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BDBM50490819

E3L057690
Internal ID: BDB057690
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057690/BDB057690.sdf
Basic Properties
Compound ID
E3L057690
Internal ID
BDB057690
Molecular formula
C20H24O4
Molecular weight
328.408000
Exact mass
328.167459
XLogP
4.8731
TPSA
48.6700
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
24 / 2
Activity summary
Ki unknown 10700.00000000 nM
5 activity record(s) imported
InChIKey
NLNMITFNBJXRRP-XNTDXEJSSA-N
SMILES
COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
Aliases
BDBM50490819 (preferred) 7-((2E)-3,7-Dimethylocta-2,6-Dienoxy)-6-Methoxychromen-2-One (source_name) BDBM50490819 (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:BDBM50490819 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50490819 Open - 10.7270/Q2MS3XZ0 PMID: 36529937
PubChem CID5319406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057690/BDB057690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057690/BDB057690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057690/BDB057690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057690/BDB057690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057690/BDB057690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50490819 EC50 25800 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50490819 EC50 17300 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50490819 EC50 >30000 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50490819 Ki 10700 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1