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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: 1 PDB ID matches 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)
LigandTarget/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
pHTemp
°C
Cyclooxygenase


(Homo sapiens (human))
BDBM40128
PNG
(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
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents

PubMed
>1.00E+4n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM40128
PNG
(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

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents

PubMed
>1.00E+4n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM40128
PNG
(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
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents

PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM40128
PNG
(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
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents

PubMed
>1.00E+4n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM40128
PNG
(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

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents

PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40128
PNG
(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

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents

PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair