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BDBM50394200

E3L054990
Internal ID: BDB054990
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054990/BDB054990.sdf
Basic Properties
Compound ID
E3L054990
Internal ID
BDB054990
Molecular formula
C38H45NO4
Molecular weight
579.781000
Exact mass
579.334859
XLogP
7.7493
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
13
Heavy atoms / rings
43 / 7
Activity summary
EC50 unknown 9.20000000 nM
2 activity record(s) imported
InChIKey
LRXGJOXZHIWAFZ-MAWGWABVSA-N
SMILES
CCCOc1ccc(C[C@H](CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50394200 (preferred) (2S)-2-[[3-[[[4-(1-adamantyl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-4-phenylbutanoic acid (source_name) BDBM50394200 (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:BDBM50394200 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50394200 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394200 Open - 10.1016/j.bmc.2012.08.061 PMID: 23022278
PubChem CID56929220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C[C@H](CCc2ccccc2)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/BDB054990/BDB054990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054990/BDB054990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054990/BDB054990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054990/BDB054990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054990/BDB054990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50394200 EC50 770 nM Moderate DOI: 10.1016/j.bmc.2012.08.061
PMID: 23022278 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50394200 EC50 9.2 nM Very high DOI: 10.1016/j.bmc.2012.08.061
PMID: 23022278 		1