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BDBM50267047

E3L050419
Internal ID: BDB050419
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050419/BDB050419.sdf
Basic Properties
Compound ID
E3L050419
Internal ID
BDB050419
Molecular formula
C19H21NO3
Molecular weight
311.381000
Exact mass
311.152144
XLogP
4.2308
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 32000.00000000 nM
1 activity record(s) imported
InChIKey
DGKRDKZTRUVURR-INIZCTEOSA-N
SMILES
Cc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
Aliases
BDBM50267047 (preferred) 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid (source_name) BDBM50267047 (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:BDBM50267047 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267047 Open - 10.1021/acs.jmedchem.6b01559 PMID: 28112924
PubChem CID58218638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050419/BDB050419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050419/BDB050419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050419/BDB050419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050419/BDB050419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050419/BDB050419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267047 EC50 32000 nM Low DOI: 10.1021/acs.jmedchem.6b01559
PMID: 28112924 		1