BDBM50131834 CHEMBL3632913

SMILES: OC(=O)c1ccc(NC(=O)CCn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O

InChI Key: InChIKey=MLGRLAGIJBRFMT-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50131834   

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))	BDBM50131834 (CHEMBL3632913) Show SMILES OC(=O)c1ccc(NC(=O)CCn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O Show InChI InChI=1S/C44H43N7O10S/c52-37-22-32(15-17-35(37)43(56)57)46-40(54)19-21-49-25-33(47-48-49)26-50(62(60,61)39-10-4-8-31-9-5-20-45-42(31)39)27-41(55)51(34-16-18-36(44(58)59)38(53)23-34)24-28-11-13-30(14-12-28)29-6-2-1-3-7-29/h4-5,8-18,20,22-23,25,29,52-53H,1-3,6-7,19,21,24,26-27H2,(H,46,54)(H,56,57)(H,58,59)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition concentration required against caspase-1				ACS Med Chem Lett 6: 982-6 (2015) BindingDB Entry DOI: 10.7270/Q2542QDC
					More data for this Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase S (Homo sapiens (Human))	BDBM50131834 (CHEMBL3632913) Show SMILES OC(=O)c1ccc(NC(=O)CCn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O Show InChI InChI=1S/C44H43N7O10S/c52-37-22-32(15-17-35(37)43(56)57)46-40(54)19-21-49-25-33(47-48-49)26-50(62(60,61)39-10-4-8-31-9-5-20-45-42(31)39)27-41(55)51(34-16-18-36(44(58)59)38(53)23-34)24-28-11-13-30(14-12-28)29-6-2-1-3-7-29/h4-5,8-18,20,22-23,25,29,52-53H,1-3,6-7,19,21,24,26-27H2,(H,46,54)(H,56,57)(H,58,59)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Binding affinity against delta opioid receptor in mouse hot plate test				ACS Med Chem Lett 6: 982-6 (2015) BindingDB Entry DOI: 10.7270/Q2542QDC
					More data for this Ligand-Target Pair