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BDBM50373886 3-Deazathiamine::CHEMBL401772

SMILES: Cc1c(Cc2cnc(C)nc2N)csc1CCO

InChI Key: InChIKey=HLBXMICRXICHJQ-UHFFFAOYSA-N

Data: 1 IC50  3 Kd  1 EC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50373886   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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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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 ÁL. The substrates were added in 1 ÁL steps. Using an exc...


Chembiochem 16: 819-26 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose-5-phosphate synthase


(Deinococcus radiodurans (strain ATCC 13939 / DSM 2...)
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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PubMed
n/an/a 4.30E+5n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of Deinococcus radiodurans DXS


J Med Chem 57: 9740-63 (2014)

More data for this
Ligand-Target Pair
Transketolase


(Homo sapiens)
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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n/an/an/a 12n/an/an/an/an/a



Array BioPharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay


Bioorg Med Chem Lett 18: 509-12 (2008)

More data for this
Ligand-Target Pair
Transketolase


(Homo sapiens)
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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PubMed
n/an/an/an/a 1.20E+3n/an/an/an/a



Array BioPharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of transketolase in human HCT116 cells


Bioorg Med Chem Lett 18: 509-12 (2008)

More data for this
Ligand-Target Pair
Transketolase


(Homo sapiens)
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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Article
PubMed
n/an/an/a 1.80E+4n/an/an/an/an/a



Array BioPharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of apo-transketolase


Bioorg Med Chem Lett 18: 509-12 (2008)

More data for this
Ligand-Target Pair