< Back to small molecule database

BDBM50273125

E3L050632
Internal ID: BDB050632
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050632/BDB050632.sdf
Basic Properties
Compound ID
E3L050632
Internal ID
BDB050632
Molecular formula
C32H39F2NO4
Molecular weight
539.663000
Exact mass
539.284715
XLogP
6.8047
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 6
Activity summary
EC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
XWDWDQGJOOSFCU-GRPJKQKISA-N
SMILES
CCCOc1cc(F)c(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
Aliases
BDBM50273125 (preferred) (R)-2-{5-[(4-Adamantan-1-yl-2-fluoro-benzoylamino)-methyl]-2-fluoro-4-propoxy-benzyl}-butyric acid (source_name) BDBM50273125 (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:BDBM50273125 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273125 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273125 Open - 10.1016/j.bmcl.2008.07.046 PMID: 18662876
PubChem CID44587801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(F)c(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050632/BDB050632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050632/BDB050632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050632/BDB050632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050632/BDB050632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050632/BDB050632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50273125 EC50 200 nM Moderate DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273125 EC50 160 nM Moderate DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1