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BDBM50517202

E3L058816
Internal ID: BDB058816
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058816/BDB058816.sdf
Basic Properties
Compound ID
E3L058816
Internal ID
BDB058816
Molecular formula
C29H26FNO5
Molecular weight
487.527000
Exact mass
487.179501
XLogP
6.0933
TPSA
88.6200
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 6100.00000000 nM
1 activity record(s) imported
InChIKey
WYMAYMQPHLBVIP-PXLXIMEGSA-N
SMILES
CCC/C(=C\c1cc(OCc2ccc3[nH]c(=O)ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
Aliases
BDBM50517202 (preferred) (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[(2-oxo-1H-quinolin-6-yl)methoxy]phenyl]methylidene]pentanoic acid (source_name) BDBM50517202 (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:BDBM50517202 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517202 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155540058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC/C(=C\c1cc(OCc2ccc3[nH]c(=O)ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058816/BDB058816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058816/BDB058816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058816/BDB058816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058816/BDB058816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058816/BDB058816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517202 IC50 6100 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1