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BDBM50615962

E3L063278
Internal ID: BDB063278
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063278/BDB063278.sdf
Basic Properties
Compound ID
E3L063278
Internal ID
BDB063278
Molecular formula
C24H26F3N3O2S
Molecular weight
477.552000
Exact mass
477.169783
XLogP
5.3514
TPSA
56.6700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 430.00000000 nM
2 activity record(s) imported
InChIKey
ZBKXSRSXIGZPCY-LJQANCHMSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
Aliases
BDBM50615962 (preferred) 2-[3-[[(3R)-3-ethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenyl]acetic acid (source_name) BDBM50615962 (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:BDBM50615962 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615962 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615962 Open - 10.7270/Q2NK3KB1 PMID: 36840990
PubChem CID57966582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063278/BDB063278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063278/BDB063278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063278/BDB063278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063278/BDB063278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063278/BDB063278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615962 EC50 530 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615962 EC50 430 nM Moderate DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1