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BDBM50000016

E3L043067
Internal ID: BDB043067
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043067/BDB043067.sdf
Basic Properties
Compound ID
E3L043067
Internal ID
BDB043067
Molecular formula
C29H25NO4
Molecular weight
451.522000
Exact mass
451.178358
XLogP
5.6044
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
Ki < 3162.00000000 nM
1 activity record(s) imported
InChIKey
WJNQBFIXWQMTNI-MHZLTWQESA-N
SMILES
O=C(c1ccccc1)c1cccc(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)c1
Aliases
BDBM50000016 (preferred) (2S)-2-(3-benzoylanilino)-3-(4-phenylmethoxyphenyl)propanoic acid (source_name) BDBM50000016 (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:BDBM50000016 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000016 Open - 10.1021/jm9804127 PMID: 9836620
PubChem CID44364377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)c1cccc(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043067/BDB043067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043067/BDB043067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043067/BDB043067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043067/BDB043067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043067/BDB043067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000016 Ki <3162 nM Uncertain DOI: 10.1021/jm9804127
PMID: 9836620 		1