< Back to small molecule database

BDBM50615965

E3L063280
Internal ID: BDB063280
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063280/BDB063280.sdf
Basic Properties
Compound ID
E3L063280
Internal ID
BDB063280
Molecular formula
C26H30F3N3O2S
Molecular weight
505.606000
Exact mass
505.201083
XLogP
5.9875
TPSA
56.6700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
IQGGLJZCPWVYHD-NRFANRHFSA-N
SMILES
Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](CC(C)C)C2)c1
Aliases
BDBM50615965 (preferred) 2-[3-methyl-5-[[(3S)-3-(2-methylpropyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]acetic acid (source_name) BDBM50615965 (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:BDBM50615965 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615965 Open - 10.7270/Q2NK3KB1 PMID: 36840990
PubChem CID15965418 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)[C@@H](CC(C)C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063280/BDB063280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063280/BDB063280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063280/BDB063280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063280/BDB063280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063280/BDB063280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615965 EC50 1500 nM Low DOI: 10.7270/Q2NK3KB1
PMID: 36840990 		1