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BDBM50471971

E3L057492
Internal ID: BDB057492
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057492/BDB057492.sdf
Basic Properties
Compound ID
E3L057492
Internal ID
BDB057492
Molecular formula
C30H28N2O5S
Molecular weight
528.630000
Exact mass
528.171893
XLogP
5.6001
TPSA
97.7500
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
SIZIHIQGQOCHRG-SANMLTNESA-N
SMILES
COc1cccc(SCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
Aliases
BDBM50471971 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-[(6-methoxy-2-pyridinyl)sulfanyl]ethoxy]phenyl]propanoic acid (source_name) BDBM50471971 (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:BDBM50471971 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471971 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10530201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(SCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057492/BDB057492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057492/BDB057492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057492/BDB057492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057492/BDB057492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057492/BDB057492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471971 Ki 158 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1