)
BDBM18043
PNG
(1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QU...)
Show SMILES CCC(CC)n1ccc2c1ccc1nc(N)nc(N)c21
Show InChI InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
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PubMed
n/an/a 4n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


Article DOI: 10.1021/jm0101444
BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18047
PNG
(5-[(4-TERT-BUTYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDI...)
Show SMILES CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
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n/an/a 8n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


Article DOI: 10.1021/jm0101444
BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18046
PNG
(5-((4-methylphenyl)thio)-quinazoline 2,4-diamine, ...)
Show SMILES Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a 23n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


Article DOI: 10.1021/jm0101444
BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18045
PNG
(5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE | 5-(phe...)
Show SMILES Nc1nc(N)c2c(Sc3ccccc3)cccc2n1
Show InChI InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
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n/an/a 34n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


Article DOI: 10.1021/jm0101444
BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM18048
PNG
(5-{[4-(4-MORPHOLINYL)PHENYL]SULFANYL}-2,4-QUINAZOL...)
Show SMILES Nc1nc(N)c2c(Sc3ccc(cc3)N3CCOCC3)cccc2n1
Show InChI InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
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n/an/a 130n/an/an/an/a6.430



GSK



Assay Description
IC50 is the concentration of inhibitor that decreases the velocity of the standard assay by 50%. The enzyme, NADPH, and varying concentrations of inh...


J Med Chem 44: 2928-32 (2001)


Article DOI: 10.1021/jm0101444
BindingDB Entry DOI: 10.7270/Q2XW4H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18071
PNG
(5-chloro-3-({4-[(2,4-diaminopyrimidin-5-yl)methyl]...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c([nH]c4ccc(Cl)cc34)C(=O)N(C)C)oc2c1OC
Show InChI InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
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8 -47.0 50n/an/an/an/a7.030



ARPIDA AG



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...


Interscience Conference on Antimicrobial Agents in Chemotherapy 1-1 (2006)


BindingDB Entry DOI: 10.7270/Q2959FTP
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Streptococcus pneumoniae)
BDBM18071
PNG
(5-chloro-3-({4-[(2,4-diaminopyrimidin-5-yl)methyl]...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c([nH]c4ccc(Cl)cc34)C(=O)N(C)C)oc2c1OC
Show InChI InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
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27 -43.9 50n/an/an/an/a7.030



ARPIDA AG



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...


Interscience Conference on Antimicrobial Agents in Chemotherapy 1-1 (2006)


BindingDB Entry DOI: 10.7270/Q2959FTP
More data for this
Ligand-Target Pair
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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40 -42.9 600n/an/an/an/a7.030



ARPIDA AG



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...


Interscience Conference on Antimicrobial Agents in Chemotherapy 1-1 (2006)


BindingDB Entry DOI: 10.7270/Q2959FTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Streptococcus pneumoniae)
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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240 -38.4 3.00E+3n/an/an/an/a7.030



ARPIDA AG



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...


Interscience Conference on Antimicrobial Agents in Chemotherapy 1-1 (2006)


BindingDB Entry DOI: 10.7270/Q2959FTP
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18054
PNG
(3-[(benzylsulfanyl)methanimidoyl]guanidine | amidi...)
Show SMILES NC(=N)NC(=N)SCc1ccccc1
Show InChI InChI=1S/C9H12N4S/c10-8(11)13-9(12)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,10,11,12,13)
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n/an/a 3.46E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18055
PNG
(3-({[(4-methoxyphenyl)methyl]sulfanyl}methanimidoy...)
Show SMILES COc1ccc(CSC(=N)NC(N)=N)cc1
Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-7(3-5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
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n/an/a 3.30E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18056
PNG
(3-({[(3,4-dichlorophenyl)methyl]sulfanyl}methanimi...)
Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C9H10Cl2N4S/c10-6-2-1-5(3-7(6)11)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
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n/an/a 3.70E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18057
PNG
(3-({[(4-methylphenyl)methyl]sulfanyl}methanimidoyl...)
Show SMILES Cc1ccc(CSC(=N)NC(N)=N)cc1
Show InChI InChI=1S/C10H14N4S/c1-7-2-4-8(5-3-7)6-15-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
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n/an/a 1.26E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18058
PNG
(3-[({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)me...)
Show SMILES NC(=N)NC(=N)SCc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-6(2-4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
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n/an/a 1.30E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18059
PNG
(3-({[(4-chlorophenyl)methyl]sulfanyl}methanimidoyl...)
Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)cc1
Show InChI InChI=1S/C9H11ClN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)
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n/an/a 1.42E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18060
PNG
(3-({[(4-fluorophenyl)methyl]sulfanyl}methanimidoyl...)
Show SMILES NC(=N)NC(=N)SCc1ccc(F)cc1
Show InChI InChI=1S/C9H11FN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)
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n/an/a 2.49E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18061
PNG
(3-({[(4-nitrophenyl)methyl]sulfanyl}methanimidoyl)...)
Show SMILES NC(=N)NC(=N)SCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
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n/an/a 3.51E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18062
PNG
(3-({[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}meth...)
Show SMILES NC(=N)NC(=N)SCc1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C9H11N5O3S/c10-8(11)13-9(12)18-4-5-3-6(14(16)17)1-2-7(5)15/h1-3,15H,4H2,(H5,10,11,12,13)
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n/an/a 1.51E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18063
PNG
(3-[({[2-(trifluoromethyl)phenyl]methyl}sulfanyl)me...)
Show SMILES NC(=N)NC(=N)SCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
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PubMed
n/an/a 4.06E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18064
PNG
(3-[({[3,5-bis(trifluoromethyl)phenyl]methyl}sulfan...)
Show SMILES NC(=N)NC(=N)SCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C11H10F6N4S/c12-10(13,14)6-1-5(2-7(3-6)11(15,16)17)4-22-9(20)21-8(18)19/h1-3H,4H2,(H5,18,19,20,21)
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n/an/a 5.60E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18065
PNG
(3-({[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}methanim...)
Show SMILES NC(=N)NC(=N)SC\C=C\c1ccccc1
Show InChI InChI=1S/C11H14N4S/c12-10(13)15-11(14)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H5,12,13,14,15)/b7-4+
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n/an/a 1.98E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18066
PNG
(3-({[(6-chloropyridin-3-yl)methyl]sulfanyl}methani...)
Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)nc1
Show InChI InChI=1S/C8H10ClN5S/c9-6-2-1-5(3-13-6)4-15-8(12)14-7(10)11/h1-3H,4H2,(H5,10,11,12,14)
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n/an/a 3.47E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18067
PNG
(3-({[(3-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES NC(=N)NC(=N)SCc1cccc(CSC(=N)NC(N)=N)c1
Show InChI InChI=1S/C12H18N8S2/c13-9(14)19-11(17)21-5-7-2-1-3-8(4-7)6-22-12(18)20-10(15)16/h1-4H,5-6H2,(H5,13,14,17,19)(H5,15,16,18,20)
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n/an/a 75n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
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 7.73E+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 (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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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 (DHFR)


