< Back to small molecule database

BDBM50129721

E3L046252
Internal ID: BDB046252
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046252/BDB046252.sdf
Basic Properties
Compound ID
E3L046252
Internal ID
BDB046252
Molecular formula
C27H38F2O3
Molecular weight
448.594000
Exact mass
448.278902
XLogP
7.6961
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
11
Heavy atoms / rings
32 / 1
Activity summary
EC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
HHIXIADJLOVLQC-BVSJNERWSA-N
SMILES
CCC(C)(C)c1cc(\C(C)=C/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
Aliases
BDBM50129721 (preferred) 7-[2-(2,2-Difluoro-ethoxy)-3,5-bis-(1,1-dimethyl-propyl)-phenyl]-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129721 (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:BDBM50129721 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129721 Open - 10.1021/jm020340q PMID: 12801232
PubChem CID11080831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)c1cc(\C(C)=C/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046252/BDB046252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046252/BDB046252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046252/BDB046252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046252/BDB046252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046252/BDB046252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129721 EC50 11 nM High DOI: 10.1021/jm020340q
PMID: 12801232 		1