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BDBM50572149

E3L060954
Internal ID: BDB060954
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060954/BDB060954.sdf
Basic Properties
Compound ID
E3L060954
Internal ID
BDB060954
Molecular formula
C27H24N4O2
Molecular weight
436.515000
Exact mass
436.189926
XLogP
4.7637
TPSA
82.9200
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
HZENJLBMQOKQOU-UOSOPFLXSA-N
SMILES
O=C(CCCC(=O)N/N=C/c1cccc2ccccc12)N/N=C/c1ccc2ccccc2c1
Aliases
BDBM50572149 (preferred) N'-[(E)-naphthalen-1-ylmethylideneamino]-N-[(E)-naphthalen-2-ylmethylideneamino]pentanediamide (source_name) BDBM50572149 (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:BDBM50572149 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572149 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID164626203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCC(=O)N/N=C/c1cccc2ccccc12)N/N=C/c1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060954/BDB060954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060954/BDB060954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060954/BDB060954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060954/BDB060954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060954/BDB060954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572149 IC50 2100 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1