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BDBM50471979

E3L057500
Internal ID: BDB057500
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057500/BDB057500.sdf
Basic Properties
Compound ID
E3L057500
Internal ID
BDB057500
Molecular formula
C29H25N3O7
Molecular weight
527.533000
Exact mass
527.169250
XLogP
4.7864
TPSA
140.8900
HBA / HBD
8 / 2
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
JMDKQXZISRXZRU-SANMLTNESA-N
SMILES
O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc([N+](=O)[O-])cn2)cc1)C(=O)O
Aliases
BDBM50471979 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]phenyl]propanoic acid (source_name) BDBM50471979 (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:BDBM50471979 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471979 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10839878 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(OCCOc2ccc([N+](=O)[O-])cn2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057500/BDB057500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057500/BDB057500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057500/BDB057500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057500/BDB057500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057500/BDB057500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471979 Ki 91 nM High DOI: 10.1021/jm980413z
PMID: 9836621 		1