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Patent code US8853228

Compile Data Set for Download or QSAR
Found 67 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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
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n/an/a 2.40n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
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n/an/a 5.90n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM134283
PNG
(US8853228, F26M)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1c(C)cccc1C
Show InChI InChI=1S/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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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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM134287
PNG
(US8853228, 150)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
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n/an/a 12n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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=1S/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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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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM134286
PNG
(US8853228, 149)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccncc1
Show InChI InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
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n/an/a 19n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
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n/an/a 19n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM134288
PNG
(US8853228, 151)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccncc1
Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)8-4-6-14-5-3-7-16(13-14)15-9-11-23-12-10-15/h3,5,7,9-13H,2,6H2,1H3,(H4,21,22,24,25)
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n/an/a 20n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM134286
PNG
(US8853228, 149)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccncc1
Show InChI InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
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n/an/a 21n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)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 23n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM134290
PNG
(US8853228, 155)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
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n/an/a 23n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50429698
PNG
(CHEMBL2335418)
Show SMILES COc1cc(cc(c1)-c1ccncc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)
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n/an/a 26n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50329609
PNG
(5-(3-(biphenyl-3-yl)prop-1-ynyl)-6-ethylpyrimidine...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4/c1-2-19-18(20(22)25-21(23)24-19)13-7-9-15-8-6-12-17(14-15)16-10-4-3-5-11-16/h3-6,8,10-12,14H,2,9H2,1H3,(H4,22,23,24,25)
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n/an/a 26n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM134285
PNG
(US8853228, 146)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C23H24N4O/c1-4-20-18(22(24)27-23(25)26-20)12-10-15(2)19-14-17(11-13-21(19)28-3)16-8-6-5-7-9-16/h5-9,11,13-15H,4H2,1-3H3,(H4,24,25,26,27)
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n/an/a 26n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
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n/an/a 26n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM134287
PNG
(US8853228, 150)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50329609
PNG
(5-(3-(biphenyl-3-yl)prop-1-ynyl)-6-ethylpyrimidine...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4/c1-2-19-18(20(22)25-21(23)24-19)13-7-9-15-8-6-12-17(14-15)16-10-4-3-5-11-16/h3-6,8,10-12,14H,2,9H2,1H3,(H4,22,23,24,25)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM134288
PNG
(US8853228, 151)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccncc1
Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)8-4-6-14-5-3-7-16(13-14)15-9-11-23-12-10-15/h3,5,7,9-13H,2,6H2,1H3,(H4,21,22,24,25)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM134289
PNG
(US8853228, 154)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)10-4-7-14-6-3-8-15(12-14)16-9-5-11-23-13-16/h3,5-6,8-9,11-13H,2,7H2,1H3,(H4,21,22,24,25)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM134290
PNG
(US8853228, 155)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM134282
PNG
(US8853228, F2M)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1C
Show InChI InChI=1S/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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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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		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 42n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM134289
PNG
(US8853228, 154)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)10-4-7-14-6-3-8-15(12-14)16-9-5-11-23-13-16/h3,5-6,8-9,11-13H,2,7H2,1H3,(H4,21,22,24,25)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50329612
PNG
(6-ethyl-5-(3-(5-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)
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n/an/a 52n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50329612
PNG
(6-ethyl-5-(3-(5-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134287
PNG
(US8853228, 150)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
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n/an/a 61n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM134285
PNG
(US8853228, 146)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C23H24N4O/c1-4-20-18(22(24)27-23(25)26-20)12-10-15(2)19-14-17(11-13-21(19)28-3)16-8-6-5-7-9-16/h5-9,11,13-15H,4H2,1-3H3,(H4,24,25,26,27)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)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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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)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 97n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134285
PNG
(US8853228, 146)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C23H24N4O/c1-4-20-18(22(24)27-23(25)26-20)12-10-15(2)19-14-17(11-13-21(19)28-3)16-8-6-5-7-9-16/h5-9,11,13-15H,4H2,1-3H3,(H4,24,25,26,27)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50329612
PNG
(6-ethyl-5-(3-(5-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)
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University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134290
PNG
(US8853228, 155)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
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n/an/a 160n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50429698
PNG
(CHEMBL2335418)
Show SMILES COc1cc(cc(c1)-c1ccncc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)
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n/an/a 160n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(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 |r|
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 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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
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n/an/a 180n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		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 190n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134289
PNG
(US8853228, 154)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)10-4-7-14-6-3-8-15(12-14)16-9-5-11-23-13-16/h3,5-6,8-9,11-13H,2,7H2,1H3,(H4,21,22,24,25)
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n/an/a 290n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50329609
PNG
(5-(3-(biphenyl-3-yl)prop-1-ynyl)-6-ethylpyrimidine...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H20N4/c1-2-19-18(20(22)25-21(23)24-19)13-7-9-15-8-6-12-17(14-15)16-10-4-3-5-11-16/h3-6,8,10-12,14H,2,9H2,1H3,(H4,22,23,24,25)
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n/an/a 290n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
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n/an/a 300n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134286
PNG
(US8853228, 149)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccncc1
Show InChI InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
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n/an/a 330n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Streptococcus pyogenes)		BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
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n/an/a 350n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50429700
PNG
(CHEMBL2335416)
Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)
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n/an/a 400n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus)		BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
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n/an/a 410n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134288
PNG
(US8853228, 151)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccncc1
Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)8-4-6-14-5-3-7-16(13-14)15-9-11-23-12-10-15/h3,5,7,9-13H,2,6H2,1H3,(H4,21,22,24,25)
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n/an/a 520n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
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

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
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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n/an/a 1.25E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		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 |r|
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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n/an/a 1.36E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
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/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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 |r|
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 1.38E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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 |r|
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 1.38E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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 1.42E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50429698
PNG
(CHEMBL2335418)
Show SMILES COc1cc(cc(c1)-c1ccncc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...

US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
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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US Patent
n/an/a 1.70E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134282
PNG
(US8853228, F2M)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1C
Show InChI InChI=1S/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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n/an/a 2.77E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM134283
PNG
(US8853228, F26M)
Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1c(C)cccc1C
Show InChI InChI=1S/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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n/an/a 3.37E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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=1S/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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n/an/a 4.20E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		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 7.20E+3n/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)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%