BDBM50029036 1-Amino-4-{4-[4-hydroxy-6-(4-sulfo-phenylamino)-[1,3,5]triazin-2-ylamino]-3-sulfo-phenylamino}-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid

SMILES: Nc1c(cc(Nc2ccc(Nc3nc(Nc4ccc(cc4)S([O-])(=O)=O)nc(=O)[nH]3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O

InChI Key: InChIKey=UITSQIUNFNIVPY-UHFFFAOYSA-K

Data: 1 KI

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 1 hit for monomerid = 50029036   

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
Choline acetylase (Homo sapiens (Human))	BDBM50029036 (1-Amino-4-{4-[4-hydroxy-6-(4-sulfo-phenylamino)-[1...) Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Nc4ccc(cc4)S([O-])(=O)=O)nc(=O)[nH]3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O Show InChI InChI=1S/C29H21N7O12S3/c30-24-21(51(46,47)48)12-19(22-23(24)26(38)17-4-2-1-3-16(17)25(22)37)31-14-7-10-18(20(11-14)50(43,44)45)33-28-34-27(35-29(39)36-28)32-13-5-8-15(9-6-13)49(40,41)42/h1-12,31H,30H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,32,33,34,35,36,39)/p-3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of choline acetyltransferase isolated from squid head ganglia				J Med Chem 24: 1534-7 (1982) BindingDB Entry DOI: 10.7270/Q2T43TMK
					More data for this Ligand-Target Pair