BDBM50373877 Betaxin::CA inhibitor, 3::THIAMINE (VIT B1)::ThOH::Thiamine::Vitamin B 1

SMILES Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N

InChI Key InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N

Data  9 KI  2 IC50  2 Kd

PDB links: 14 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50373877   

TargetCarbonic anhydrase 6(Homo sapiens (Human))
Kirklareli University

LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  62nM ΔG°:  -9.83kcal/molepH: 7.5 T: 2°CAssay Description:Phenol red (at a concentration of 0.2 mM) has been used as indicator, working at the absorbance maximum of 557 nm, with 10 mM Tris-HCl (pH 7.5) as bu...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Kirklareli University

LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  85nM ΔG°:  -9.64kcal/molepH: 7.5 T: 2°CAssay Description:Phenol red (at a concentration of 0.2 mM) has been used as indicator, working at the absorbance maximum of 557 nm, with 10 mM Tris-HCl (pH 7.5) as bu...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Kirklareli University

LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  380nM ΔG°:  -8.75kcal/molepH: 7.5 T: 2°CAssay Description:Phenol red (at a concentration of 0.2 mM) has been used as indicator, working at the absorbance maximum of 557 nm, with 10 mM Tris-HCl (pH 7.5) as bu...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
TBA

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  3.30E+5nMpH: 8.25Assay Description:Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
TBA

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  3.90E+5nMpH: 8.25Assay Description:Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
TBA

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  4.30E+5nMpH: 7.0Assay Description:Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
TBA

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  5.70E+5nMpH: 7.0Assay Description:Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier family 22 member 2(RAT)
Kyoto University Hospital

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  6.46E+5nMAssay Description:TP_TRANSPORTER: inhibition of TEA uptake in OCT2-expressing MDCK cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier family 22 member 1(RAT)
Kyoto University Hospital

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKi:  7.36E+5nMAssay Description:TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing MDCK cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHeat shock protein HSP 90-alpha(Homo sapiens (Human))TBA
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataIC50:  1.25E+4nMAssay Description:Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric me...More data for this Ligand-Target Pair
In DepthDetails Article
TargetTransketolase(Homo sapiens (Human))
Array Biopharma

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKd:  6.80E+6nMAssay Description:Inhibition of apo-transketolaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier family 22 member 1(Homo sapiens (Human))
University Of California

Curated by ChEMBL
LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataIC50:  4.35E+6nMAssay Description:Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assayMore data for this Ligand-Target Pair
TargetThiamine-binding periplasmic protein(Escherichia coli (strain K12))
Cornell University

LigandPNGBDBM50373877(Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | Th...)
Affinity DataKd:  3.80nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed