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BDBM161205

E3L007159
Internal ID: BDB007159
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007159/BDB007159.sdf
Basic Properties
Compound ID
E3L007159
Internal ID
BDB007159
Molecular formula
C33H36N2O5
Molecular weight
540.660000
Exact mass
540.262422
XLogP
6.5353
TPSA
89.7900
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
YXXMRFGJLLYDME-UNMCSNQZSA-N
SMILES
COc1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C5CC5)c4)ccc32)cc1O[C@@H](C)C(=O)O
Aliases
BDBM161205 (preferred) (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid (source_name) BDBM161205 (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:BDBM161205 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161205 Open - 10.7270/Q2FT8JSW
PubChem CID71075407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C5CC5)c4)ccc32)cc1O[C@@H](C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007159/BDB007159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007159/BDB007159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007159/BDB007159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007159/BDB007159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007159/BDB007159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161205 IC50 70 nM High DOI: 10.7270/Q2FT8JSW 1