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BDBM50200399

E3L048338
Internal ID: BDB048338
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048338/BDB048338.sdf
Basic Properties
Compound ID
E3L048338
Internal ID
BDB048338
Molecular formula
C27H31N3O3
Molecular weight
445.563000
Exact mass
445.236542
XLogP
5.1158
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 565.00000000 nM
1 activity record(s) imported
InChIKey
BESRZLMEODTHCH-QFIPXVFZSA-N
SMILES
CCc1ccc(-c2nccc(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
Aliases
BDBM50200399 (preferred) (S)-2-(5-(3-((2-(4-ethylphenyl)pyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50200399 (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:BDBM50200399 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200399 Open - 10.1016/j.bmcl.2006.11.025 PMID: 17157013
PubChem CID44439724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2nccc(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/BDB048338/BDB048338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048338/BDB048338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048338/BDB048338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048338/BDB048338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048338/BDB048338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50200399 EC50 565 nM Moderate DOI: 10.1016/j.bmcl.2006.11.025
PMID: 17157013 		1