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Compile Data Set for Download or QSAR

Found 497 hits with Last Name = 'bishop' and Initial = 'ja'   
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
Thymidylate synthase


(Mus musculus)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](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)/t19-/m0/s1
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PubMed
3.40n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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10n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014480
PNG
((S)-2-(4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methy...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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27n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](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)/t19-/m0/s1
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75n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50014480
PNG
((S)-2-(4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methy...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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2.25E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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>2.66E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188514
PNG
(4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(c1[C@]2(C)c1ccccc1)C(F)(F)F
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n/an/a 0.400n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188512
PNG
((R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluorom...)
Show SMILES COc1ccccc1[C@H]1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F
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n/an/a 3n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188514
PNG
(4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(c1[C@]2(C)c1ccccc1)C(F)(F)F
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n/an/a 4n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188515
PNG
((S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,4,6,7...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1
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n/an/a 5n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3
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n/an/a 7n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM60933
PNG
((S)-3,4,7,7-tetramethyl-4-phenyl-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@](C)(c12)c1ccccc1
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n/an/a 8n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014498
PNG
((S)-2-(4-(((2-amino-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188512
PNG
((R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluorom...)
Show SMILES COc1ccccc1[C@H]1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F
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n/an/a 10n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3
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n/an/a 11n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM173197
PNG
(US10137122, Compound 53 | US9096594, 54)
Show SMILES COc1ccccc1C1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F
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US Patent
n/an/a 12n/an/an/an/an/a25



The Broad Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM173197
PNG
(US10137122, Compound 53 | US9096594, 54)
Show SMILES COc1ccccc1C1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F
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US Patent
n/an/a 13n/an/an/an/an/a25



The Broad Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188505
PNG
(4-(2-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hex...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1F)C(=O)CC(C)(C)C3
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n/an/a 18n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188515
PNG
((S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,4,6,7...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1
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n/an/a 19n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


Article DOI: 10.1021/jm00090a024
BindingDB Entry DOI: 10.7270/Q2XW4HRJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](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)/t19-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](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)/t19-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase (TS) from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](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)/t19-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004387
PNG
(2-{4-[(2,4-Dichloro-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(Cl)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C25H20Cl2FN3O5/c1-2-9-31(13-14-3-6-20-17(10-14)18(26)12-22(27)29-20)15-4-5-16(19(28)11-15)24(34)30-21(25(35)36)7-8-23(32)33/h1,3-6,10-12,21H,7-9,13H2,(H,30,34)(H,32,33)(H,35,36)/t21-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM60933
PNG
((S)-3,4,7,7-tetramethyl-4-phenyl-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@](C)(c12)c1ccccc1
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n/an/a 26n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM172196
PNG
(US9090564, 10 | US9096594, 22)
Show SMILES Cc1nccc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
Show InChI InChI=1S/C24H21ClN4O2/c1-16-19(5-2-17-3-7-23(26)28-15-17)20(8-9-27-16)18-4-6-21(22(25)14-18)24(30)29-10-12-31-13-11-29/h3-4,6-9,14-15H,10-13H2,1H3,(H2,26,28)
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US Patent
n/an/a 27n/an/an/an/an/a25



The Broad Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188509
PNG
(BRD3937 | US10137122, Compound 22)
Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2
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n/an/a 28n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188508
PNG
(3,7,7-Trimethyl-4-(o-tolyl)-2,4,6,7,8,9-hexahydro-...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1C)C(=O)CC(C)(C)C3
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n/an/a 32n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014496
PNG
((S)-2-(2-fluoro-4-(((2-methoxy-4-oxo-3,4-dihydroqu...)
Show SMILES COc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O7/c1-3-10-30(13-14-4-7-19-17(11-14)23(34)29-25(28-19)37-2)15-5-6-16(18(26)12-15)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H,28,29,34)/t20-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2
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n/an/a 39n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012036
PNG
((S)-2-(5-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-3-10-29(13-15-4-6-18-17(11-15)22(32)27-14(2)26-18)16-5-7-19(25-12-16)23(33)28-20(24(34)35)8-9-21(30)31/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)/t20-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


Article DOI: 10.1021/jm00090a024
BindingDB Entry DOI: 10.7270/Q2XW4HRJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against L1210 thymidylate synthase (TS)


J Med Chem 34: 2209-18 (1991)


Article DOI: 10.1021/jm00111a042
BindingDB Entry DOI: 10.7270/Q2D799D8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014501
PNG
((S)-2-(2-fluoro-4-((2-fluoroethyl)((2-methyl-4-oxo...)
Show SMILES Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24F2N4O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-25)15-3-4-16(18(26)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014506
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C24H25FN4O6/c1-3-29(12-14-4-7-19-17(10-14)23(33)27-13(2)26-19)15-5-6-16(18(25)11-15)22(32)28-20(24(34)35)8-9-21(30)31/h4-7,10-11,20H,3,8-9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004381
PNG
(2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-...)
Show SMILES Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C25H22ClFN4O5/c1-2-9-31(13-14-3-6-20-17(10-14)18(26)12-22(28)29-20)15-4-5-16(19(27)11-15)24(34)30-21(25(35)36)7-8-23(32)33/h1,3-6,10-12,21H,7-9,13H2,(H2,28,29)(H,30,34)(H,32,33)(H,35,36)/t21-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2
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n/an/a 51n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188509
PNG
(BRD3937 | US10137122, Compound 22)
Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2
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n/an/a 54n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014497
PNG
((S)-2-(2-fluoro-4-(((2-(hydroxymethyl)-4-oxo-3,4-d...)
Show SMILES OCc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O7/c1-2-9-30(12-14-3-6-19-17(10-14)24(35)29-21(13-31)27-19)15-4-5-16(18(26)11-15)23(34)28-20(25(36)37)7-8-22(32)33/h1,3-6,10-11,20,31H,7-9,12-13H2,(H,28,34)(H,32,33)(H,36,37)(H,27,29,35)/t20-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014494
PNG
((S)-2-(2-fluoro-4-(((4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H21FN4O6/c1-2-9-29(12-14-3-6-19-17(10-14)22(32)27-13-26-19)15-4-5-16(18(25)11-15)23(33)28-20(24(34)35)7-8-21(30)31/h1,3-6,10-11,13,20H,7-9,12H2,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)/t20-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2
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US Patent
n/an/a 61n/an/an/an/an/a25



The Broad Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188506
PNG
(4-(3-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hex...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1cccc(F)c1)C(=O)CC(C)(C)C3
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n/an/a 62n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004395
PNG
(2-{4-[(2,4-Dichloro-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(Cl)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C25H21Cl2N3O5/c1-2-11-30(14-15-3-8-20-18(12-15)19(26)13-22(27)28-20)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50004372
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...)
Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C26H23ClFN3O5/c1-3-10-31(14-16-4-7-22-19(12-16)20(27)11-15(2)29-22)17-5-6-18(21(28)13-17)25(34)30-23(26(35)36)8-9-24(32)33/h1,4-7,11-13,23H,8-10,14H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair
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