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BDBM50309067

E3L051759
Internal ID: BDB051759
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051759/BDB051759.sdf
Basic Properties
Compound ID
E3L051759
Internal ID
BDB051759
Molecular formula
C26H32N2O4
Molecular weight
436.552000
Exact mass
436.236208
XLogP
5.3719
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
MTOASPZWVHPDGB-FZEFFVDLSA-N
SMILES
C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2c(c1)CCCC2
Aliases
BDBM50309067 (preferred) (4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid (source_name) BDBM50309067 (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:BDBM50309067 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50309067 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309067 Open - 10.1016/j.bmcl.2009.12.022 PMID: 20022492
PubChem CID46229869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2c(c1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051759/BDB051759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051759/BDB051759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051759/BDB051759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051759/BDB051759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051759/BDB051759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50309067 EC50 3 nM Very high DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50309067 EC50 200 nM Moderate DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1