< Back to small molecule database

BDBM50510091

E3L058412
Internal ID: BDB058412
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058412/BDB058412.sdf
Basic Properties
Compound ID
E3L058412
Internal ID
BDB058412
Molecular formula
C25H36O4
Molecular weight
400.559000
Exact mass
400.261360
XLogP
6.4051
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
JXYNJRKTLXPWRO-CVZCJSSSSA-N
SMILES
CCCOc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)O)O2
Aliases
BDBM50510091 (preferred) (2E,6E)-9-[(2R)-2,8-dimethyl-6-propoxy-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid (source_name) BDBM50510091 (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:BDBM50510091 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50510091 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510091 Open - 10.1021/acs.jnatprod.9b00003 PMID: 31268307
PubChem CID155541750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)O)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058412/BDB058412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058412/BDB058412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058412/BDB058412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058412/BDB058412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058412/BDB058412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50510091 EC50 1000 nM Moderate DOI: 10.1021/acs.jnatprod.9b00003
PMID: 31268307 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50510091 EC50 1692 nM Low DOI: 10.1021/acs.jnatprod.9b00003
PMID: 31268307 		1