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BDBM50615951

E3L063267
Internal ID: BDB063267
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063267/BDB063267.sdf
Basic Properties
Compound ID
E3L063267
Internal ID
BDB063267
Molecular formula
C22H23Cl2N3O3S
Molecular weight
480.417000
Exact mass
479.083718
XLogP
4.8197
TPSA
65.9000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 480.00000000 nM
2 activity record(s) imported
InChIKey
DORQQPRGWXDMDY-AWEZNQCLSA-N
SMILES
C[C@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1
Aliases
BDBM50615951 (preferred) 2-[4-chloro-3-[2-[(3S)-4-(6-chloro-1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]ethoxy]phenyl]acetic acid (source_name) BDBM50615951 (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:BDBM50615951 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615951 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615951 Open - 10.7270/Q2NK3KB1 PMID: 36840990
PubChem CID57966752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063267/BDB063267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063267/BDB063267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063267/BDB063267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063267/BDB063267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063267/BDB063267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615951 EC50 520 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615951 EC50 480 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1