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BDBM50273055

E3L050623
Internal ID: BDB050623
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050623/BDB050623.sdf
Basic Properties
Compound ID
E3L050623
Internal ID
BDB050623
Molecular formula
C31H38FNO4
Molecular weight
507.646000
Exact mass
507.278487
XLogP
6.2755
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 6
Activity summary
EC50 unknown 7.10000000 nM
2 activity record(s) imported
InChIKey
KGCCMHIRXXLQQG-UHFFFAOYSA-N
SMILES
CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50273055 (preferred) 2-[[5-[[[4-(1-Adamantyl)benzoyl]amino]methyl]-4-ethoxy-2-fluorophenyl]methyl]butanoic acid (source_name) BDBM50273055 (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:BDBM50273055 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273055 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273055 Open - 10.1016/j.bmcl.2008.07.046 PMID: 18662876
PubChem CID44587737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050623/BDB050623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050623/BDB050623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050623/BDB050623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050623/BDB050623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050623/BDB050623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50273055 EC50 7.1 nM Very high DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273055 EC50 24 nM High DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1