BDBM50131833 CHEMBL3632912

SMILES: OC(=O)c1ccc(NC(=O)Cn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O

InChI Key: InChIKey=GCWXIEBVWMNMSQ-UHFFFAOYSA-N

Data: 1 KI  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 3 hits for monomerid = 50131833   

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))	BDBM50131833 (CHEMBL3632912) Show SMILES OC(=O)c1ccc(NC(=O)Cn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O Show InChI InChI=1S/C43H41N7O10S/c51-36-20-31(15-17-34(36)42(55)56)45-39(53)25-48-23-32(46-47-48)24-49(61(59,60)38-10-4-8-30-9-5-19-44-41(30)38)26-40(54)50(33-16-18-35(43(57)58)37(52)21-33)22-27-11-13-29(14-12-27)28-6-2-1-3-7-28/h4-5,8-21,23,28,51-52H,1-3,6-7,22,24-26H2,(H,45,53)(H,55,56)(H,57,58)	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	1.83E+3	n/a	n/a	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
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50131833 (CHEMBL3632912) Show SMILES OC(=O)c1ccc(NC(=O)Cn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O Show InChI InChI=1S/C43H41N7O10S/c51-36-20-31(15-17-34(36)42(55)56)45-39(53)25-48-23-32(46-47-48)24-49(61(59,60)38-10-4-8-30-9-5-19-44-41(30)38)26-40(54)50(33-16-18-35(43(57)58)37(52)21-33)22-27-11-13-29(14-12-27)28-6-2-1-3-7-28/h4-5,8-21,23,28,51-52H,1-3,6-7,22,24-26H2,(H,45,53)(H,55,56)(H,57,58)	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	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA				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))	BDBM50131833 (CHEMBL3632912) Show SMILES OC(=O)c1ccc(NC(=O)Cn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O Show InChI InChI=1S/C43H41N7O10S/c51-36-20-31(15-17-34(36)42(55)56)45-39(53)25-48-23-32(46-47-48)24-49(61(59,60)38-10-4-8-30-9-5-19-44-41(30)38)26-40(54)50(33-16-18-35(43(57)58)37(52)21-33)22-27-11-13-29(14-12-27)28-6-2-1-3-7-28/h4-5,8-21,23,28,51-52H,1-3,6-7,22,24-26H2,(H,45,53)(H,55,56)(H,57,58)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.56E+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