< Back to small molecule database

BDBM21780

E3L000465
Internal ID: BDB000465
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000465/BDB000465.sdf
Basic Properties
Compound ID
E3L000465
Internal ID
BDB000465
Molecular formula
C28H27NO4
Molecular weight
441.527000
Exact mass
441.194008
XLogP
6.1873
TPSA
71.5500
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 5
Activity summary
EC50 unknown 740.00000000 nM
4 activity record(s) imported
InChIKey
DIEDSCKQKIQIST-QHCPKHFHSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccc5cc[nH]c5c4)cc3)ccc21
Aliases
BDBM21780 (preferred) 2-[(1S)-5-{3-[4-(1H-indol-6-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21780 (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:BDBM21780 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21780 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21780 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID16110438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccc5cc[nH]c5c4)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000465/BDB000465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000465/BDB000465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000465/BDB000465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000465/BDB000465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000465/BDB000465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21780 EC50 151530 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21780 EC50 6600 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21780 EC50 740 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21780 EC50 1380380 nM Low DOI: 10.1007/s00044-011-9599-z 1