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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50035631   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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n/an/a 8.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022282
PNG
(2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-yl...)
Show SMILES Nc1nc2NCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:30|
Show InChI InChI=1S/C22H23N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,15H,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,24,27,28,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022280
PNG
(4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-prop-2-...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C17H14N6O3/c1-2-7-23(12-5-3-10(4-6-12)16(25)26)9-11-8-19-14-13(20-11)15(24)22-17(18)21-14/h1,3-6,8H,7,9H2,(H,25,26)(H3,18,19,21,22,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50008291
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022283
PNG
(2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pterid...)
Show SMILES Nc1nc2NCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C22H25N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,13,15,25H,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,24,27,28,33)
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n/an/a>1.40E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/a 1.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022280
PNG
(4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-prop-2-...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C17H14N6O3/c1-2-7-23(12-5-3-10(4-6-12)16(25)26)9-11-8-19-14-13(20-11)15(24)22-17(18)21-14/h1,3-6,8H,7,9H2,(H,25,26)(H3,18,19,21,22,24)
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n/an/a>2.90E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022283
PNG
(2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pterid...)
Show SMILES Nc1nc2NCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C22H25N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,13,15,25H,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,24,27,28,33)
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n/an/a 3.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50008291
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)
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n/an/a 3.90E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022282
PNG
(2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-yl...)
Show SMILES Nc1nc2NCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:30|
Show InChI InChI=1S/C22H23N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,15H,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,24,27,28,33)
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n/an/a 5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 6.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase derived from Lactobacillus casei


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50022281
PNG
(2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)
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n/an/a 6.60E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50008291
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50022281
PNG
(2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50008291
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)
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n/an/a>3.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair