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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Thiamine transporter (ThiT)' AND taxid = 416870   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Thiamine transporter (ThiT)


(Lactococcus lactis (Firmicutes))
BDBM50373886
PNG
(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)
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UniProtKB/SwissProt

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MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/an/a 4.23n/an/an/an/an/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 無. The substrates were added in 1 無 steps. Using an exc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiamine transporter (ThiT)


(Lactococcus lactis (Firmicutes))
BDBM150801
PNG
((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)
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UniProtKB/SwissProt

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PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/an/a 266n/an/an/an/an/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 無. The substrates were added in 1 無 steps. Using an exc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiamine transporter (ThiT)


(Lactococcus lactis (Firmicutes))
BDBM150804
PNG
(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)
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UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/an/a 7.44n/an/an/an/an/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 無. The substrates were added in 1 無 steps. Using an exc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiamine transporter (ThiT)


(Lactococcus lactis (Firmicutes))
BDBM150803
PNG
(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

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UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/a 528n/an/an/an/an/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 無. The substrates were added in 1 無 steps. Using an exc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thiamine transporter (ThiT)


(Lactococcus lactis (Firmicutes))
BDBM150802
PNG
((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

AffyNet 
Article
PubMed
n/an/an/a 5.21n/an/an/an/an/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 無. The substrates were added in 1 無 steps. Using an exc...


Citation and Details
More data for this
Ligand-Target Pair