Compile Data Set for Download or QSAR

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

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Thymidylate synthase (Mus musculus)	BDBM18771 ((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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Binding affinity against Thymidylate synthase was measured in vitro				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Binding affinity against Thymidylate synthase was measured in vitro				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50014480 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Concentration required for in vitro inhibition of thymidylate synthase				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM18771 ((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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Inhibitory activity against Dihydrofolate reductase in rat liver				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50014480 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Inhibitory activity against Dihydrofolate reductase in rat liver				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>2.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Inhibitory activity against Dihydrofolate reductase in rat liver				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 alpha (Homo sapiens (Human))	BDBM188514 (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 |r,c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.5	25
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 alpha (Homo sapiens (Human))	BDBM188512 ((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 |r,c:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
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 (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 |r,c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	25
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 ((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 |r,c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	25
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 Structure (crystal)
Glycogen synthase kinase-3 alpha (Homo sapiens (Human))	BDBM188511 ((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 |r,c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	25
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 alpha (Homo sapiens (Human))	BDBM60933 ((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 |r,t:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	25
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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM188512 ((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 |r,c:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	7.5	25
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 ((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 |r,c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	7.5	25
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 (US10137122, Compound 53 | US9096594, 54) Show SMILES COc1ccccc1C1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F |c:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	25
The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer 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 alpha (Homo sapiens (Human))	BDBM173197 (US10137122, Compound 53 | US9096594, 54) Show SMILES COc1ccccc1C1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F |c:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	25
The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer 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 alpha (Homo sapiens (Human))	BDBM188505 (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 |c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.5	25
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 alpha (Homo sapiens (Human))	BDBM188515 ((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 |r,c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	7.5	25
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 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006689 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006689 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of partially purified thymidylate synthase (TS)				J Med Chem 33: 3072-8 (1990) BindingDB Entry DOI: 10.7270/Q2QC02G1
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM18771 ((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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals 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) BindingDB Entry DOI: 10.7270/Q2K9385P
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM18771 ((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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM18771 ((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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Concentration required for in vitro inhibition of thymidylate synthase				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50004387 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 35: 2761-8 (1992) BindingDB Entry DOI: 10.7270/Q2K9385P
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM60933 ((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 |r,t:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	7.5	25
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 alpha (Homo sapiens (Human))	BDBM172196 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	25
The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer 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 alpha (Homo sapiens (Human))	BDBM188509 (BRD3937 | US10137122, Compound 22) Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |r,c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	7.5	25
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 alpha (Homo sapiens (Human))	BDBM188508 (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 |c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	7.5	25
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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 alpha (Homo sapiens (Human))	BDBM173196 (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 |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	7.5	25
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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition of partially purified L1210 thymidylate synthase (TS).				J Med Chem 34: 1594-605 (1991) BindingDB Entry DOI: 10.7270/Q22N52VQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition of partially purified L1210 thymidylate synthase (TS).				J Med Chem 34: 1594-605 (1991) BindingDB Entry DOI: 10.7270/Q22N52VQ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of partially purified thymidylate synthase (TS)				J Med Chem 33: 3072-8 (1990) BindingDB Entry DOI: 10.7270/Q2QC02G1
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Binding affinity against Thymidylate synthase was measured in vitro				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition of the compound against L1210 thymidylate synthase (TS)				J Med Chem 34: 2209-18 (1991) BindingDB Entry DOI: 10.7270/Q2D799D8
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase from L1210 cells				J Med Chem 35: 2321-7 (1992) BindingDB Entry DOI: 10.7270/Q2XW4HRJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50014501 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of partially purified thymidylate synthase (TS)				J Med Chem 33: 3072-8 (1990) BindingDB Entry DOI: 10.7270/Q2QC02G1
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50014506 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of partially purified thymidylate synthase (TS)				J Med Chem 33: 3072-8 (1990) BindingDB Entry DOI: 10.7270/Q2QC02G1
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50004381 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 35: 2761-8 (1992) BindingDB Entry DOI: 10.7270/Q2K9385P
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50006687 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM173196 (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 |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	7.5	25
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 (BRD3937 | US10137122, Compound 22) Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |r,c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	7.5	25
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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50014494 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM173196 (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 |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	25
The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer 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 alpha (Homo sapiens (Human))	BDBM188506 (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 |c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	7.5	25
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 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 35: 2761-8 (1992) BindingDB Entry DOI: 10.7270/Q2K9385P
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50004372 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 35: 2761-8 (1992) BindingDB Entry DOI: 10.7270/Q2K9385P
					More data for this Ligand-Target Pair

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