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BDBM50213553 (S)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propanoic acid::CHEMBL236433

SMILES: C[C@H](C(O)=O)c1ccc2OCCOc2c1

InChI Key: InChIKey=REEHPTZXDPTHNZ-ZETCQYMHSA-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 = 50213553   
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)
BDBM50213553
PNG
((S)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propano...)
Show SMILES C[C@H](C(O)=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C11H12O4/c1-7(11(12)13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3,(H,12,13)/t7-/m0/s1
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Article
PubMed
n/an/a>1.00E+6n/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-1 (COX-1)


(Homo sapiens (Human))
BDBM50213553
PNG
((S)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propano...)
Show SMILES C[C@H](C(O)=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C11H12O4/c1-7(11(12)13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3,(H,12,13)/t7-/m0/s1
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Article
PubMed
n/an/a 1.30E+4n/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
Dehydrogenase/reductase SDR family member 9


(Rattus norvegicus)
BDBM50213553
PNG
((S)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propano...)
Show SMILES C[C@H](C(O)=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C11H12O4/c1-7(11(12)13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3,(H,12,13)/t7-/m0/s1
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Article
PubMed
n/an/a 3.00E+5n/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))
BDBM50213553
PNG
((S)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propano...)
Show SMILES C[C@H](C(O)=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C11H12O4/c1-7(11(12)13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3,(H,12,13)/t7-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 1.65E+4n/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