< Back to small molecule database

BDBM50615953

E3L063269
Internal ID: BDB063269
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063269/BDB063269.sdf
Basic Properties
Compound ID
E3L063269
Internal ID
BDB063269
Molecular formula
C26H30Cl2N2O3S
Molecular weight
521.510000
Exact mass
520.135419
XLogP
7.1879
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
QJANOKPCWNKQDB-GGYWPGCISA-N
SMILES
CC(C)C[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
Aliases
BDBM50615953 (preferred) 2-[4-chloro-3-[2-[(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50615953 (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:BDBM50615953 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615953 Open - 10.7270/Q2NK3KB1 PMID: 36840990
PubChem CID171344593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063269/BDB063269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063269/BDB063269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063269/BDB063269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063269/BDB063269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063269/BDB063269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615953 EC50 1100 nM Low DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1