< Back to small molecule database

BDBM50517213

E3L058827
Internal ID: BDB058827
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058827/BDB058827.sdf
Basic Properties
Compound ID
E3L058827
Internal ID
BDB058827
Molecular formula
C30H27F3N2O5
Molecular weight
552.549000
Exact mass
552.187207
XLogP
7.0833
TPSA
90.7700
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
UIDGARYWPWDPOA-KGENOOAVSA-N
SMILES
CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccncc1)C(=O)O
Aliases
BDBM50517213 (preferred) (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-(pyridin-4-ylmethoxy)phenyl]methylidene]pentanoic acid (source_name) BDBM50517213 (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:BDBM50517213 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517213 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155554537 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)ccc1OCc1ccncc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058827/BDB058827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058827/BDB058827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058827/BDB058827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058827/BDB058827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058827/BDB058827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517213 IC50 4700 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1