BDBM50296376 (3S)-7-[4-(2,2-Dimethyl-1,3-dithiolan-4-yl)butylcarboxamido]-isochroman-3-carboxylic acid::CHEMBL556636

SMILES: CC1(C)SCC(CCCCC(=O)Nc2ccc3C[C@H](OCc3c2)C(O)=O)S1

InChI Key: InChIKey=IMKWGCNSYRUWJI-DJNXLDHESA-N

Data: 3 IC50

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 3 hits for monomerid = 50296376   

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 (Homo sapiens (Human))	BDBM50296376 ((3S)-7-[4-(2,2-Dimethyl-1,3-dithiolan-4-yl)butylca...) Show SMILES CC1(C)SCC(CCCCC(=O)Nc2ccc3C[C@H](OCc3c2)C(O)=O)S1 |r| Show InChI InChI=1S/C20H27NO4S2/c1-20(2)26-12-16(27-20)5-3-4-6-18(22)21-15-8-7-13-10-17(19(23)24)25-11-14(13)9-15/h7-9,16-17H,3-6,10-12H2,1-2H3,(H,21,22)(H,23,24)/t16?,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
Glenmark Research Center Curated by ChEMBL					Assay Description Inhibition of PTP1B				Eur J Med Chem 44: 3147-57 (2009) Article DOI: 10.1016/j.ejmech.2009.03.009 BindingDB Entry DOI: 10.7270/Q2FJ2GTG
					More data for this Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR) (Homo sapiens (Human))	BDBM50296376 ((3S)-7-[4-(2,2-Dimethyl-1,3-dithiolan-4-yl)butylca...) Show SMILES CC1(C)SCC(CCCCC(=O)Nc2ccc3C[C@H](OCc3c2)C(O)=O)S1 |r| Show InChI InChI=1S/C20H27NO4S2/c1-20(2)26-12-16(27-20)5-3-4-6-18(22)21-15-8-7-13-10-17(19(23)24)25-11-14(13)9-15/h7-9,16-17H,3-6,10-12H2,1-2H3,(H,21,22)(H,23,24)/t16?,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	382	n/a	n/a	n/a	n/a	n/a	n/a
Glenmark Research Center Curated by ChEMBL					Assay Description Inhibition of LAR				Eur J Med Chem 44: 3147-57 (2009) Article DOI: 10.1016/j.ejmech.2009.03.009 BindingDB Entry DOI: 10.7270/Q2FJ2GTG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM50296376 ((3S)-7-[4-(2,2-Dimethyl-1,3-dithiolan-4-yl)butylca...) Show SMILES CC1(C)SCC(CCCCC(=O)Nc2ccc3C[C@H](OCc3c2)C(O)=O)S1 |r| Show InChI InChI=1S/C20H27NO4S2/c1-20(2)26-12-16(27-20)5-3-4-6-18(22)21-15-8-7-13-10-17(19(23)24)25-11-14(13)9-15/h7-9,16-17H,3-6,10-12H2,1-2H3,(H,21,22)(H,23,24)/t16?,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	321	n/a	n/a	n/a	n/a	n/a	n/a
Glenmark Research Center Curated by ChEMBL					Assay Description Inhibition of TCPTP				Eur J Med Chem 44: 3147-57 (2009) Article DOI: 10.1016/j.ejmech.2009.03.009 BindingDB Entry DOI: 10.7270/Q2FJ2GTG
					More data for this Ligand-Target Pair