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PPAR|A modulator-1

E3L007121
Internal ID: BDB007121
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007121/BDB007121.sdf
Basic Properties
Compound ID
E3L007121
Internal ID
BDB007121
Molecular formula
C34H40N2O4
Molecular weight
540.704000
Exact mass
540.298808
XLogP
7.3369
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 321.00000000 nM
1 activity record(s) imported
InChIKey
DLXSTRGKTJFVEB-QFIPXVFZSA-N
SMILES
Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
Aliases
BDBM161140 (preferred) PPAR|A modulator-1 (source_name) BDBM161140 (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:BDBM161140 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161140 Open - 10.7270/Q2FT8JSW
PubChem CID71075641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007121/BDB007121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007121/BDB007121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007121/BDB007121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007121/BDB007121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007121/BDB007121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161140 IC50 321 nM Moderate DOI: 10.7270/Q2FT8JSW 1