BDBM50096276 CHEMBL1235806

SMILES: NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Br)cc1)C(F)(F)F

InChI Key: InChIKey=WRLIFEFFQLCCNE-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 2 PDB IDs match 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 4 hits for monomerid = 50096276   

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
Cyclooxygenase (Homo sapiens (Human))	BDBM50096276 (CHEMBL1235806) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Br)cc1)C(F)(F)F Show InChI InChI=1S/C12H6N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H2,13,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Guru Nanak Dev University Curated by ChEMBL					Assay Description Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior...				Eur J Med Chem 97: 104-23 (2015) Article DOI: 10.1016/j.ejmech.2015.04.044 BindingDB Entry DOI: 10.7270/Q2N87CJN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin E synthase/G/H synthase 2 (Homo sapiens (Human))	BDBM50096276 (CHEMBL1235806) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Br)cc1)C(F)(F)F Show InChI InChI=1S/C12H6N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H2,13,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents	PDB	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclooxygenase (Homo sapiens (Human))	BDBM50096276 (CHEMBL1235806) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Br)cc1)C(F)(F)F Show InChI InChI=1S/C12H6N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H2,13,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents		n/a	n/a	1.77E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50096276 (CHEMBL1235806) Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Br)cc1)C(F)(F)F Show InChI InChI=1S/C12H6N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H2,13,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Guru Nanak Dev University Curated by ChEMBL					Assay Description Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate...				Eur J Med Chem 97: 104-23 (2015) Article DOI: 10.1016/j.ejmech.2015.04.044 BindingDB Entry DOI: 10.7270/Q2N87CJN
					More data for this Ligand-Target Pair