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BDBM50510094

E3L058415
Internal ID: BDB058415
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058415/BDB058415.sdf
Basic Properties
Compound ID
E3L058415
Internal ID
BDB058415
Molecular formula
C25H36O4
Molecular weight
400.559000
Exact mass
400.261360
XLogP
6.1905
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 991.00000000 nM
1 activity record(s) imported
InChIKey
XFQKYNGRQFOASX-CVZCJSSSSA-N
SMILES
CCCOC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
Aliases
BDBM50510094 (preferred) propyl (2E,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoate (source_name) BDBM50510094 (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:BDBM50510094 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510094 Open - 10.1021/acs.jnatprod.9b00003 PMID: 31268307
PubChem CID155527309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058415/BDB058415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058415/BDB058415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058415/BDB058415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058415/BDB058415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058415/BDB058415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50510094 EC50 991 nM Moderate DOI: 10.1021/acs.jnatprod.9b00003
PMID: 31268307 		1