Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50035631   

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 (Lactobacillus casei)	BDBM50008294 (2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase derived from Lactobacillus casei				J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50022280 (4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-prop-2-...) Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(O)=O)nc2c(=O)[nH]1 Show InChI InChI=1S/C17H14N6O3/c1-2-7-23(12-5-3-10(4-6-12)16(25)26)9-11-8-19-14-13(20-11)15(24)22-17(18)21-14/h1,3-6,8H,7,9H2,(H,25,26)(H3,18,19,21,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase derived from Lactobacillus casei				J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50022283 (2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pterid...) Show SMILES Nc1nc2NCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1 Show InChI InChI=1S/C22H25N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,13,15,25H,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,24,27,28,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase derived from Lactobacillus casei				J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50008291 (2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...) Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase derived from Lactobacillus casei				J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50022282 (2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-yl...) Show SMILES Nc1nc2NCC(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:30| Show InChI InChI=1S/C22H23N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,15H,7-11H2,(H,26,32)(H,30,31)(H,34,35)(H4,23,24,27,28,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase derived from Lactobacillus casei				J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	6.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase derived from Lactobacillus casei				J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6
					More data for this Ligand-Target Pair