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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thiamine-binding periplasmic protein' AND taxid = 83333   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Thiamine-binding periplasmic protein


(Escherichia coli (strain K12))
BDBM50373877
PNG
(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Show SMILES Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N
Show InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
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KEGG

UniProtKB/SwissProt

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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/an/a 3.80n/an/an/an/an/a



Cornell University



Assay Description
the kd for ThOH, ThMP and ThDP were determined using titration experiments in which the change in the intrinsic protein fluorescence was monitored as...


Biochemistry 47: 1346-57 (2008)


Article DOI: 10.1021/bi7018282
BindingDB Entry DOI: 10.7270/Q28C9TVF
More data for this
Ligand-Target Pair
Thiamine-binding periplasmic protein


(Escherichia coli (strain K12))
BDBM92962
PNG
(ThDP)
Show SMILES Cc1c(CCOP(O)(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N
Show InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
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MMDB

KEGG

UniProtKB/SwissProt

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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/an/a 7.40n/an/an/an/an/a



Cornell University



Assay Description
the kd for ThOH, ThMP and ThDP were determined using titration experiments in which the change in the intrinsic protein fluorescence was monitored as...


Biochemistry 47: 1346-57 (2008)


Article DOI: 10.1021/bi7018282
BindingDB Entry DOI: 10.7270/Q28C9TVF
More data for this
Ligand-Target Pair
Thiamine-binding periplasmic protein


(Escherichia coli (strain K12))
BDBM92961
PNG
(ThMP)
Show SMILES Cc1c(CCOP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N
Show InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 2.30n/an/an/an/an/a



Cornell University



Assay Description
the kd for ThOH, ThMP and ThDP were determined using titration experiments in which the change in the intrinsic protein fluorescence was monitored as...


Biochemistry 47: 1346-57 (2008)


Article DOI: 10.1021/bi7018282
BindingDB Entry DOI: 10.7270/Q28C9TVF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)