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BDBM50207469

E3L048502
Internal ID: BDB048502
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048502/BDB048502.sdf
Basic Properties
Compound ID
E3L048502
Internal ID
BDB048502
Molecular formula
C23H11Br2ClO3S
Molecular weight
562.666000
Exact mass
559.848417
XLogP
7.3057
TPSA
46.2000
HBA / HBD
3 / 0
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ZYOXTSNCTYVGSC-UHFFFAOYSA-N
SMILES
[O]C(=O)[C]Oc1ccc(S[C][C]=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl
Aliases
BDBM50207469 (preferred) BDBM50207469 (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:BDBM50207469 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50207469 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207469 Open - 10.1021/jm061202u PMID: 17343371
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O]C(=O)[C]Oc1ccc(S[C][C]=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048502/BDB048502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048502/BDB048502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048502/BDB048502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048502/BDB048502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048502/BDB048502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50207469 EC50 >10000 nM Low DOI: 10.1021/jm061202u
PMID: 17343371 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50207469 EC50 >10000 nM Low DOI: 10.1021/jm061202u
PMID: 17343371 		1