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BDBM50517192

E3L058806
Internal ID: BDB058806
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058806/BDB058806.sdf
Basic Properties
Compound ID
E3L058806
Internal ID
BDB058806
Molecular formula
C30H34F3N3O5
Molecular weight
573.612000
Exact mass
573.245056
XLogP
5.3933
TPSA
93.1500
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 9600.00000000 nM
1 activity record(s) imported
InChIKey
KAYPKDQOZARIBE-LTGZKZEYSA-N
SMILES
CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCNCC1)C(=O)O
Aliases
BDBM50517192 (preferred) (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-(2-piperazin-1-ylethoxy)phenyl]methylidene]pentanoic acid (source_name) BDBM50517192 (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:BDBM50517192 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517192 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155547434 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)ccc1OCCN1CCNCC1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058806/BDB058806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058806/BDB058806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058806/BDB058806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058806/BDB058806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058806/BDB058806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517192 IC50 9600 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1