< Back to small molecule database

BDBM50000011

E3L043062
Internal ID: BDB043062
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043062/BDB043062.sdf
Basic Properties
Compound ID
E3L043062
Internal ID
BDB043062
Molecular formula
C29H27NO3
Molecular weight
437.539000
Exact mass
437.199094
XLogP
5.9642
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
Ki < 3162.00000000 nM
1 activity record(s) imported
InChIKey
RIXBXFGNPMGJKG-NDEPHWFRSA-N
SMILES
O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1Cc1ccccc1
Aliases
BDBM50000011 (preferred) (2S)-2-(2-benzylanilino)-3-(4-phenylmethoxyphenyl)propanoic acid (source_name) BDBM50000011 (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:BDBM50000011 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000011 Open - 10.1021/jm9804127 PMID: 9836620
PubChem CID44364622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043062/BDB043062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043062/BDB043062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043062/BDB043062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043062/BDB043062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043062/BDB043062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000011 Ki <3162 nM Uncertain DOI: 10.1021/jm9804127
PMID: 9836620 		1