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BDBM50572146

E3L060951
Internal ID: BDB060951
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060951/BDB060951.sdf
Basic Properties
Compound ID
E3L060951
Internal ID
BDB060951
Molecular formula
C23H22ClNO4
Molecular weight
411.885000
Exact mass
411.123736
XLogP
4.4314
TPSA
67.7900
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
NUEYNCYZLMDDHY-GOSISDBHSA-N
SMILES
COc1ccccc1OC[C@H](O)CNc1ccc(Cl)cc1C(=O)c1ccccc1
Aliases
BDBM50572146 (preferred) [5-chloro-2-[[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]phenyl]-phenylmethanone (source_name) BDBM50572146 (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:BDBM50572146 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572146 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID92147918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1OC[C@H](O)CNc1ccc(Cl)cc1C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060951/BDB060951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060951/BDB060951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060951/BDB060951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060951/BDB060951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060951/BDB060951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572146 IC50 2400 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1