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BDBM50517203

E3L058817
Internal ID: BDB058817
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058817/BDB058817.sdf
Basic Properties
Compound ID
E3L058817
Internal ID
BDB058817
Molecular formula
C31H36F3N3O5
Molecular weight
587.639000
Exact mass
587.260706
XLogP
5.7355
TPSA
84.3600
HBA / HBD
7 / 1
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 4700.00000000 nM
2 activity record(s) imported
InChIKey
LDPMEAUNDPPERB-OQKWZONESA-N
SMILES
CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O
Aliases
BDBM50517203 (preferred) (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylidene]pentanoic acid (source_name) BDBM50517203 (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:BDBM50517203 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517203 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155531976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058817/BDB058817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058817/BDB058817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058817/BDB058817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058817/BDB058817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058817/BDB058817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517203 IC50 6400 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517203 IC50 4700 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1