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BDBM16111 2-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid::Biphenyl-4-ylcarbamoyl Cyclopentene Analog 2::CHEMBL197194

SMILES: COc1cccc(c1)-c1ccc(NC(=O)C2=C(CCC2)C(O)=O)c(F)c1

InChI Key: InChIKey=XPRDUGXOWVXZLL-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 16111   
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
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM16111
PNG
(2-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}c...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)C2=C(CCC2)C(O)=O)c(F)c1
Show InChI InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)
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Article
PubMed
n/an/a 134n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay


Bioorg Med Chem Lett 15: 4854-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.053
BindingDB Entry DOI: 10.7270/Q2HX1C7N
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Homo sapiens (Human))
BDBM16111
PNG
(2-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}c...)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)C2=C(CCC2)C(O)=O)c(F)c1
Show InChI InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)
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Article
PubMed
n/an/a 134n/an/an/an/a8.025



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


Bioorg Med Chem Lett 16: 267-70 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.011
BindingDB Entry DOI: 10.7270/Q2CJ8BQ4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)