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PubMed code 16750361

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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)


(Cryptosporidium hominis)
BDBM50031873
PNG
(5-Chloro-6-[(2,5-dimethoxy-phenylamino)-methyl]-qu...)
Show SMILES COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1
Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-4-6-13(25-2)12(7-10)21-8-9-3-5-11-14(15(9)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
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PubMed
n/an/a 6.5n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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 10n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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PubMed
n/an/a 80n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50082924
PNG
(6-(10,11-Dihydro-dibenzo[b,f]azepin-5-ylmethyl)-pt...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc34)cnc2n1
Show InChI InChI=1S/C21H19N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-8,11H,9-10,12H2,(H4,22,23,24,26,27)
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n/an/a 210n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50188084
PNG
(5-(1-(3,4,5-trimethoxyphenyl)propyl)pyrimidine-2,4...)
Show SMILES CCC(c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N
Show InChI InChI=1S/C16H22N4O3/c1-5-10(11-8-19-16(18)20-15(11)17)9-6-12(21-2)14(23-4)13(7-9)22-3/h6-8,10H,5H2,1-4H3,(H4,17,18,19,20)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
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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PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50188082
PNG
(5-(2-methyl-1-(3,4,5-trimethoxyphenyl)propyl)pyrim...)
Show SMILES COc1cc(cc(OC)c1OC)C(C(C)C)c1cnc(N)nc1N
Show InChI InChI=1S/C17H24N4O3/c1-9(2)14(11-8-20-17(19)21-16(11)18)10-6-12(22-3)15(24-5)13(7-10)23-4/h6-9,14H,1-5H3,(H4,18,19,20,21)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50082924
PNG
(6-(10,11-Dihydro-dibenzo[b,f]azepin-5-ylmethyl)-pt...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc34)cnc2n1
Show InChI InChI=1S/C21H19N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-8,11H,9-10,12H2,(H4,22,23,24,26,27)
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PubMed
n/an/a 1.19E+5n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50188083
PNG
(5-(1-(3,4,5-trimethoxyphenyl)ethyl)pyrimidine-2,4-...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)c1cnc(N)nc1N
Show InChI InChI=1S/C15H20N4O3/c1-8(10-7-18-15(17)19-14(10)16)9-5-11(20-2)13(22-4)12(6-9)21-3/h5-8H,1-4H3,(H4,16,17,18,19)
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n/an/a 3.40E+5n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%