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Found 46 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase (DHFR)' AND taxid = 5807   
Target
(Institution)
LigandTarget
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)
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](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)/t14-/m0/s1
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Article
PubMed
n/an/a 1.10n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](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)/t14-/m0/s1
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US Patent
n/an/a 1.10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

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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Article
PubMed
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...


Citation and Details
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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US Patent
n/an/a 1.80n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

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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PubMed
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...


Citation and Details
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...


Citation and Details
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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US Patent
n/an/a 2.10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

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/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
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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n/an/a 6.5n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25824
PNG
(5-{3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1...)
Show SMILES COc1cc(ccc1-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)
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PubMed
n/an/a 7.40n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM134283
PNG
(US8853228, F26M)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1c(C)cccc1C
Show InChI InChI=1/C24H26N4O/c1-14(9-11-20-17(4)27-24(26)28-23(20)25)19-12-10-18(13-21(19)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)
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US Patent
n/an/a 7.40n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25821
PNG
(5-(3-{3-[2,6-bis(propan-2-yl)phenyl]-5-methoxyphen...)
Show SMILES COc1cc(cc(c1)-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)23-9-8-10-24(17(3)4)26(23)21-13-20(14-22(15-21)33-7)18(5)11-12-25-19(6)31-28(30)32-27(25)29/h8-10,13-18H,1-7H3,(H4,29,30,31,32)
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n/an/a 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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25821
PNG
(5-(3-{3-[2,6-bis(propan-2-yl)phenyl]-5-methoxyphen...)
Show SMILES COc1cc(cc(c1)-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)23-9-8-10-24(17(3)4)26(23)21-13-20(14-22(15-21)33-7)18(5)11-12-25-19(6)31-28(30)32-27(25)29/h8-10,13-18H,1-7H3,(H4,29,30,31,32)
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US Patent
n/an/a 10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25825
PNG
(5-(3-{4-[2,6-bis(propan-2-yl)phenyl]-3-methoxyphen...)
Show SMILES COc1cc(ccc1-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)21-9-8-10-22(17(3)4)26(21)24-14-12-20(15-25(24)33-7)18(5)11-13-23-19(6)31-28(30)32-27(23)29/h8-10,12,14-18H,1-7H3,(H4,29,30,31,32)
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PubMed
n/an/a 16n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM134284
PNG
(US8853228, F26I)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1c(cccc1C(C)C)C(C)C
Show InChI InChI=1/C28H34N4O/c1-16(2)21-9-8-10-22(17(3)4)26(21)20-12-14-23(25(15-20)33-7)18(5)11-13-24-19(6)31-28(30)32-27(24)29/h8-10,12,14-18H,1-7H3,(H4,29,30,31,32)
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US Patent
n/an/a 16n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50329607
PNG
(5-(3-(3-methoxybiphenyl-4-yl)but-1-ynyl)-6-methylp...)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 19n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25822
PNG
(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 19n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25827
PNG
(5-[(3S)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@H](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)/t14-/m1/s1
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n/an/a 30n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25827
PNG
(5-[(3S)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@H](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)/t14-/m1/s1
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US Patent
n/an/a 30n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25823
PNG
(5-{3-[3-methoxy-4-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(ccc1-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-11-19-16(3)26-23(25)27-22(19)24)17-10-12-20(21(13-17)28-4)18-8-6-5-7-15(18)2/h5-8,10,12-14H,1-4H3,(H4,24,25,26,27)
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PubMed
n/an/a 36n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM134282
PNG
(US8853228, F2M)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1C
Show InChI InChI=1/C23H24N4O/c1-14-7-5-6-8-18(14)17-10-12-19(21(13-17)28-4)15(2)9-11-20-16(3)26-23(25)27-22(20)24/h5-8,10,12-13,15H,1-4H3,(H4,24,25,26,27)
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US Patent
n/an/a 36n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18497
PNG
(6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H](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)/t10-/m0/s1
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n/an/a 38n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18497
PNG
(6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H](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)/t10-/m0/s1
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n/an/a 38n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50058024
PNG
(CHEMBL2426247)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/s2
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n/an/a 49n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of DHFR activity of Cryptosporidium hominis bifunctional dihydrofolate reductase-thymidylate synthase assessed as reduction in NADPH oxida...


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18497
PNG
(6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H](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)/t10-/m0/s1
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US Patent
n/an/a 169n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50058024
PNG
(CHEMBL2426247)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/s2
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n/an/a 380n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase activity of Cryptosporidium hominis bifunctional dihydrofolate reductase-thymidylate synthase assessed as reductio...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18498
PNG
(6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H](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)/t10-/m1/s1
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n/an/a 1.91E+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...


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18496
PNG
(5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1...)
Show SMILES COC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)
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n/an/a 5.00E+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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Citation and Details
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...


Citation and Details
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


Citation and Details
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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n/an/a 1.19E+5n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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


Citation and Details
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...


Citation and Details
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


Citation and Details
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...


Citation and Details
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+
PDB
MMDB

KEGG

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PC sid
UniChem

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Article
PubMed
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...


Citation and Details
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-
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair