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BDBM50122347

E3L046138
Internal ID: BDB046138
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046138/BDB046138.sdf
Basic Properties
Compound ID
E3L046138
Internal ID
BDB046138
Molecular formula
C26H13Br2O4
Molecular weight
549.194000
Exact mass
546.918058
XLogP
5.9629
TPSA
55.4300
HBA / HBD
3 / 0
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 300.00000000 nM
12 activity record(s) imported
InChIKey
BHXMKGICUPZZOO-VWLOTQADSA-N
SMILES
[C][C]O[C@@H]([C]c1ccc(O[C][C]=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C([O])=O
Aliases
BDBM50122347 (preferred) BDBM50122347 (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:BDBM50122347 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50122347 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122347 Open - 10.1007/s00044-012-0003-4; 10.1016/s0960-894x(02)00881-8; 10.1021/jm061202u; 10.1016/j.bmcl.2017.05.037; 10.1007/s00044-011-9818-7 PMID: 12482434; 17343371; 28539218
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]O[C@@H]([C]c1ccc(O[C][C]=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046138/BDB046138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046138/BDB046138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046138/BDB046138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046138/BDB046138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046138/BDB046138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122347 EC50 302 nM Moderate DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122347 EC50 300 nM Moderate DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122347 EC50 300 nM Moderate DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122347 EC50 390 nM Moderate DOI: 10.1021/jm061202u
PMID: 17343371 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122347 EC50 300 nM Moderate DOI: 10.1016/j.bmcl.2017.05.037
PMID: 28539218 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122347 EC50 900 nM Moderate DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122347 EC50 900 nM Moderate DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122347 EC50 590 nM Moderate DOI: 10.1021/jm061202u
PMID: 17343371 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122347 EC50 891 nM Moderate DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122347 EC50 900 nM Moderate DOI: 10.1016/j.bmcl.2017.05.037
PMID: 28539218 		1