BDBM50402649 CHEMBL2206736

SMILES: OC(=O)C=Cc1ccc(C=C2SC(NCCCCCCCNC3=NC(=O)C(S3)=Cc3ccc(C=CC(O)=O)cc3)=NC2=O)cc1

InChI Key: InChIKey=BPFIORFAGJADTO-UHFFFAOYSA-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 = 50402649   

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
Dual specificity protein phosphatase (VHR) (Homo sapiens (Human))	BDBM50402649 (CHEMBL2206736) Show SMILES OC(=O)C=Cc1ccc(C=C2SC(NCCCCCCCNC3=NC(=O)C(S3)=Cc3ccc(C=CC(O)=O)cc3)=NC2=O)cc1 |w:4.4,34.35,28.29,9.8,c:41,t:22| Show InChI InChI=1S/C33H32N4O6S2/c38-28(39)16-14-22-6-10-24(11-7-22)20-26-30(42)36-32(44-26)34-18-4-2-1-3-5-19-35-33-37-31(43)27(45-33)21-25-12-8-23(9-13-25)15-17-29(40)41/h6-17,20-21H,1-5,18-19H2,(H,38,39)(H,40,41)(H,34,36,42)(H,35,37,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris Descartes Curated by ChEMBL					Assay Description Inhibition of VHR using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol				Bioorg Med Chem Lett 22: 7345-50 (2012) Article DOI: 10.1016/j.bmcl.2012.10.072 BindingDB Entry DOI: 10.7270/Q2J67J38
					More data for this Ligand-Target Pair
Dual specificity phosphatase Cdc25B (Homo sapiens (Human))	BDBM50402649 (CHEMBL2206736) Show SMILES OC(=O)C=Cc1ccc(C=C2SC(NCCCCCCCNC3=NC(=O)C(S3)=Cc3ccc(C=CC(O)=O)cc3)=NC2=O)cc1 |w:4.4,34.35,28.29,9.8,c:41,t:22| Show InChI InChI=1S/C33H32N4O6S2/c38-28(39)16-14-22-6-10-24(11-7-22)20-26-30(42)36-32(44-26)34-18-4-2-1-3-5-19-35-33-37-31(43)27(45-33)21-25-12-8-23(9-13-25)15-17-29(40)41/h6-17,20-21H,1-5,18-19H2,(H,38,39)(H,40,41)(H,34,36,42)(H,35,37,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris Descartes Curated by ChEMBL					Assay Description Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiot...				Bioorg Med Chem Lett 22: 7345-50 (2012) Article DOI: 10.1016/j.bmcl.2012.10.072 BindingDB Entry DOI: 10.7270/Q2J67J38
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50402649 (CHEMBL2206736) Show SMILES OC(=O)C=Cc1ccc(C=C2SC(NCCCCCCCNC3=NC(=O)C(S3)=Cc3ccc(C=CC(O)=O)cc3)=NC2=O)cc1 |w:4.4,34.35,28.29,9.8,c:41,t:22| Show InChI InChI=1S/C33H32N4O6S2/c38-28(39)16-14-22-6-10-24(11-7-22)20-26-30(42)36-32(44-26)34-18-4-2-1-3-5-19-35-33-37-31(43)27(45-33)21-25-12-8-23(9-13-25)15-17-29(40)41/h6-17,20-21H,1-5,18-19H2,(H,38,39)(H,40,41)(H,34,36,42)(H,35,37,43)	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	2.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris Descartes Curated by ChEMBL					Assay Description Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol				Bioorg Med Chem Lett 22: 7345-50 (2012) Article DOI: 10.1016/j.bmcl.2012.10.072 BindingDB Entry DOI: 10.7270/Q2J67J38
					More data for this Ligand-Target Pair