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BDBM50615956

E3L063272
Internal ID: BDB063272
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063272/BDB063272.sdf
Basic Properties
Compound ID
E3L063272
Internal ID
BDB063272
Molecular formula
C22H22F3N3O2S
Molecular weight
449.498000
Exact mass
449.138483
XLogP
4.5728
TPSA
56.6700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
PIFQMAQSAUVRLP-UHFFFAOYSA-N
SMILES
Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
Aliases
BDBM50615956 (preferred) 2-[3-Methyl-5-[[4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]acetic acid (source_name) BDBM50615956 (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:BDBM50615956 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615956 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615956 Open - 10.7270/Q2NK3KB1 PMID: 36840990
PubChem CID57966484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063272/BDB063272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063272/BDB063272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063272/BDB063272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063272/BDB063272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063272/BDB063272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50615956 EC50 1100 nM Low DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615956 EC50 2100 nM Low DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1