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Gemfibrozil

E3L045966
Internal ID: BDB045966
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045966/BDB045966.sdf
Basic Properties
Compound ID
E3L045966
Internal ID
BDB045966
Molecular formula
C15H22O3
Molecular weight
250.338000
Exact mass
250.156895
XLogP
3.5732
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
18 / 1
Activity summary
EC50 unknown 59000.00000000 nM
6 activity record(s) imported
InChIKey
HEMJJKBWTPKOJG-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
Aliases
BDBM50110590 (preferred) Gemfibrozil (source_name) BDBM50110590 (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:BDBM50110590 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50110590 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110590 Open - 10.1016/j.bmcl.2007.04.057; 10.1021/jm8003416; 10.1016/j.ejmech.2011.08.022; 10.7270/Q2Z03DDS PMID: 17507225; 18826205; 21889235; 32339855
PubChem CID3463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045966/BDB045966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045966/BDB045966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045966/BDB045966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045966/BDB045966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045966/BDB045966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50110590 EC50 193300 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50110590 EC50 15190000 nM Low DOI: 10.7270/Q2Z03DDS
PMID: 32339855 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50110590 EC50 193300 nM Low DOI: 10.1016/j.bmcl.2007.04.057
PMID: 17507225 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50110590 EC50 59000 nM Low DOI: 10.1016/j.ejmech.2011.08.022
PMID: 21889235 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50110590 EC50 147800 nM Low DOI: 10.1016/j.bmcl.2007.04.057
PMID: 17507225 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50110590 EC50 147800 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1