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BDBM161195

E3L007149
Internal ID: BDB007149
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007149/BDB007149.sdf
Basic Properties
Compound ID
E3L007149
Internal ID
BDB007149
Molecular formula
C33H36N2O4
Molecular weight
524.661000
Exact mass
524.267508
XLogP
7.0877
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
LVDWBOOOLXZMRO-SLNZLALYSA-N
SMILES
Cc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
Aliases
BDBM161195 (preferred) (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid (source_name) BDBM161195 (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:BDBM161195 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161195 Open - 10.7270/Q2FT8JSW
PubChem CID71075208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007149/BDB007149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007149/BDB007149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007149/BDB007149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007149/BDB007149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007149/BDB007149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161195 IC50 97 nM High DOI: 10.7270/Q2FT8JSW 1