< Back to small molecule database

BDBM161155

E3L007135
Internal ID: BDB007135
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007135/BDB007135.sdf
Basic Properties
Compound ID
E3L007135
Internal ID
BDB007135
Molecular formula
C29H28BrClN2O4
Molecular weight
583.910000
Exact mass
582.092097
XLogP
7.0652
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
HXJBOSQWCBRBJK-HKUYNNGSSA-N
SMILES
Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
Aliases
BDBM161155 (preferred) (2S)-2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid (source_name) BDBM161155 (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:BDBM161155 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161155 Open - 10.7270/Q2FT8JSW
PubChem CID71075740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007135/BDB007135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007135/BDB007135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007135/BDB007135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007135/BDB007135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007135/BDB007135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161155 IC50 0.3 nM Very high DOI: 10.7270/Q2FT8JSW 1