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BDBM50634750

E3L064505
Internal ID: BDB064505
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064505/BDB064505.sdf
Basic Properties
Compound ID
E3L064505
Internal ID
BDB064505
Molecular formula
C22H28BrN3O3
Molecular weight
462.388000
Exact mass
461.131404
XLogP
4.0251
TPSA
65.9000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 2400.00000000 nM
2 activity record(s) imported
InChIKey
CXAMMFRWCIAQIL-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3ccc(Br)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50634750 (preferred) 2-[4-[[4-(5-Bromo-2-pyridinyl)piperazin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50634750 (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:BDBM50634750 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634750 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634750 Open - 10.7270/Q25X2FHB PMID: 38522113
PubChem CID176104603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3ccc(Br)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064505/BDB064505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064505/BDB064505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064505/BDB064505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064505/BDB064505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064505/BDB064505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50634750 EC50 2400 nM Low DOI: 10.7270/Q25X2FHB
PMID: 38522113 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50634750 EC50 3600 nM Low DOI: 10.7270/Q25X2FHB
PMID: 38522113 		1