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BDBM50517201

E3L058815
Internal ID: BDB058815
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058815/BDB058815.sdf
Basic Properties
Compound ID
E3L058815
Internal ID
BDB058815
Molecular formula
C30H28FNO4
Molecular weight
485.555000
Exact mass
485.200237
XLogP
7.1084
TPSA
68.6500
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
GMSMOGYDFYZPBC-LFVJCYFKSA-N
SMILES
CCC/C(=C\c1cc(OCc2ccc3nc(C)ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
Aliases
BDBM50517201 (preferred) (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[(2-methylquinolin-6-yl)methoxy]phenyl]methylidene]pentanoic acid (source_name) BDBM50517201 (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:BDBM50517201 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517201 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155549826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC/C(=C\c1cc(OCc2ccc3nc(C)ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058815/BDB058815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058815/BDB058815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058815/BDB058815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058815/BDB058815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058815/BDB058815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517201 IC50 4200 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1