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BDBM50081224

E3L045491
Internal ID: BDB045491
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045491/BDB045491.sdf
Basic Properties
Compound ID
E3L045491
Internal ID
BDB045491
Molecular formula
C30H41FN2O4
Molecular weight
512.666000
Exact mass
512.305036
XLogP
7.2850
TPSA
78.8700
HBA / HBD
3 / 2
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
VVLHLZMVXTZBDF-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
Aliases
BDBM50081224 (preferred) 2-(4-{2-[1-(5-Cyclohexyl-pentyl)-3-(4-fluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid (source_name) BDBM50081224 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50081224 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50081224 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081224 Open - 10.1021/jm9903601 PMID: 10508427
PubChem CID44348875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045491/BDB045491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045491/BDB045491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045491/BDB045491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045491/BDB045491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045491/BDB045491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50081224 EC50 150 nM Moderate DOI: 10.1021/jm9903601
PMID: 10508427 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50081224 EC50 1600 nM Low DOI: 10.1021/jm9903601
PMID: 10508427 		1