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BDBM50597765

E3L062320
Internal ID: BDB062320
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062320/BDB062320.sdf
Basic Properties
Compound ID
E3L062320
Internal ID
BDB062320
Molecular formula
C22H22O4
Molecular weight
350.414000
Exact mass
350.151809
XLogP
4.4977
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 17900.00000000 nM
1 activity record(s) imported
InChIKey
WJRHETAREHGGMI-HNNXBMFYSA-N
SMILES
COc1ccc([C@@H]2CC(=O)c3cc4c(cc3C2)OC(C)(C)C=C4)cc1O
Aliases
BDBM50597765 (preferred) (8S)-8-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-8,9-dihydro-7H-benzo[g]chromen-6-one (source_name) BDBM50597765 (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:BDBM50597765 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597765 Open - 10.7270/Q2BP06TV PMID: 34743062
PubChem CID168273210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H]2CC(=O)c3cc4c(cc3C2)OC(C)(C)C=C4)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062320/BDB062320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062320/BDB062320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062320/BDB062320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062320/BDB062320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062320/BDB062320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50597765 Ki 17900 nM Low DOI: 10.7270/Q2BP06TV
PMID: 34743062 		1