< Back to small molecule database

BDBM50593486

E3L062038
Internal ID: BDB062038
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062038/BDB062038.sdf
Basic Properties
Compound ID
E3L062038
Internal ID
BDB062038
Molecular formula
C37H43NO4
Molecular weight
565.754000
Exact mass
565.319209
XLogP
7.3592
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 7
Activity summary
EC50 unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
XYMQLACGAYNBRX-PNXYMTDXSA-N
SMILES
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50593486 (preferred) (2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid (source_name) BDBM50593486 (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:BDBM50593486 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593486 Open - 10.7270/Q21Z48DS PMID: 35033884
PubChem CID50925432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062038/BDB062038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062038/BDB062038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062038/BDB062038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062038/BDB062038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062038/BDB062038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50593486 EC50 3.6 nM Very high DOI: 10.7270/Q21Z48DS
PMID: 35033884 		1