< Back to small molecule database

BDBM50231513

E3L049055
Internal ID: BDB049055
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049055/BDB049055.sdf
Basic Properties
Compound ID
E3L049055
Internal ID
BDB049055
Molecular formula
C30H37NO4
Molecular weight
475.629000
Exact mass
475.272259
XLogP
5.7463
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 6
Activity summary
EC50 unknown 53.00000000 nM
4 activity record(s) imported
InChIKey
ZJCRQDAZZZBPKA-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O
Aliases
BDBM50231513 (preferred) Rac-2-{3-[(4-adamantan-1-yl-benzoylamino)-methyl]-4-methoxy-benzyl}-butyric acid (source_name) BDBM50231513 (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:BDBM50231513 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50231513 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231513 Open - 10.1016/j.bmcl.2008.07.046; 10.1016/j.bmcl.2007.12.001 PMID: 18662876; 18162399
PubChem CID24890333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049055/BDB049055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049055/BDB049055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049055/BDB049055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049055/BDB049055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049055/BDB049055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50231513 EC50 95 nM High DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50231513 EC50 53 nM High DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50231513 EC50 110 nM Moderate DOI: 10.1016/j.bmcl.2008.07.046
PMID: 18662876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50231513 EC50 120 nM Moderate DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1