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BDBM50341147

E3L053195
Internal ID: BDB053195
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053195/BDB053195.sdf
Basic Properties
Compound ID
E3L053195
Internal ID
BDB053195
Molecular formula
C28H30N2O4
Molecular weight
458.558000
Exact mass
458.220557
XLogP
5.2567
TPSA
81.4200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
JRGBCBYJNSFBBY-VQHVLOKHSA-N
SMILES
Cc1ccc(C(=O)c2nc3c(n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)CCCC3)cc1
Aliases
BDBM50341147 (preferred) (E)-2-methyl-2-(3-(3-(2-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1H-benzo[d]imidazol-1-yl)prop-1-enyl)phenoxy)propanoic acid (source_name) BDBM50341147 (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:BDBM50341147 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50341147 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341147 Open - 10.1016/j.bmcl.2011.02.032 PMID: 21377875
PubChem CID54586907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)c2nc3c(n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)CCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053195/BDB053195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053195/BDB053195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053195/BDB053195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053195/BDB053195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053195/BDB053195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50341147 EC50 3600 nM Low DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50341147 EC50 3000 nM Low DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1