BDBM40128 MLS000069541::NABUMETONE::SMR000058835::cid_4409

SMILES: COc1ccc2cc(CCC(C)=O)ccc2c1

InChI Key: InChIKey=BLXXJMDCKKHMKV-UHFFFAOYSA-N

Data: 5 KI  1 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 6 hits for monomerid = 40128   

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))	BDBM40128 (MLS000069541 | NABUMETONE | SMR000058835 | cid_440...) Show SMILES COc1ccc2cc(CCC(C)=O)ccc2c1 Show InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents	DrugBank Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Bartholomew's and the Royal London School of Medicine and Dentistry Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 96: 7563-8 (1999) Article DOI: 10.1073/pnas.96.13.7563 BindingDB Entry DOI: 10.7270/Q21G0JT4
					More data for this Ligand-Target Pair
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human))	BDBM40128 (MLS000069541 | NABUMETONE | SMR000058835 | cid_440...) Show SMILES COc1ccc2cc(CCC(C)=O)ccc2c1 Show InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Bartholomew's and the Royal London School of Medicine and Dentistry Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 96: 7563-8 (1999) Article DOI: 10.1073/pnas.96.13.7563 BindingDB Entry DOI: 10.7270/Q21G0JT4
					More data for this Ligand-Target Pair
Cyclooxygenase (Homo sapiens (Human))	BDBM40128 (MLS000069541 | NABUMETONE | SMR000058835 | cid_440...) Show SMILES COc1ccc2cc(CCC(C)=O)ccc2c1 Show InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents	DrugBank Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dallas Department of Veterans Affairs Medical Center Curated by PDSP Ki Database									Am J Med 104: 413-21 (1998) Article DOI: 10.1016/s0002-9343(98)00091-6 BindingDB Entry DOI: 10.7270/Q2F18X97
					More data for this Ligand-Target Pair
Cyclooxygenase (Homo sapiens (Human))	BDBM40128 (MLS000069541 | NABUMETONE | SMR000058835 | cid_440...) Show SMILES COc1ccc2cc(CCC(C)=O)ccc2c1 Show InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents	DrugBank Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Bartholomew's and the Royal London School of Medicine and Dentistry Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 96: 7563-8 (1999) Article DOI: 10.1073/pnas.96.13.7563 BindingDB Entry DOI: 10.7270/Q21G0JT4
					More data for this Ligand-Target Pair
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human))	BDBM40128 (MLS000069541 | NABUMETONE | SMR000058835 | cid_440...) Show SMILES COc1ccc2cc(CCC(C)=O)ccc2c1 Show InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dallas Department of Veterans Affairs Medical Center Curated by PDSP Ki Database									Am J Med 104: 413-21 (1998) Article DOI: 10.1016/s0002-9343(98)00091-6 BindingDB Entry DOI: 10.7270/Q2F18X97
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM40128 (MLS000069541 | NABUMETONE | SMR000058835 | cid_440...) Show SMILES COc1ccc2cc(CCC(C)=O)ccc2c1 Show InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents	PCBioAssay	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Molecular Libraries Screening Center Curated by PubChem BioAssay					Assay Description NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
					More data for this Ligand-Target Pair