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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'deiana' and Initial = 'l'   
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
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528941
PNG
(CHEMBL4470361)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cccc(c3)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)8-11-4-6-12(7-5-11)18(27)24-15-3-1-2-13(9-15)20(29)30/h1-7,9-10H,8H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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n/an/a 130n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528943
PNG
(CHEMBL4562561)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3C(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)
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n/an/a 260n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528948
PNG
(CHEMBL4451239)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3CC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
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n/an/a 260n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528946
PNG
(CHEMBL4459197)
Show SMILES COCc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C23H21N5O5/c1-33-11-13-4-7-16(22(31)32)17(9-13)26-20(29)14-5-2-12(3-6-14)8-15-10-25-19-18(15)21(30)28-23(24)27-19/h2-7,9-10H,8,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528945
PNG
(CHEMBL4565065)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3C(O)=O)C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
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n/an/a 460n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528940
PNG
(CHEMBL4544605)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccc(cc3)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)9-11-1-3-12(4-2-11)18(27)24-15-7-5-13(6-8-15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528958
PNG
(CHEMBL4476613)
Show SMILES COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528951
PNG
(CHEMBL4458803)
Show SMILES COc1ccc(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C22H19N5O5/c1-32-14-6-7-16(15(9-14)21(30)31)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528947
PNG
(CHEMBL4445927)
Show SMILES COc1ccc(CC(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
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n/an/a 800n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528950
PNG
(CHEMBL4454174)
Show SMILES NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528955
PNG
(CHEMBL4445309)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3-c3nnn[nH]3)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N9O2/c22-21-25-18-16(20(32)26-21)13(10-23-18)9-11-5-7-12(8-6-11)19(31)24-15-4-2-1-3-14(15)17-27-29-30-28-17/h1-8,10H,9H2,(H,24,31)(H,27,28,29,30)(H4,22,23,25,26,32)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528949
PNG
(CHEMBL4536417)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528957
PNG
(CHEMBL4570994)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C21H16N6O2/c22-10-14-3-1-2-4-16(14)25-19(28)13-7-5-12(6-8-13)9-15-11-24-18-17(15)20(29)27-21(23)26-18/h1-8,11H,9H2,(H,25,28)(H4,23,24,26,27,29)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528939
PNG
(CHEMBL4447254)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3CC(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528934
PNG
(CHEMBL4570248)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)NCc3ccccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528935
PNG
(CHEMBL4579109)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3CC(O)=O)C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528953
PNG
(CHEMBL4437270)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(CO)ccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H19N5O5/c23-22-26-18-17(20(30)27-22)14(9-24-18)7-11-1-4-13(5-2-11)19(29)25-16-8-12(10-28)3-6-15(16)21(31)32/h1-6,8-9,28H,7,10H2,(H,25,29)(H,31,32)(H4,23,24,26,27,30)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528944
PNG
(CHEMBL4591345)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(Cl)ccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528959
PNG
(CHEMBL4465849)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3CCC(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C23H21N5O4/c24-23-27-20-19(22(32)28-23)16(12-25-20)11-13-5-7-15(8-6-13)21(31)26-17-4-2-1-3-14(17)9-10-18(29)30/h1-8,12H,9-11H2,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528942
PNG
(CHEMBL4442032)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)NC3CCCCC3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h5-8,10,14-15H,1-4,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528936
PNG
(CHEMBL4447274)
Show SMILES COCc1cccc(C(O)=O)c1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
Show InChI InChI=1S/C23H21N5O5/c1-33-11-14-3-2-4-16(22(31)32)18(14)26-20(29)13-7-5-12(6-8-13)9-15-10-25-19-17(15)21(30)28-23(24)27-19/h2-8,10H,9,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528938
PNG
(CHEMBL4551599)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(\C=C\c4ccccc4C(O)=O)cc3)c2c(=O)[nH]1
Show InChI InChI=1S/C22H18N4O3/c23-22-25-19-18(20(27)26-22)16(12-24-19)11-14-7-5-13(6-8-14)9-10-15-3-1-2-4-17(15)21(28)29/h1-10,12H,11H2,(H,28,29)(H4,23,24,25,26,27)/b10-9+
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n/an/a 7.30E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528935
PNG
(CHEMBL4579109)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3CC(O)=O)C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33)
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n/an/a 9.10E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528948
PNG
(CHEMBL4451239)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3CC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528947
PNG
(CHEMBL4445927)
Show SMILES COc1ccc(CC(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528945
PNG
(CHEMBL4565065)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3C(O)=O)C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528939
PNG
(CHEMBL4447254)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3CC(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528943
PNG
(CHEMBL4562561)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(ccc3C(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528950
PNG
(CHEMBL4454174)
Show SMILES NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528949
PNG
(CHEMBL4536417)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528944
PNG
(CHEMBL4591345)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(Cl)ccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528958
PNG
