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BDBM50267046

E3L050418
Internal ID: BDB050418
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050418/BDB050418.sdf
Basic Properties
Compound ID
E3L050418
Internal ID
BDB050418
Molecular formula
C19H19Cl2NO3
Molecular weight
380.271000
Exact mass
379.074199
XLogP
5.0159
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
JHSUHETWKPTXFJ-INIZCTEOSA-N
SMILES
O=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
Aliases
BDBM50267046 (preferred) 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid (source_name) BDBM50267046 (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:BDBM50267046 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267046 Open - 10.1021/acs.jmedchem.6b01559 PMID: 28112924
PubChem CID58218630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050418/BDB050418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050418/BDB050418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050418/BDB050418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050418/BDB050418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050418/BDB050418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267046 EC50 17000 nM Low DOI: 10.1021/acs.jmedchem.6b01559
PMID: 28112924 		1