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BDBM50205252

E3L048452
Internal ID: BDB048452
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048452/BDB048452.sdf
Basic Properties
Compound ID
E3L048452
Internal ID
BDB048452
Molecular formula
C28H31N3O
Molecular weight
425.576000
Exact mass
425.246713
XLogP
6.3634
TPSA
60.9100
HBA / HBD
2 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 840.00000000 nM
1 activity record(s) imported
InChIKey
XWWHQZCOAQXCNH-UHFFFAOYSA-N
SMILES
CCCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
Aliases
BDBM50205252 (preferred) 2-[4-[(2-Heptylbenzimidazol-1-yl)methyl]phenyl]benzamide (source_name) BDBM50205252 (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:BDBM50205252 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205252 Open - 10.1016/j.ejmech.2016.08.027 PMID: 27569195
PubChem CID134136024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048452/BDB048452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048452/BDB048452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048452/BDB048452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048452/BDB048452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048452/BDB048452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205252 EC50 840 nM Moderate DOI: 10.1016/j.ejmech.2016.08.027
PMID: 27569195 		1