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BDBM147265

E3L006376
Internal ID: BDB006376
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006376/BDB006376.sdf
Basic Properties
Compound ID
E3L006376
Internal ID
BDB006376
Molecular formula
C31H33N3O4
Molecular weight
511.622000
Exact mass
511.247107
XLogP
4.7336
TPSA
83.8000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
QJVWQMAWIIEPHE-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12
Aliases
BDBM147265 (preferred) 2-[4-[[2,3-Dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147265 (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:BDBM147265 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147265 Open - 10.7270/Q2X63KNR
PubChem CID71075329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006376/BDB006376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006376/BDB006376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006376/BDB006376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006376/BDB006376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006376/BDB006376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147265 IC50 >1000 nM Moderate DOI: 10.7270/Q2X63KNR 1