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BDBM50471985

E3L057506
Internal ID: BDB057506
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057506/BDB057506.sdf
Basic Properties
Compound ID
E3L057506
Internal ID
BDB057506
Molecular formula
C31H26N2O5
Molecular weight
506.558000
Exact mass
506.184172
XLogP
5.3549
TPSA
108.6500
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 372.00000000 nM
1 activity record(s) imported
InChIKey
PYTSGKKGDQNEEA-LJAQVGFWSA-N
SMILES
N#Cc1cccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
Aliases
BDBM50471985 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-cyanophenoxy)ethoxy]phenyl]propanoic acid (source_name) BDBM50471985 (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:BDBM50471985 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471985 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10601672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057506/BDB057506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057506/BDB057506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057506/BDB057506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057506/BDB057506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057506/BDB057506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471985 Ki 372 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1