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: 13 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 13 hits for monomerid = 50373877   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Carbonic anhydrase 6 (CA-VI) (Homo sapiens (Human))	BDBM50373877 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	62	-9.83	n/a	n/a	n/a	n/a	n/a	7.5	25
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 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	85	-9.64	n/a	n/a	n/a	n/a	n/a	7.5	25
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 (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	380	-8.75	n/a	n/a	n/a	n/a	n/a	7.5	25
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 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	3.30E+5	n/a	n/a	n/a	n/a	n/a	n/a	8.25	n/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 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	3.90E+5	n/a	n/a	n/a	n/a	n/a	n/a	8.25	n/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 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	4.30E+5	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/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 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	5.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	7.0	n/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 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	6.46E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	7.36E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50373877 (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article	n/a	n/a	1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric me...				Citation and Details Article DOI: 10.1007/s00044-011-9557-9 BindingDB Entry DOI: 10.7270/Q2V127QS
					More data for this Ligand-Target Pair
Transketolase (Homo sapiens (Human))	BDBM50373877 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	6.80E+6	n/a	n/a	n/a	n/a	n/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
Adrenergic Alpha (Homo sapiens (Human))	BDBM50373877 (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	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.35E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of MPP+ after 1 min				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
Thiamine-binding periplasmic protein (Escherichia coli (strain K12))	BDBM50373877 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/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