BDBM92961 ThMP

SMILES: Cc1c(CCOP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N

InChI Key: InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-O

Data: 4 KI  1 Kd

PDB links: 10 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 = 92961   

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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM92961 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	1.10	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))	BDBM92961 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	3.00E+6	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))	BDBM92961 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	5.90E+6	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))	BDBM92961 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	9.30E+6	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
Thiamine-binding periplasmic protein (Escherichia coli (strain K12))	BDBM92961 (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 MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.30	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				3D Structure (crystal)