< Back to small molecule database

BDBM50200406

E3L048345
Internal ID: BDB048345
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048345/BDB048345.sdf
Basic Properties
Compound ID
E3L048345
Internal ID
BDB048345
Molecular formula
C29H35N3O3
Molecular weight
473.617000
Exact mass
473.267842
XLogP
5.6782
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
NVYFLRDURLXFRQ-DEOSSOPVSA-N
SMILES
CCc1ccc(-c2ncc(CC)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
Aliases
BDBM50200406 (preferred) (S)-2-(5-(3-((5-ethyl-2-(4-ethylphenyl)pyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200406 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200406 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200406 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID44439726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2ncc(CC)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048345/BDB048345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048345/BDB048345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048345/BDB048345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048345/BDB048345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048345/BDB048345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200406 EC50 120 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1