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BDBM50373705

E3L054350
Internal ID: BDB054350
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054350/BDB054350.sdf
Basic Properties
Compound ID
E3L054350
Internal ID
BDB054350
Molecular formula
C29H35NO4
Molecular weight
461.602000
Exact mass
461.256609
XLogP
5.3562
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 6
Activity summary
EC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
BAMPTNHBDXHDRO-UHFFFAOYSA-N
SMILES
COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50373705 (preferred) 3-[3-[[[4-(1-Adamantyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-methylpropanoic acid (source_name) BDBM50373705 (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:BDBM50373705 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50373705 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373705 Open - 10.1016/j.bmcl.2007.12.001 PMID: 18162399
PubChem CID24890512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC(C)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/BDB054350/BDB054350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054350/BDB054350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054350/BDB054350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054350/BDB054350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054350/BDB054350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373705 EC50 41 nM High DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50373705 EC50 280 nM Moderate DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1