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BDBM50597764

E3L062319
Internal ID: BDB062319
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062319/BDB062319.sdf
Basic Properties
Compound ID
E3L062319
Internal ID
BDB062319
Molecular formula
C21H20O4
Molecular weight
336.387000
Exact mass
336.136159
XLogP
4.1947
TPSA
66.7600
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 5800.00000000 nM
1 activity record(s) imported
InChIKey
PCGPJCTUZODOJY-AWEZNQCLSA-N
SMILES
CC1(C)C=Cc2cc3c(cc2O1)C[C@H](c1ccc(O)c(O)c1)CC3=O
Aliases
BDBM50597764 (preferred) (8S)-8-(3,4-dihydroxyphenyl)-2,2-dimethyl-8,9-dihydro-7H-benzo[g]chromen-6-one (source_name) BDBM50597764 (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:BDBM50597764 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597764 Open - 10.7270/Q2BP06TV PMID: 34743062
PubChem CID168288979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C=Cc2cc3c(cc2O1)C[C@H](c1ccc(O)c(O)c1)CC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062319/BDB062319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062319/BDB062319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062319/BDB062319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062319/BDB062319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062319/BDB062319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50597764 Ki 5800 nM Low DOI: 10.7270/Q2BP06TV
PMID: 34743062 		1