< Back to small molecule database

BDBM161208

E3L007162
Internal ID: BDB007162
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007162/BDB007162.sdf
Basic Properties
Compound ID
E3L007162
Internal ID
BDB007162
Molecular formula
C32H33FN2O4
Molecular weight
528.624000
Exact mass
528.242436
XLogP
6.6658
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
JFOOVABXXMXZLB-FPOVZHCZSA-N
SMILES
Cc1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
Aliases
BDBM161208 (preferred) (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid (source_name) BDBM161208 (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:BDBM161208 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161208 Open - 10.7270/Q2FT8JSW
PubChem CID71075601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(F)c(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/BDB007162/BDB007162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007162/BDB007162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007162/BDB007162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007162/BDB007162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007162/BDB007162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161208 IC50 20 nM High DOI: 10.7270/Q2FT8JSW 1