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BDBM50472004

E3L057525
Internal ID: BDB057525
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057525/BDB057525.sdf
Basic Properties
Compound ID
E3L057525
Internal ID
BDB057525
Molecular formula
C30H26BrNO4
Molecular weight
544.445000
Exact mass
543.104520
XLogP
6.4094
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 676.00000000 nM
1 activity record(s) imported
InChIKey
OVSZSLLPPIHXOS-NDEPHWFRSA-N
SMILES
O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(Br)c2)cc1)C(=O)O
Aliases
BDBM50472004 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-bromophenyl)ethoxy]phenyl]propanoic acid (source_name) BDBM50472004 (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:BDBM50472004 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472004 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10697795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(Br)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057525/BDB057525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057525/BDB057525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057525/BDB057525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057525/BDB057525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057525/BDB057525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472004 Ki 676 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1