(Escherichia coli)
BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1
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 7n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
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 7n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
More data for this
Ligand-Target Pair
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
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 7n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
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 7n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Streptococcus pneumoniae)
BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1
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 8n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Streptococcus pneumoniae)
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 75n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM18070
PNG
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1
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 2.40E+3n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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 4.30E+4n/an/an/an/a7.030



GSK



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...


Bioorg Med Chem Lett 13: 4217-21 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.023
BindingDB Entry DOI: 10.7270/Q2DZ06K3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18049
PNG
(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
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n/an/a 75n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
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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n/an/a 3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18051
PNG
(3-({[(3-methoxyphenyl)methyl]sulfanyl}methanimidoy...)
Show SMILES COc1cccc(CSC(=N)NC(N)=N)c1
Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-3-7(5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
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n/an/a 3.80E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18052
PNG
(3-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)me...)
Show SMILES NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
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n/an/a 4.30E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18053
PNG
(3-({[(3-nitrophenyl)methyl]sulfanyl}methanimidoyl)...)
Show SMILES NC(=N)NC(=N)SCc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
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n/an/a 1.89E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...


J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
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 1.40E+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)
BDBM18485
PNG
(5-[2-(3,4,5-trimethoxyphenyl)ethynyl]pyrimidine-2,...)
Show SMILES COc1cc(cc(OC)c1OC)C#Cc1cnc(N)nc1N
Show InChI InChI=1S/C15H16N4O3/c1-20-11-6-9(7-12(21-2)13(11)22-3)4-5-10-8-18-15(17)19-14(10)16/h6-8H,1-3H3,(H4,16,17,18,19)
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n/an/a>1.00E+6n/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)
BDBM18486
PNG
(5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin...)
Show SMILES COc1cc(\C=C\c2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C15H18N4O3/c1-20-11-6-9(7-12(21-2)13(11)22-3)4-5-10-8-18-15(17)19-14(10)16/h4-8H,1-3H3,(H4,16,17,18,19)/b5-4+
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n/an/a>1.00E+6n/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)
BDBM18487
PNG
(5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin...)
Show SMILES COc1cc(\C=C/c2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C15H18N4O3/c1-20-11-6-9(7-12(21-2)13(11)22-3)4-5-10-8-18-15(17)19-14(10)16/h4-8H,1-3H3,(H4,16,17,18,19)/b5-4-
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n/an/a>1.00E+6n/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)
BDBM18488
PNG
(5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrimidine-2,4-...)
Show SMILES COc1cc(CCc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C15H20N4O3/c1-20-11-6-9(7-12(21-2)13(11)22-3)4-5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
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n/an/a>1.00E+6n/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)
BDBM18489
PNG
(5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimi...)
Show SMILES COc1cc(CC#Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C16H18N4O3/c1-21-12-7-10(8-13(22-2)14(12)23-3)5-4-6-11-9-19-16(18)20-15(11)17/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
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n/an/a 8.61E+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)
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)
BDBM18491
PNG
(5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimid...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1cnc(N)nc1N
Show InChI InChI=1S/C17H20N4O3/c1-10(5-6-11-9-20-17(19)21-16(11)18)12-7-13(22-2)15(24-4)14(8-12)23-3/h7-10H,1-4H3,(H4,18,19,20,21)
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n/an/a 5.30E+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)
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)
BDBM18493
PNG
(3-(2,4-diaminopyrimidin-5-yl)-1-(3,4,5-trimethoxyp...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1cnc(N)nc1N
Show InChI InChI=1S/C16H18N4O4/c1-22-12-6-10(7-13(23-2)14(12)24-3)11(21)5-4-9-8-19-16(18)20-15(9)17/h6-8,11,21H,1-3H3,(H4,17,18,19,20)
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n/an/a 1.94E+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)


(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)


(Cryptosporidium hominis)
BDBM18495
PNG
(5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1...)
Show SMILES COC(C#Cc1cnc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C17H20N4O4/c1-22-12(6-5-10-9-20-17(19)21-16(10)18)11-7-13(23-2)15(25-4)14(8-11)24-3/h7-9,12H,1-4H3,(H4,18,19,20,21)
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n/an/a 1.33E+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
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