(CHEMBL4476613)
Show SMILES COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528952
PNG
(CHEMBL4567826)
Show SMILES COc1cc(cc(c1)-c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(O)=O
Show InChI InChI=1S/C21H18N4O4/c1-29-16-8-13(7-14(9-16)20(27)28)12-4-2-11(3-5-12)6-15-10-23-18-17(15)19(26)25-21(22)24-18/h2-5,7-10H,6H2,1H3,(H,27,28)(H4,22,23,24,25,26)
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n/an/a 5.20E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528942
PNG
(CHEMBL4442032)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)NC3CCCCC3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h5-8,10,14-15H,1-4,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528946
PNG
(CHEMBL4459197)
Show SMILES COCc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
Show InChI InChI=1S/C23H21N5O5/c1-33-11-13-4-7-16(22(31)32)17(9-13)26-20(29)14-5-2-12(3-6-14)8-15-10-25-19-18(15)21(30)28-23(24)27-19/h2-7,9-10H,8,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528941
PNG
(CHEMBL4470361)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cccc(c3)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)8-11-4-6-12(7-5-11)18(27)24-15-3-1-2-13(9-15)20(29)30/h1-7,9-10H,8H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528954
PNG
(CHEMBL4565818)
Show SMILES COCCOc1cc(OC)cc(c1)-c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
Show InChI InChI=1S/C23H24N4O4/c1-29-7-8-31-19-11-16(10-18(12-19)30-2)15-5-3-14(4-6-15)9-17-13-25-21-20(17)22(28)27-23(24)26-21/h3-6,10-13H,7-9H2,1-2H3,(H4,24,25,26,27,28)
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n/an/a 9.70E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15B


(Rattus norvegicus)		BDBM50528937
PNG
(CHEMBL4584953)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)N3CCCCC3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O4/c21-20-23-16-15(17(26)24-20)13(10-22-16)9-11-4-6-12(7-5-11)18(27)25-8-2-1-3-14(25)19(28)29/h4-7,10,14H,1-3,8-9H2,(H,28,29)(H4,21,22,23,24,26)
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n/an/a 9.80E+4n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528938
PNG
(CHEMBL4551599)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(\C=C\c4ccccc4C(O)=O)cc3)c2c(=O)[nH]1
Show InChI InChI=1S/C22H18N4O3/c23-22-25-19-18(20(27)26-22)16(12-24-19)11-14-7-5-13(6-8-14)9-10-15-3-1-2-4-17(15)21(28)29/h1-10,12H,11H2,(H,28,29)(H4,23,24,25,26,27)/b10-9+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528940
PNG
(CHEMBL4544605)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccc(cc3)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)14(10-23-17)9-11-1-3-12(4-2-11)18(27)24-15-7-5-13(6-8-15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528936
PNG
(CHEMBL4447274)
Show SMILES COCc1cccc(C(O)=O)c1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
Show InChI InChI=1S/C23H21N5O5/c1-33-11-14-3-2-4-16(22(31)32)18(14)26-20(29)13-7-5-12(6-8-13)9-15-10-25-19-17(15)21(30)28-23(24)27-19/h2-8,10H,9,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528959
PNG
(CHEMBL4465849)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3CCC(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C23H21N5O4/c24-23-27-20-19(22(32)28-23)16(12-25-20)11-13-5-7-15(8-6-13)21(31)26-17-4-2-1-3-14(17)9-10-18(29)30/h1-8,12H,9-11H2,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
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n/an/a 1.14E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528934
PNG
(CHEMBL4570248)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)NCc3ccccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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n/an/a 1.19E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528957
PNG
(CHEMBL4570994)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C21H16N6O2/c22-10-14-3-1-2-4-16(14)25-19(28)13-7-5-12(6-8-13)9-15-11-24-18-17(15)20(29)27-21(23)26-18/h1-8,11H,9H2,(H,25,28)(H4,23,24,26,27,29)
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n/an/a 1.23E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528955
PNG
(CHEMBL4445309)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3ccccc3-c3nnn[nH]3)c2c(=O)[nH]1
Show InChI InChI=1S/C21H17N9O2/c22-21-25-18-16(20(32)26-21)13(10-23-18)9-11-5-7-12(8-6-11)19(31)24-15-4-2-1-3-14(15)17-27-29-30-28-17/h1-8,10H,9H2,(H,24,31)(H,27,28,29,30)(H4,22,23,25,26,32)
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n/an/a 1.59E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528953
PNG
(CHEMBL4437270)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc3cc(CO)ccc3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H19N5O5/c23-22-26-18-17(20(30)27-22)14(9-24-18)7-11-1-4-13(5-2-11)19(29)25-16-8-12(10-28)3-6-15(16)21(31)32/h1-6,8-9,28H,7,10H2,(H,25,29)(H,31,32)(H4,23,24,26,27,30)
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n/an/a 1.81E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528956
PNG
(CHEMBL4449452)
Show SMILES CN(C(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)c1ccccc1C(O)=O
Show InChI InChI=1S/C22H19N5O4/c1-27(16-5-3-2-4-15(16)21(30)31)20(29)13-8-6-12(7-9-13)10-14-11-24-18-17(14)19(28)26-22(23)25-18/h2-9,11H,10H2,1H3,(H,30,31)(H4,23,24,25,26,28)
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n/an/a 2.10E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528951
PNG
(CHEMBL4458803)
Show SMILES COc1ccc(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C22H19N5O5/c1-32-14-6-7-16(15(9-14)21(30)31)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
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n/an/a 2.22E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528952
PNG
(CHEMBL4567826)
Show SMILES COc1cc(cc(c1)-c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(O)=O
Show InChI InChI=1S/C21H18N4O4/c1-29-16-8-13(7-14(9-16)20(27)28)12-4-2-11(3-5-12)6-15-10-23-18-17(15)19(26)25-21(22)24-18/h2-5,7-10H,6H2,1H3,(H,27,28)(H4,22,23,24,25,26)
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n/an/a>5.00E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Cryptosporidium hominis)		BDBM50528937
PNG
(CHEMBL4584953)
Show SMILES Nc1nc2[nH]cc(Cc3ccc(cc3)C(=O)N3CCCCC3C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O4/c21-20-23-16-15(17(26)24-20)13(10-22-16)9-11-4-6-12(7-5-11)18(27)25-8-2-1-3-14(25)19(28)29/h4-7,10,14H,1-3,8-9H2,(H,28,29)(H4,21,22,23,24,26)
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n/an/a>5.00E+5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as subst...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111673
BindingDB Entry DOI: 10.7270/Q29Z98B8
More data for this
Ligand-Target Pair
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