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BDBM50105358

E3L045836
Internal ID: BDB045836
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045836/BDB045836.sdf
Basic Properties
Compound ID
E3L045836
Internal ID
BDB045836
Molecular formula
C33H30ClNO5
Molecular weight
556.058000
Exact mass
555.181251
XLogP
7.3970
TPSA
69.9200
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
PCAGDDUBDAYPIT-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
Aliases
BDBM50105358 (preferred) 2-[1-Benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid (source_name) BDBM50105358 (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:BDBM50105358 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50105358 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50105358 Open - 10.1016/j.bmc.2015.04.046 PMID: 25982078
PubChem CID51039006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045836/BDB045836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045836/BDB045836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045836/BDB045836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045836/BDB045836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045836/BDB045836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50105358 EC50 8600 nM Low DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50105358 EC50 500 nM Moderate DOI: 10.1016/j.bmc.2015.04.046
PMID: 25982078 		1