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BDBM50373702

E3L054347
Internal ID: BDB054347
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054347/BDB054347.sdf
Basic Properties
Compound ID
E3L054347
Internal ID
BDB054347
Molecular formula
C35H47NO4
Molecular weight
545.764000
Exact mass
545.350509
XLogP
7.6968
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
14
Heavy atoms / rings
40 / 6
Activity summary
EC50 unknown 620.00000000 nM
2 activity record(s) imported
InChIKey
PCCSZLRCEHQSME-UHFFFAOYSA-N
SMILES
CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50373702 (preferred) 2-[[3-[[[4-(1-Adamantyl)benzoyl]amino]methyl]-4-hexoxyphenyl]methyl]butanoic acid (source_name) BDBM50373702 (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:BDBM50373702 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50373702 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373702 Open - 10.1016/j.bmcl.2007.12.001 PMID: 18162399
PubChem CID24890684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCOc1ccc(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/BDB054347/BDB054347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054347/BDB054347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054347/BDB054347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054347/BDB054347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054347/BDB054347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373702 EC50 1400 nM Low DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50373702 EC50 620 nM Moderate DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1