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BDBM50519386

E3L058928
Internal ID: BDB058928
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058928/BDB058928.sdf
Basic Properties
Compound ID
E3L058928
Internal ID
BDB058928
Molecular formula
C25H24N2O2
Molecular weight
384.479000
Exact mass
384.183778
XLogP
5.7107
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 11100.00000000 nM
1 activity record(s) imported
InChIKey
CUJWNLOIOITPFI-UHFFFAOYSA-N
SMILES
CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50519386 (preferred) 4'-((4-Methyl-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid (source_name) BDBM50519386 (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:BDBM50519386 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519386 Open - 10.1016/j.ejmech.2019.111748 PMID: 31648125
PubChem CID130417522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058928/BDB058928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058928/BDB058928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058928/BDB058928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058928/BDB058928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058928/BDB058928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519386 EC50 11100 nM Low DOI: 10.1016/j.ejmech.2019.111748
PMID: 31648125 		1