< Back to small molecule database

BDBM50517197

E3L058811
Internal ID: BDB058811
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058811/BDB058811.sdf
Basic Properties
Compound ID
E3L058811
Internal ID
BDB058811
Molecular formula
C30H25F4NO5
Molecular weight
555.524000
Exact mass
555.166886
XLogP
7.4373
TPSA
77.8800
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 5700.00000000 nM
1 activity record(s) imported
InChIKey
KAQQLWPBBJGGLC-DEDYPNTBSA-N
SMILES
CC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O
Aliases
BDBM50517197 (preferred) (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]butanoic acid (source_name) BDBM50517197 (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:BDBM50517197 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517197 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155565702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058811/BDB058811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058811/BDB058811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058811/BDB058811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058811/BDB058811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058811/BDB058811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517197 IC50 5700 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1