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BDBM50205240

E3L048450
Internal ID: BDB048450
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048450/BDB048450.sdf
Basic Properties
Compound ID
E3L048450
Internal ID
BDB048450
Molecular formula
C26H26N2O2
Molecular weight
398.506000
Exact mass
398.199428
XLogP
6.1825
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
FOFRDWFVHUCTTH-UHFFFAOYSA-N
SMILES
CCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50205240 (preferred) 4'-[(2-n-Pentyl-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylic acid (source_name) BDBM50205240 (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:BDBM50205240 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205240 Open - 10.1016/j.ejmech.2016.08.027 PMID: 27569195
PubChem CID15069292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048450/BDB048450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048450/BDB048450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048450/BDB048450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048450/BDB048450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048450/BDB048450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205240 EC50 400 nM Moderate DOI: 10.1016/j.ejmech.2016.08.027
PMID: 27569195 		1