BDBM50204361 CHEMBL3915322

SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCn1sc2nc(C)cc(C)c2c1=O

InChI Key: InChIKey=AKRMHZAKOUMKRI-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50204361   

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-1 (COX-1) (Homo sapiens (Human))	BDBM50204361 (CHEMBL3915322) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CCn1sc2nc(C)cc(C)c2c1=O Show InChI InChI=1S/C22H25N3O4S/c1-13-9-14(2)23-21-20(13)22(27)25(30-21)8-6-19(26)24-7-5-15-10-17(28-3)18(29-4)11-16(15)12-24/h9-11H,5-8,12H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.97E+5	n/a	n/a	n/a	n/a	n/a	n/a
Wroclaw Medical University Curated by ChEMBL					Assay Description Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 2 mins followed by substrate addition in presence of TMPD b...				Bioorg Med Chem 25: 316-326 (2017) Article DOI: 10.1016/j.bmc.2016.10.036 BindingDB Entry DOI: 10.7270/Q21V5GZS
					More data for this Ligand-Target Pair
Cyclooxygenase (Homo sapiens (Human))	BDBM50204361 (CHEMBL3915322) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CCn1sc2nc(C)cc(C)c2c1=O Show InChI InChI=1S/C22H25N3O4S/c1-13-9-14(2)23-21-20(13)22(27)25(30-21)8-6-19(26)24-7-5-15-10-17(28-3)18(29-4)11-16(15)12-24/h9-11H,5-8,12H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.88E+5	n/a	n/a	n/a	n/a	n/a	n/a
Wroclaw Medical University Curated by ChEMBL					Assay Description Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 2 mins followed by substrate addition in presence of TMPD b...				Bioorg Med Chem 25: 316-326 (2017) Article DOI: 10.1016/j.bmc.2016.10.036 BindingDB Entry DOI: 10.7270/Q21V5GZS
					More data for this Ligand-Target Pair
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human))	BDBM50204361 (CHEMBL3915322) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CCn1sc2nc(C)cc(C)c2c1=O Show InChI InChI=1S/C22H25N3O4S/c1-13-9-14(2)23-21-20(13)22(27)25(30-21)8-6-19(26)24-7-5-15-10-17(28-3)18(29-4)11-16(15)12-24/h9-11H,5-8,12H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.02E+5	n/a	n/a	n/a	n/a	n/a	n/a
Wroclaw Medical University Curated by ChEMBL					Assay Description Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 2 mins followed by substrate addition in presence of TMPD b...				Bioorg Med Chem 25: 316-326 (2017) Article DOI: 10.1016/j.bmc.2016.10.036 BindingDB Entry DOI: 10.7270/Q21V5GZS
					More data for this Ligand-Target Pair
Cyclooxygenase (Homo sapiens (Human))	BDBM50204361 (CHEMBL3915322) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CCn1sc2nc(C)cc(C)c2c1=O Show InChI InChI=1S/C22H25N3O4S/c1-13-9-14(2)23-21-20(13)22(27)25(30-21)8-6-19(26)24-7-5-15-10-17(28-3)18(29-4)11-16(15)12-24/h9-11H,5-8,12H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.03E+5	n/a	n/a	n/a	n/a	n/a	n/a
Wroclaw Medical University Curated by ChEMBL					Assay Description Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 2 mins followed by substrate addition in presence of TMPD b...				Bioorg Med Chem 25: 316-326 (2017) Article DOI: 10.1016/j.bmc.2016.10.036 BindingDB Entry DOI: 10.7270/Q21V5GZS
					More data for this Ligand-Target Pair