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BDBM50000018

E3L043069
Internal ID: BDB043069
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043069/BDB043069.sdf
Basic Properties
Compound ID
E3L043069
Internal ID
BDB043069
Molecular formula
C29H29NO4
Molecular weight
455.554000
Exact mass
455.209658
XLogP
5.7261
TPSA
68.1200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Ki < 3162.00000000 nM
1 activity record(s) imported
InChIKey
WIUHPUGUXSHIOP-QNBFMKIVSA-N
SMILES
COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(\C)C1=C(O)c2ccccc2CC1
Aliases
BDBM50000018 (preferred) BDBM50000018 (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:BDBM50000018 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000018 Open - 10.1021/jm9804127 PMID: 9836620
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(\C)C1=C(O)c2ccccc2CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043069/BDB043069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043069/BDB043069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043069/BDB043069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043069/BDB043069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043069/BDB043069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000018 Ki <3162 nM Uncertain DOI: 10.1021/jm9804127
PMID: 9836620 		1