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BDBM50181904

E3L047757
Internal ID: BDB047757
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047757/BDB047757.sdf
Basic Properties
Compound ID
E3L047757
Internal ID
BDB047757
Molecular formula
C30H25NO5
Molecular weight
479.532000
Exact mass
479.173273
XLogP
5.9580
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 484.00000000 nM
4 activity record(s) imported
InChIKey
YLXUCIABXCKZJS-UHFFFAOYSA-N
SMILES
O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
Aliases
BDBM50181904 (preferred) 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic Acid (source_name) BDBM50181904 (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:BDBM50181904 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50181904 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181904 Open - 10.1021/jm0510373; 10.1016/j.bmc.2012.04.005 PMID: 16451087; 22564380
PubChem CID11294565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047757/BDB047757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047757/BDB047757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047757/BDB047757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047757/BDB047757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047757/BDB047757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181904 IC50 484 nM Moderate DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181904 IC50 484 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181904 IC50 629 nM Moderate DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181904 IC50 630 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1