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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  1 IC50  2 Kd

PDB links: 12 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 12 hits for monomerid = 50373877   
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
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
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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62 -9.83n/an/an/an/an/a7.525



Kirklareli University



Assay 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...


J Enzyme Inhib Med Chem 28: 316-9 (2013)


Article DOI: 10.3109/14756366.2011.637200
BindingDB Entry DOI: 10.7270/Q208647F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
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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85 -9.64n/an/an/an/an/a7.525



Kirklareli University



Assay 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...


J Enzyme Inhib Med Chem 28: 316-9 (2013)


Article DOI: 10.3109/14756366.2011.637200
BindingDB Entry DOI: 10.7270/Q208647F
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
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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380 -8.75n/an/an/an/an/a7.525



Kirklareli University



Assay 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...


J Enzyme Inhib Med Chem 28: 316-9 (2013)


Article DOI: 10.3109/14756366.2011.637200
BindingDB Entry DOI: 10.7270/Q208647F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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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3.30E+5n/an/an/an/an/an/a8.25n/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysis


J Med Chem 20: 161-4 (1977)


BindingDB Entry DOI: 10.7270/Q2JD4ZB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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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3.90E+5n/an/an/an/an/an/a8.25n/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysis


J Med Chem 20: 161-4 (1977)


BindingDB Entry DOI: 10.7270/Q2JD4ZB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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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4.30E+5n/an/an/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysis


J Med Chem 20: 161-4 (1977)


BindingDB Entry DOI: 10.7270/Q2JD4ZB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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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5.70E+5n/an/an/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysis


J Med Chem 20: 161-4 (1977)


BindingDB Entry DOI: 10.7270/Q2JD4ZB9
More data for this
Ligand-Target Pair
Adrenaline alpha2


(RAT)
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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6.46E+5n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake in OCT2-expressing MDCK cells


Pharm Res 18: 1528-34 (2001)


BindingDB Entry DOI: 10.7270/Q28G8N0T
More data for this
Ligand-Target Pair
Adrenaline alpha1


(RAT)
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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7.36E+5n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing MDCK cells


Pharm Res 18: 1528-34 (2001)


BindingDB Entry DOI: 10.7270/Q28G8N0T
More data for this
Ligand-Target Pair
Adrenergic Alpha


(Homo sapiens (Human))
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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n/an/a 4.35E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 2685-2696 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01317
BindingDB Entry DOI: 10.7270/Q2NV9MHQ
More data for this
Ligand-Target Pair
Transketolase


(Homo sapiens (Human))
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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n/an/an/a 6.80E+6n/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)


Article DOI: 10.1016/j.bmcl.2007.11.098
BindingDB Entry DOI: 10.7270/Q2WW7JJ3
More data for this
Ligand-Target Pair
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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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