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BDBM161133

E3L007114
Internal ID: BDB007114
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007114/BDB007114.sdf
Basic Properties
Compound ID
E3L007114
Internal ID
BDB007114
Molecular formula
C32H36N2O4
Molecular weight
512.650000
Exact mass
512.267508
XLogP
6.5583
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 131.00000000 nM
1 activity record(s) imported
InChIKey
PLYOIBJSBDWJCO-NRFANRHFSA-N
SMILES
Cc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
Aliases
BDBM161133 (preferred) 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid (source_name) BDBM161133 (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:BDBM161133 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161133 Open - 10.7270/Q2FT8JSW
PubChem CID54765345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(OCC(=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/BDB007114/BDB007114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007114/BDB007114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007114/BDB007114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007114/BDB007114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007114/BDB007114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161133 IC50 131 nM Moderate DOI: 10.7270/Q2FT8JSW 1