Compile Data Set for Download or QSAR

Found 1558 hits with Last Name = 'bavetsias' and Initial = 'v'   

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)	BDBM50049168 ((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...) Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C32H34FN5O9/c1-4-12-38(16-19-14-22-26(13-17(19)2)34-18(3)35-30(22)43)20-8-9-21(23(33)15-20)29(42)37-25(32(46)47)10-11-27(39)36-24(31(44)45)6-5-7-28(40)41/h1,8-9,13-15,24-25H,5-7,10-12,16H2,2-3H3,(H,36,39)(H,37,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity of the compound against L1210 Thymidylate synthase.				J Med Chem 39: 73-85 (1996) Article DOI: 10.1021/jm950471+ BindingDB Entry DOI: 10.7270/Q2WH2P2S
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50403879 (CHEMBL320217) Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088159 (4-[3-Carboxy-1-(1H-tetrazol-5-yl)-propylcarbamoyl]...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088159 (4-[3-Carboxy-1-(1H-tetrazol-5-yl)-propylcarbamoyl]...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408128 (CHEMBL30179) Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(CC#C)[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C34H34FN5O9/c1-5-13-39(18-21-16-24-27(15-19(21)3)36-20(4)37-32(24)46)22-7-8-23(25(35)17-22)31(45)38-26(9-11-29(41)42)33(47)40(14-6-2)28(34(48)49)10-12-30(43)44/h1-2,7-8,15-17,26,28H,9-14,18H2,3-4H3,(H,38,45)(H,41,42)(H,43,44)(H,48,49)(H,36,37,46)/t26-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088168 (2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50403876 (CHEMBL323098) Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408130 (CHEMBL35926) Show SMILES CCN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O Show InChI InChI=1S/C33H36FN5O9/c1-5-13-38(17-20-15-23-26(14-18(20)3)35-19(4)36-31(23)45)21-7-8-22(24(34)16-21)30(44)37-25(9-11-28(40)41)32(46)39(6-2)27(33(47)48)10-12-29(42)43/h1,7-8,14-16,25,27H,6,9-13,17H2,2-4H3,(H,37,44)(H,40,41)(H,42,43)(H,47,48)(H,35,36,45)/t25-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088161 (2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088161 (2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50403877 (CHEMBL103105) Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088164 ((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088164 ((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408876 (CHEMBL434602) Show SMILES CN([C@H](CCC(O)=O)C(O)=O)C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O Show InChI InChI=1S/C33H35N5O9/c1-4-15-38(26-11-7-20-16-25-23(17-22(20)26)31(43)35-18(2)34-25)21-8-5-19(6-9-21)30(42)36-24(32(44)45)10-13-28(39)37(3)27(33(46)47)12-14-29(40)41/h1,5-6,8-9,16-17,24,26-27H,7,10-15H2,2-3H3,(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,26?,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50049159 ((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...) Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity of the compound against L1210 Thymidylate synthase.				J Med Chem 39: 73-85 (1996) Article DOI: 10.1021/jm950471+ BindingDB Entry DOI: 10.7270/Q2WH2P2S
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50513361 (CHEMBL4567766) Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2cccc(c2)-c2cccnc2)cn1 Show InChI InChI=1S/C28H27N7O/c36-28-25-6-11-30-27(26(25)31-19-32-28)35-18-20(16-33-35)7-12-34-13-8-21(9-14-34)22-3-1-4-23(15-22)24-5-2-10-29-17-24/h1-6,10-11,15-19,21H,7-9,12-14H2,(H,31,32,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM5B (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50513345 (CHEMBL4438830) Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM5B (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408872 (CHEMBL58548) Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(O)=O Show InChI InChI=1S/C30H31N5O7/c1-4-13-35(25-11-7-19-14-24-22(15-21(19)25)28(38)33-17(3)32-24)20-8-5-18(6-9-20)27(37)34-23(30(41)42)10-12-26(36)31-16(2)29(39)40/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,36)(H,34,37)(H,39,40)(H,41,42)(H,32,33,38)/t16-,23+,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408122 (CHEMBL37106) Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O Show InChI InChI=1S/C32H34FN5O9/c1-5-12-38(16-19-14-22-25(13-17(19)2)34-18(3)35-30(22)44)20-6-7-21(23(33)15-20)29(43)36-24(8-10-27(39)40)31(45)37(4)26(32(46)47)9-11-28(41)42/h1,6-7,13-15,24,26H,8-12,16H2,2-4H3,(H,36,43)(H,39,40)(H,41,42)(H,46,47)(H,34,35,44)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408871 (CHEMBL60700) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnn(CC(O)=O)n4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-35-37(34-25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50049170 ((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...) Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-20-15-22-25(14-17(20)2)32-18(3)33-29(22)41)21-7-5-19(6-8-21)28(40)35-24(31(44)45)9-11-26(37)34-23(30(42)43)10-12-27(38)39/h1,5-8,14-15,23-24H,9-13,16H2,2-3H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50513345 (CHEMBL4438830) Show SMILES CN(C)CCc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM4A (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Mus musculus)	BDBM50408877 (CHEMBL412127) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CCCC(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C31H32N8O6/c1-3-14-38(26-12-8-20-16-25-23(17-22(20)26)30(43)33-18(2)32-25)21-9-6-19(7-10-21)29(42)34-24(31(44)45)11-13-27-35-36-37-39(27)15-4-5-28(40)41/h1,6-7,9-10,16-17,24,26H,4-5,8,11-15H2,2H3,(H,34,42)(H,40,41)(H,44,45)(H,32,33,43)/t24-,26?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 0.9, 2.0				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408135 (CHEMBL288666) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(41)32-17(2)31-22)20-7-5-19(6-8-20)27(40)33-23(10-12-25(36)37)29(42)34-24(30(43)44)11-13-26(38)39/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,40)(H,34,42)(H,36,37)(H,38,39)(H,43,44)(H,31,32,41)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50513360 (CHEMBL4573390) Show SMILES CC1(CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1)c1cccc(Cl)c1 Show InChI InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM5B (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50151923 (CHEMBL3774537) Show SMILES Clc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H23ClN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM5B (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Mus musculus)	BDBM50403878 (CHEMBL320651) Show SMILES Cc1nc2cc3CC[C@@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088157 (2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclop...) Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1 Show InChI InChI=1S/C30H31N9O5/c1-4-13-39(25-11-7-19-14-24-22(15-21(19)25)29(42)33-17(3)32-24)20-8-5-18(6-9-20)28(41)34-23(30(43)44)10-12-26(40)31-16(2)27-35-37-38-36-27/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23+,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408874 (CHEMBL299062) Show SMILES C[C@@H](NC(=O)Cn1nnnc1CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(O)=O Show InChI InChI=1S/C32H33N9O7/c1-4-13-40(26-11-7-20-14-25-23(15-22(20)26)30(44)35-18(3)34-25)21-8-5-19(6-9-21)29(43)36-24(32(47)48)10-12-27-37-38-39-41(27)16-28(42)33-17(2)31(45)46/h1,5-6,8-9,14-15,17,24,26H,7,10-13,16H2,2-3H3,(H,33,42)(H,36,43)(H,45,46)(H,47,48)(H,34,35,44)/t17-,24+,26?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50088169 (4-(2-Benzenesulfonylamino-1-methyl-2-oxo-ethylcarb...) Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(=O)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C36H36N6O8S/c1-4-18-42(31-16-12-24-19-30-28(20-27(24)31)35(46)39-22(3)38-30)25-13-10-23(11-14-25)34(45)40-29(36(47)48)15-17-32(43)37-21(2)33(44)41-51(49,50)26-8-6-5-7-9-26/h1,5-11,13-14,19-21,29,31H,12,15-18H2,2-3H3,(H,37,43)(H,40,45)(H,41,44)(H,47,48)(H,38,39,46)/t21-,29+,31?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408873 (CHEMBL292920) Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-34-35-37(25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 2.4,1.8				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408875 (CHEMBL57549) Show SMILES CCC[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1 Show InChI InChI=1S/C32H35N9O5/c1-4-6-24(29-37-39-40-38-29)35-28(42)14-12-25(32(45)46)36-30(43)19-7-10-21(11-8-19)41(15-5-2)27-13-9-20-16-26-23(17-22(20)27)31(44)34-18(3)33-26/h2,7-8,10-11,16-17,24-25,27H,4,6,9,12-15H2,1,3H3,(H,35,42)(H,36,43)(H,45,46)(H,33,34,44)(H,37,38,39,40)/t24-,25+,27?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408136 (CHEMBL291084) Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O Show InChI InChI=1S/C32H35N5O9/c1-5-14-37(17-21-16-23-25(15-18(21)2)33-19(3)34-30(23)43)22-8-6-20(7-9-22)29(42)35-24(10-12-27(38)39)31(44)36(4)26(32(45)46)11-13-28(40)41/h1,6-9,15-16,24,26H,10-14,17H2,2-4H3,(H,35,42)(H,38,39)(H,40,41)(H,45,46)(H,33,34,43)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50028408 ((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...) 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-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for binding affinity against thymidylate synthase(TS)				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50513344 (CHEMBL4447515) Show SMILES Fc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H23FN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM5B (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50151923 (CHEMBL3774537) Show SMILES Clc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H23ClN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM4A (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Mus musculus)	BDBM50408129 (CHEMBL289749) Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O)c(F)c1 Show InChI InChI=1S/C30H34FN5O9/c1-15-11-23-20(28(42)33-16(2)32-23)12-17(15)14-35(3)18-5-6-19(21(31)13-18)27(41)34-22(7-9-25(37)38)29(43)36(4)24(30(44)45)8-10-26(39)40/h5-6,11-13,22,24H,7-10,14H2,1-4H3,(H,34,41)(H,37,38)(H,39,40)(H,44,45)(H,32,33,42)/t22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50513361 (CHEMBL4567766) Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2cccc(c2)-c2cccnc2)cn1 Show InChI InChI=1S/C28H27N7O/c36-28-25-6-11-30-27(26(25)31-19-32-28)35-18-20(16-33-35)7-12-34-13-8-21(9-14-34)22-3-1-4-23(15-22)24-5-2-10-29-17-24/h1-6,10-11,15-19,21H,7-9,12-14H2,(H,31,32,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM4A (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50403880 (CHEMBL317717) Show SMILES Cc1nc2cc3CC[C@@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1 Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CRC Laboratory Curated by ChEMBL					Assay Description Tested for inhibitory activity against thymidylate synthase of L1210 cells				Bioorg Med Chem Lett 11: 3015-7 (2001) BindingDB Entry DOI: 10.7270/Q2NK3G7F
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50513344 (CHEMBL4447515) Show SMILES Fc1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C23H23FN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM4A (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408127 (CHEMBL264609) Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1 Show InChI InChI=1S/C31H32FN5O9/c1-4-13-37(16-18-5-8-23-21(14-18)29(43)34-17(2)33-23)19-6-7-20(22(32)15-19)28(42)35-24(9-11-26(38)39)30(44)36(3)25(31(45)46)10-12-27(40)41/h1,5-8,14-15,24-25H,9-13,16H2,2-3H3,(H,35,42)(H,38,39)(H,40,41)(H,45,46)(H,33,34,43)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50513348 (CHEMBL4585876) Show SMILES CN(C)CCc1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)13-8-20-3-5-22(6-4-20)23-10-15-33(16-11-23)14-9-21-17-31-34(18-21)26-25-24(7-12-28-26)27(35)30-19-29-25/h3-7,12,17-19,23H,8-11,13-16H2,1-2H3,(H,29,30,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM4A (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50513348 (CHEMBL4585876) Show SMILES CN(C)CCc1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1 Show InChI InChI=1S/C27H33N7O/c1-32(2)13-8-20-3-5-22(6-4-20)23-10-15-33(16-11-23)14-9-21-17-31-34(18-21)26-25-24(7-12-28-26)27(35)30-19-29-25/h3-7,12,17-19,23H,8-11,13-16H2,1-2H3,(H,29,30,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM5B (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50513343 (CHEMBL4449500) Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM4A (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50513360 (CHEMBL4573390) Show SMILES CC1(CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1)c1cccc(Cl)c1 Show InChI InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM4A (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM50513343 (CHEMBL4449500) Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC3(CCc4ccccc34)CC2)cn1 Show InChI InChI=1S/C25H26N6O/c32-24-20-6-11-26-23(22(20)27-17-28-24)31-16-18(15-29-31)7-12-30-13-9-25(10-14-30)8-5-19-3-1-2-4-21(19)25/h1-4,6,11,15-17H,5,7-10,12-14H2,(H,27,28,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Binding affinity to KDM5B (unknown origin)				Eur J Med Chem 177: 316-337 (2019) Article DOI: 10.1016/j.ejmech.2019.05.041 BindingDB Entry DOI: 10.7270/Q25B05TF
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408123 (CHEMBL36433) Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C30H35N5O9/c1-16-13-23-21(28(41)32-17(2)31-23)14-19(16)15-34(3)20-7-5-18(6-8-20)27(40)33-22(9-11-25(36)37)29(42)35(4)24(30(43)44)10-12-26(38)39/h5-8,13-14,22,24H,9-12,15H2,1-4H3,(H,33,40)(H,36,37)(H,38,39)(H,43,44)(H,31,32,41)/t22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408126 (CHEMBL36721) Show SMILES CC(C[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-19-5-10-23-22(15-19)28(40)33-18(3)32-23)21-8-6-20(7-9-21)27(39)35-25(14-17(2)30(42)43)29(41)34-24(31(44)45)11-12-26(37)38/h1,5-10,15,17,24-25H,11-14,16H2,2-3H3,(H,34,41)(H,35,39)(H,37,38)(H,42,43)(H,44,45)(H,32,33,40)/t17?,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50033900 ((R)-2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-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-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Tested for binding affinity against thymidylate synthase(TS)				J Med Chem 37: 3294-302 (1994) BindingDB Entry DOI: 10.7270/Q2QV3N50
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50408125 (CHEMBL288615) Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1 Show InChI InChI=1S/C31H33N5O9/c1-4-15-36(17-19-5-10-23-22(16-19)29(42)33-18(2)32-23)21-8-6-20(7-9-21)28(41)34-24(11-13-26(37)38)30(43)35(3)25(31(44)45)12-14-27(39)40/h1,5-10,16,24-25H,11-15,17H2,2-3H3,(H,34,41)(H,37,38)(H,39,40)(H,44,45)(H,32,33,42)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
					More data for this Ligand-Target Pair

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