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BDBM50109544

E3L045945
Internal ID: BDB045945
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045945/BDB045945.sdf
Basic Properties
Compound ID
E3L045945
Internal ID
BDB045945
Molecular formula
C24H24N2O4
Molecular weight
404.466000
Exact mass
404.173607
XLogP
4.3007
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
OCSNIPAKIFPWTJ-QHCPKHFHSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
Aliases
BDBM50109544 (preferred) (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid (source_name) BDBM50109544 (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:BDBM50109544 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109544 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109544 Open - 10.1021/jm010964g; 10.1007/s00044-011-9818-7 PMID: 11831892
PubChem CID11784454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045945/BDB045945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045945/BDB045945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045945/BDB045945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045945/BDB045945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045945/BDB045945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109544 EC50 141 nM Moderate DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109544 EC50 140 nM Moderate DOI: 10.1021/jm010964g
PMID: 11831892 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109544 EC50 11 nM High DOI: 10.1021/jm010964g
PMID: 11831892 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109544 EC50 11 nM High DOI: 10.1007/s00044-011-9818-7 1