Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50005269   

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 (Homo sapiens (Human))	BDBM50035018 (5,N*6*-Dimethyl-N*6*-(2-methyl-pyridin-4-ylmethyl)...) Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:15| Show InChI InChI=1S/C20H20N4/c1-12-4-5-15-19-16(23-20(15)21)6-7-17(18(12)19)24(3)11-14-8-9-22-13(2)10-14/h4-10H,11H2,1-3H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035012 (5,N*6*-Dimethyl-N*6*-pyridazin-4-ylmethyl-benzo[cd...) Show SMILES CN(Cc1ccnnc1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:14| Show InChI InChI=1S/C18H17N5/c1-11-3-4-13-17-14(22-18(13)19)5-6-15(16(11)17)23(2)10-12-7-8-20-21-9-12/h3-9H,10H2,1-2H3,(H2,19,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035013 (5,N*2*,N*6*-Trimethyl-N*6*-pyridin-4-ylmethyl-benz...) Show SMILES CNC1=Nc2ccc(N(C)Cc3ccncc3)c3c(C)ccc1c23 |t:2| Show InChI InChI=1S/C20H20N4/c1-13-4-5-15-19-16(23-20(15)21-2)6-7-17(18(13)19)24(3)12-14-8-10-22-11-9-14/h4-11H,12H2,1-3H3,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035006 (CHEMBL434980 | N*6*-Methyl-N*6*-(2-methyl-pyridin-...) Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3cccc1c23 |t:15| Show InChI InChI=1S/C19H18N4/c1-12-10-13(8-9-21-12)11-23(2)17-7-6-16-18-14(17)4-3-5-15(18)19(20)22-16/h3-10H,11H2,1-2H3,(H2,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035009 ((4-{[(2-Amino-benzo[cd]indol-6-yl)-methyl-amino]-m...) Show SMILES CN(Cc1ccnc(CO)c1)c1ccc2N=C(N)c3cccc1c23 |t:16| Show InChI InChI=1S/C19H18N4O/c1-23(10-12-7-8-21-13(9-12)11-24)17-6-5-16-18-14(17)3-2-4-15(18)19(20)22-16/h2-9,24H,10-11H2,1H3,(H2,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035005 (CHEMBL56611 | N*6*-(2-Ethyl-pyridin-4-ylmethyl)-N*...) Show SMILES CCc1cc(CN(C)c2ccc3N=C(N)c4cccc2c34)ccn1 |t:12| Show InChI InChI=1S/C20H20N4/c1-3-14-11-13(9-10-22-14)12-24(2)18-8-7-17-19-15(18)5-4-6-16(19)20(21)23-17/h4-11H,3,12H2,1-2H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035007 (5,N*2*,N*6*-Trimethyl-N*6*-pyridazin-4-ylmethyl-be...) Show SMILES CNC1=Nc2ccc(N(C)Cc3ccnnc3)c3c(C)ccc1c23 |t:2| Show InChI InChI=1S/C19H19N5/c1-12-4-5-14-18-15(23-19(14)20-2)6-7-16(17(12)18)24(3)11-13-8-9-21-22-10-13/h4-10H,11H2,1-3H3,(H,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035011 (CHEMBL301218 | N*6*-Methyl-N*6*-(2-trifluoromethyl...) Show SMILES CN(Cc1ccnc(c1)C(F)(F)F)c1ccc2N=C(N)c3cccc1c23 |t:18| Show InChI InChI=1S/C19H15F3N4/c1-26(10-11-7-8-24-16(9-11)19(20,21)22)15-6-5-14-17-12(15)3-2-4-13(17)18(23)25-14/h2-9H,10H2,1H3,(H2,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035014 (CHEMBL56637 | N*6*-Methyl-N*6*-(2-phenylsulfanyl-p...) Show SMILES CN(Cc1ccnc(Sc2ccccc2)c1)c1ccc2N=C(N)c3cccc1c23 |t:22| Show InChI InChI=1S/C24H20N4S/c1-28(15-16-12-13-26-22(14-16)29-17-6-3-2-4-7-17)21-11-10-20-23-18(21)8-5-9-19(23)24(25)27-20/h2-14H,15H2,1H3,(H2,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035010 (CHEMBL55361 | N*2*,N*6*-Dimethyl-N*6*-pyridin-4-yl...) Show SMILES CNC1=Nc2ccc(N(C)Cc3ccncc3)c3cccc1c23 |t:2| Show InChI InChI=1S/C19H18N4/c1-20-19-15-5-3-4-14-17(7-6-16(22-19)18(14)15)23(2)12-13-8-10-21-11-9-13/h3-11H,12H2,1-2H3,(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035008 (CHEMBL417763 | N*2*,N*6*-Dimethyl-N*6*-pyridazin-4...) Show SMILES CNC1=Nc2ccc(N(C)Cc3ccnnc3)c3cccc1c23 |t:2| Show InChI InChI=1S/C18H17N5/c1-19-18-14-5-3-4-13-16(7-6-15(22-18)17(13)14)23(2)11-12-8-9-20-21-10-12/h3-10H,11H2,1-2H3,(H,19,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect against recombinant human thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50035017 (5,N*6*-Dimethyl-N*6*-pyridin-4-ylmethyl-benzo[cd]i...) Show SMILES CN(Cc1ccncc1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:14| Show InChI InChI=1S/C19H18N4/c1-12-3-4-14-18-15(22-19(14)20)5-6-16(17(12)18)23(2)11-13-7-9-21-10-8-13/h3-10H,11H2,1-2H3,(H2,20,22)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035017 (5,N*6*-Dimethyl-N*6*-pyridin-4-ylmethyl-benzo[cd]i...) Show SMILES CN(Cc1ccncc1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:14| Show InChI InChI=1S/C19H18N4/c1-12-3-4-14-18-15(22-19(14)20)5-6-16(17(12)18)23(2)11-13-7-9-21-10-8-13/h3-10H,11H2,1-2H3,(H2,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50035006 (CHEMBL434980 | N*6*-Methyl-N*6*-(2-methyl-pyridin-...) Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3cccc1c23 |t:15| Show InChI InChI=1S/C19H18N4/c1-12-10-13(8-9-21-12)11-23(2)17-7-6-16-18-14(17)4-3-5-15(18)19(20)22-16/h3-10H,11H2,1-2H3,(H2,20,22)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50005210 ((2-Imino-1-methyl-1,2-dihydro-benzo[cd]indol-6-yl)...) Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)N1CCOCC1)c1ccc2N=C(N)c3cccc1c23 |t:24| Show InChI InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50005210 ((2-Imino-1-methyl-1,2-dihydro-benzo[cd]indol-6-yl)...) Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)N1CCOCC1)c1ccc2N=C(N)c3cccc1c23 |t:24| Show InChI InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50035015 (CHEMBL55884 | N*6*-Methyl-N*6*-pyridin-4-ylmethyl-...) Show SMILES CN(Cc1ccncc1)c1ccc2N=C(N)c3cccc1c23 |t:14| Show InChI InChI=1S/C18H16N4/c1-22(11-12-7-9-20-10-8-12)16-6-5-15-17-13(16)3-2-4-14(17)18(19)21-15/h2-10H,11H2,1H3,(H2,19,21)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035015 (CHEMBL55884 | N*6*-Methyl-N*6*-pyridin-4-ylmethyl-...) Show SMILES CN(Cc1ccncc1)c1ccc2N=C(N)c3cccc1c23 |t:14| Show InChI InChI=1S/C18H16N4/c1-22(11-12-7-9-20-10-8-12)16-6-5-15-17-13(16)3-2-4-14(17)18(19)21-15/h2-10H,11H2,1H3,(H2,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50035016 (CHEMBL293823 | N*6*-Methyl-N*6*-pyridazin-4-ylmeth...) Show SMILES CN(Cc1ccnnc1)c1ccc2N=C(N)c3cccc1c23 |t:14| Show InChI InChI=1S/C17H15N5/c1-22(10-11-7-8-19-20-9-11)15-6-5-14-16-12(15)3-2-4-13(16)17(18)21-14/h2-9H,10H2,1H3,(H2,18,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50035016 (CHEMBL293823 | N*6*-Methyl-N*6*-pyridazin-4-ylmeth...) Show SMILES CN(Cc1ccnnc1)c1ccc2N=C(N)c3cccc1c23 |t:14| Show InChI InChI=1S/C17H15N5/c1-22(10-11-7-8-19-20-9-11)15-6-5-14-16-12(15)3-2-4-13(16)17(18)21-14/h2-9H,10H2,1H3,(H2,18,21)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory effect of the compound against E. coli thymidylate synthase				J Med Chem 38: 1892-903 (1995) BindingDB Entry DOI: 10.7270/Q2X929B2
					More data for this Ligand-Target Pair