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BDBM50213558 2-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-pyrrol-2-yl] acetic acid::CHEMBL396182

SMILES: OC(=O)Cc1cccn1-c1ccc2OCCOc2c1

InChI Key: InChIKey=IBIFILNFQVGVIU-UHFFFAOYSA-N

Data: 3 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50213558   
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
Dehydrogenase/reductase SDR family member 9


(Rattus norvegicus)
BDBM50213558
PNG
(2-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-pyrrol-2-y...)
Show SMILES OC(=O)Cc1cccn1-c1ccc2OCCOc2c1
Show InChI InChI=1S/C14H13NO4/c16-14(17)9-10-2-1-5-15(10)11-3-4-12-13(8-11)19-7-6-18-12/h1-5,8H,6-7,9H2,(H,16,17)
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reduction


Bioorg Med Chem 15: 4876-90 (2007)


Article DOI: 10.1016/j.bmc.2007.04.050
BindingDB Entry DOI: 10.7270/Q2VH5PN7
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50213558
PNG
(2-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-pyrrol-2-y...)
Show SMILES OC(=O)Cc1cccn1-c1ccc2OCCOc2c1
Show InChI InChI=1S/C14H13NO4/c16-14(17)9-10-2-1-5-15(10)11-3-4-12-13(8-11)19-7-6-18-12/h1-5,8H,6-7,9H2,(H,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood after 15 mins


Bioorg Med Chem 15: 4876-90 (2007)


Article DOI: 10.1016/j.bmc.2007.04.050
BindingDB Entry DOI: 10.7270/Q2VH5PN7
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50213558
PNG
(2-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-pyrrol-2-y...)
Show SMILES OC(=O)Cc1cccn1-c1ccc2OCCOc2c1
Show InChI InChI=1S/C14H13NO4/c16-14(17)9-10-2-1-5-15(10)11-3-4-12-13(8-11)19-7-6-18-12/h1-5,8H,6-7,9H2,(H,16,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood after 15 mins


Bioorg Med Chem 15: 4876-90 (2007)


Article DOI: 10.1016/j.bmc.2007.04.050
BindingDB Entry DOI: 10.7270/Q2VH5PN7
More data for this
Ligand-Target Pair