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BDBM21827

E3L000512
Internal ID: BDB000512
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000512/BDB000512.sdf
Basic Properties
Compound ID
E3L000512
Internal ID
BDB000512
Molecular formula
C25H29NO5
Molecular weight
423.509000
Exact mass
423.204573
XLogP
5.4411
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 173.00000000 nM
2 activity record(s) imported
InChIKey
NUTUSSDZMGFKKF-SFHVURJKSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C)noc12
Aliases
BDBM21827 (preferred) 2-[(1S)-5-{3-[(3-methyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21827 (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:BDBM21827 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21827 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21827 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID9910188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000512/BDB000512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000512/BDB000512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000512/BDB000512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000512/BDB000512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000512/BDB000512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21827 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21827 EC50 173 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1