BDBM13435 Tetrahydroisoquinoline (TIQ) deriv. 8b::ammonium N-[(3S)-2-benzoyl-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamate

SMILES: CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)c1ccccc1

InChI Key: InChIKey=ZLFOXOKFPWKJBW-INIZCTEOSA-M

Data: 1 IC50

PDB links: 2 PDB IDs contain inhibitors having a similarity of 90% to 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 1 hit for monomerid = 13435   

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
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human))	BDBM13435 (Tetrahydroisoquinoline (TIQ) deriv. 8b | ammonium ...) Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)c1ccccc1 |r| Show InChI InChI=1S/C18H19N3O5S/c1-19-17(22)16-10-13-7-8-15(20-27(24,25)26)9-14(13)11-21(16)18(23)12-5-3-2-4-6-12/h2-9,16,20H,10-11H2,1H3,(H,19,22)(H,24,25,26)/p-1/t16-/m0/s1	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.86E+5	n/a	n/a	n/a	n/a	7.0	22
Procter & Gamble Pharmaceuticals					Assay Description The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...				Bioorg Med Chem Lett 16: 1574-8 (2006) Article DOI: 10.1016/j.bmcl.2005.12.051 BindingDB Entry DOI: 10.7270/Q2PN93WP
					More data for this Ligand-Target Pair				3D Structure (docked)