BDBM50504652 CHEMBL4579212

SMILES: CCC1SCC(=O)N1c1c(C#N)c2CCCCn2c1C(=O)Nc1ccccc1

InChI Key: InChIKey=PFVSMDKAGZBPDX-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 = 50504652   

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))	BDBM50504652 (CHEMBL4579212) Show SMILES CCC1SCC(=O)N1c1c(C#N)c2CCCCn2c1C(=O)Nc1ccccc1 Show InChI InChI=1S/C21H22N4O2S/c1-2-18-25(17(26)13-28-18)19-15(12-22)16-10-6-7-11-24(16)20(19)21(27)23-14-8-4-3-5-9-14/h3-5,8-9,18H,2,6-7,10-11,13H2,1H3,(H,23,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
Umm Al-Qura University Curated by ChEMBL					Assay Description Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111780
					More data for this Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2 (Homo sapiens (Human))	BDBM50504652 (CHEMBL4579212) Show SMILES CCC1SCC(=O)N1c1c(C#N)c2CCCCn2c1C(=O)Nc1ccccc1 Show InChI InChI=1S/C21H22N4O2S/c1-2-18-25(17(26)13-28-18)19-15(12-22)16-10-6-7-11-24(16)20(19)21(27)23-14-8-4-3-5-9-14/h3-5,8-9,18H,2,6-7,10-11,13H2,1H3,(H,23,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
Umm Al-Qura University Curated by ChEMBL					Assay Description Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111780
					More data for this Ligand-Target Pair