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BDBM50277754 2-(3-(7-hydroxy-4,5-dihydronaphtho[2,1-d]isoxazol-3-yl)propanamido)cyclopent-1-enecarboxylic acid::CHEMBL485326

SMILES: OC(=O)C1=C(CCC1)NC(=O)CCc1noc-2c1CCc1cc(O)ccc-21

InChI Key: InChIKey=JIRAUVHYTNPNIG-UHFFFAOYSA-N

Data: 3 IC50  1 EC50

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 = 50277754   
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
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50277754
PNG
(2-(3-(7-hydroxy-4,5-dihydronaphtho[2,1-d]isoxazol-...)
Show SMILES OC(=O)C1=C(CCC1)NC(=O)CCc1noc-2c1CCc1cc(O)ccc-21 |t:3|
Show InChI InChI=1S/C20H20N2O5/c23-12-5-7-13-11(10-12)4-6-14-17(22-27-19(13)14)8-9-18(24)21-16-3-1-2-15(16)20(25)26/h5,7,10,23H,1-4,6,8-9H2,(H,21,24)(H,25,26)
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PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using montelukast substrate


J Med Chem 52: 2587-602 (2009)


Article DOI: 10.1021/jm900151e
BindingDB Entry DOI: 10.7270/Q2RJ4JDG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50277754
PNG
(2-(3-(7-hydroxy-4,5-dihydronaphtho[2,1-d]isoxazol-...)
Show SMILES OC(=O)C1=C(CCC1)NC(=O)CCc1noc-2c1CCc1cc(O)ccc-21 |t:3|
Show InChI InChI=1S/C20H20N2O5/c23-12-5-7-13-11(10-12)4-6-14-17(22-27-19(13)14)8-9-18(24)21-16-3-1-2-15(16)20(25)26/h5,7,10,23H,1-4,6,8-9H2,(H,21,24)(H,25,26)
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PubMed
n/an/an/an/a 110n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay


J Med Chem 52: 2587-602 (2009)


Article DOI: 10.1021/jm900151e
BindingDB Entry DOI: 10.7270/Q2RJ4JDG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50277754
PNG
(2-(3-(7-hydroxy-4,5-dihydronaphtho[2,1-d]isoxazol-...)
Show SMILES OC(=O)C1=C(CCC1)NC(=O)CCc1noc-2c1CCc1cc(O)ccc-21 |t:3|
Show InChI InChI=1S/C20H20N2O5/c23-12-5-7-13-11(10-12)4-6-14-17(22-27-19(13)14)8-9-18(24)21-16-3-1-2-15(16)20(25)26/h5,7,10,23H,1-4,6,8-9H2,(H,21,24)(H,25,26)
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PubMed
n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]niacin from human GPR109A expressed in CHO cells


J Med Chem 52: 2587-602 (2009)


Article DOI: 10.1021/jm900151e
BindingDB Entry DOI: 10.7270/Q2RJ4JDG
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50277754
PNG
(2-(3-(7-hydroxy-4,5-dihydronaphtho[2,1-d]isoxazol-...)
Show SMILES OC(=O)C1=C(CCC1)NC(=O)CCc1noc-2c1CCc1cc(O)ccc-21 |t:3|
Show InChI InChI=1S/C20H20N2O5/c23-12-5-7-13-11(10-12)4-6-14-17(22-27-19(13)14)8-9-18(24)21-16-3-1-2-15(16)20(25)26/h5,7,10,23H,1-4,6,8-9H2,(H,21,24)(H,25,26)
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Article
PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate


J Med Chem 52: 2587-602 (2009)


Article DOI: 10.1021/jm900151e
BindingDB Entry DOI: 10.7270/Q2RJ4JDG
More data for this
Ligand-Target Pair