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BDBM50351425

E3L053623
Internal ID: BDB053623
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053623/BDB053623.sdf
Basic Properties
Compound ID
E3L053623
Internal ID
BDB053623
Molecular formula
C31H30F6O4
Molecular weight
580.565000
Exact mass
580.204829
XLogP
8.6254
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
13
Heavy atoms / rings
41 / 3
Activity summary
EC50 unknown 7200.00000000 nM
1 activity record(s) imported
InChIKey
LKYYLGBNRZLTJP-FCDQGJHFSA-N
SMILES
CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCCc1ccc(C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50351425 (preferred) (2E)-2-[[2,5-bis[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methylidene]hexanoic acid (source_name) BDBM50351425 (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:BDBM50351425 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50351425 Open - 10.1016/j.bmc.2011.08.003 PMID: 21873070
PubChem CID53363313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCCc1ccc(C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053623/BDB053623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053623/BDB053623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053623/BDB053623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053623/BDB053623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053623/BDB053623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50351425 EC50 7200 nM Low DOI: 10.1016/j.bmc.2011.08.003
PMID: 21873070 		1