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BDBM50427623 CHEMBL2323476

SMILES: Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=UEEDYBNIUXWFAP-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 = 50427623   
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-2 (COX-2)


(Mus musculus (Mouse))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.19E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50427623
PNG
(CHEMBL2323476)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H13ClFNO3/c1-10-14(9-17(22)23)15-8-13(20)6-7-16(15)21(10)18(24)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H,22,23)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by discontinuous radioactive TLC assay


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair