Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Thiamine transporter (ThiT)'   

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
Thiamine transporter ThiT (Lactococcus lactis (Firmicutes))	BDBM50373886 (3-Deazathiamine | CHEMBL401772) Show SMILES Cc1c(Cc2cnc(C)nc2N)csc1CCO Show InChI InChI=1S/C13H17N3OS/c1-8-11(7-18-12(8)3-4-17)5-10-6-15-9(2)16-13(10)14/h6-7,17H,3-5H2,1-2H3,(H2,14,15,16)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	4.23	n/a	n/a	n/a	n/a	n/a
University of Groningen					Assay Description Purified ThiT was diluted in buffer E to a concentration of ~50 nM in a final volume of 800 µL. The substrates were added in 1 µL steps. Using an exc...				Chembiochem 16: 819-26 (2015) Article DOI: 10.1002/cbic.201402673 BindingDB Entry DOI: 10.7270/Q25D8QJ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thiamine transporter ThiT (Lactococcus lactis (Firmicutes))	BDBM150802 ((4-((4-Amino-2-methylpyrimidin-5-yl)methyl)-3-meth...) Show SMILES Cc1c(Cc2cnc(C)nc2N)csc1CO Show InChI InChI=1S/C12H15N3OS/c1-7-10(6-17-11(7)5-16)3-9-4-14-8(2)15-12(9)13/h4,6,16H,3,5H2,1-2H3,(H2,13,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.21	n/a	n/a	n/a	n/a	n/a
University of Groningen					Assay Description Purified ThiT was diluted in buffer E to a concentration of ~50 nM in a final volume of 800 µL. The substrates were added in 1 µL steps. Using an exc...				Chembiochem 16: 819-26 (2015) Article DOI: 10.1002/cbic.201402673 BindingDB Entry DOI: 10.7270/Q25D8QJ6
					More data for this Ligand-Target Pair
Thiamine transporter ThiT (Lactococcus lactis (Firmicutes))	BDBM150804 (4-((4-Amino-2-methylpyrimidin-5-yl)methyl)-3-methy...) Show SMILES Cc1c(Cc2cnc(C)nc2N)csc1C=O Show InChI InChI=1S/C12H13N3OS/c1-7-10(6-17-11(7)5-16)3-9-4-14-8(2)15-12(9)13/h4-6H,3H2,1-2H3,(H2,13,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	7.44	n/a	n/a	n/a	n/a	n/a
University of Groningen					Assay Description Purified ThiT was diluted in buffer E to a concentration of ~50 nM in a final volume of 800 µL. The substrates were added in 1 µL steps. Using an exc...				Chembiochem 16: 819-26 (2015) Article DOI: 10.1002/cbic.201402673 BindingDB Entry DOI: 10.7270/Q25D8QJ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thiamine transporter ThiT (Lactococcus lactis (Firmicutes))	BDBM150801 ((3-((4-Amino-2-methylpyrimidin-5-yl)methyl)phenyl)...) Show SMILES Cc1ncc(Cc2cccc(CO)c2)c(N)n1 Show InChI InChI=1S/C13H15N3O/c1-9-15-7-12(13(14)16-9)6-10-3-2-4-11(5-10)8-17/h2-5,7,17H,6,8H2,1H3,(H2,14,15,16)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	266	n/a	n/a	n/a	n/a	n/a
University of Groningen					Assay Description Purified ThiT was diluted in buffer E to a concentration of ~50 nM in a final volume of 800 µL. The substrates were added in 1 µL steps. Using an exc...				Chembiochem 16: 819-26 (2015) Article DOI: 10.1002/cbic.201402673 BindingDB Entry DOI: 10.7270/Q25D8QJ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thiamine transporter ThiT (Lactococcus lactis (Firmicutes))	BDBM150803 (2-(3-((4-Amino-2-methylpyrimidin-5-yl)methyl)pheny...) Show SMILES Cc1ncc(Cc2cccc(CCO)c2)c(N)n1 Show InChI InChI=1S/C14H17N3O/c1-10-16-9-13(14(15)17-10)8-12-4-2-3-11(7-12)5-6-18/h2-4,7,9,18H,5-6,8H2,1H3,(H2,15,16,17)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	528	n/a	n/a	n/a	n/a	n/a
University of Groningen					Assay Description Purified ThiT was diluted in buffer E to a concentration of ~50 nM in a final volume of 800 µL. The substrates were added in 1 µL steps. Using an exc...				Chembiochem 16: 819-26 (2015) Article DOI: 10.1002/cbic.201402673 BindingDB Entry DOI: 10.7270/Q25D8QJ6
					More data for this Ligand-Target Pair				3D Structure (crystal)