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BDBM50597767

E3L062322
Internal ID: BDB062322
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062322/BDB062322.sdf
Basic Properties
Compound ID
E3L062322
Internal ID
BDB062322
Molecular formula
C22H22O3
Molecular weight
334.415000
Exact mass
334.156895
XLogP
4.3014
TPSA
57.5300
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
FZHIDDAEMKDZBD-JRZJBTRGSA-N
SMILES
C=C(C)C1Cc2cc3c(cc2C1)C(=O)C[C@@H](c1ccc(O)c(O)c1)C3
Aliases
BDBM50597767 (preferred) (6S)-6-(3,4-dihydroxyphenyl)-2-prop-1-en-2-yl-1,2,3,5,6,7-hexahydrocyclopenta[g]naphthalen-8-one (source_name) BDBM50597767 (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:BDBM50597767 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597767 Open - 10.7270/Q2BP06TV PMID: 34743062
PubChem CID168291517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C1Cc2cc3c(cc2C1)C(=O)C[C@@H](c1ccc(O)c(O)c1)C3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062322/BDB062322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062322/BDB062322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062322/BDB062322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062322/BDB062322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062322/BDB062322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50597767 Ki 4700 nM Low DOI: 10.7270/Q2BP06TV
PMID: 34743062 		1