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Pseudobaptigenin

E3L051444
Internal ID: BDB051444
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051444/BDB051444.sdf
Basic Properties
Compound ID
E3L051444
Internal ID
BDB051444
Molecular formula
C16H10O5
Molecular weight
282.251000
Exact mass
282.052823
XLogP
2.8943
TPSA
68.9000
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 8900.00000000 nM
4 activity record(s) imported
InChIKey
KNJNBKINYHZUGC-UHFFFAOYSA-N
SMILES
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12
Aliases
BDBM50299414 (preferred) Pseudobaptigenin (source_name) BDBM50299414 (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:BDBM50299414 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299414 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299414 Open - 10.1021/jm900964r; 10.1016/j.bmc.2012.11.040 PMID: 19807106; 23265844
PubChem CID5281805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051444/BDB051444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051444/BDB051444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051444/BDB051444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051444/BDB051444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051444/BDB051444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299414 EC50 8900 nM Low DOI: 10.1021/jm900964r
PMID: 19807106 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299414 EC50 8900 nM Low DOI: 10.1016/j.bmc.2012.11.040
PMID: 23265844 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299414 EC50 26940 nM Low DOI: 10.1016/j.bmc.2012.11.040
PMID: 23265844 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299414 EC50 26940 nM Low DOI: 10.1021/jm900964r
PMID: 19807106 		1