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BDBM50181911

E3L047764
Internal ID: BDB047764
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047764/BDB047764.sdf
Basic Properties
Compound ID
E3L047764
Internal ID
BDB047764
Molecular formula
C33H31NO5
Molecular weight
521.613000
Exact mass
521.220223
XLogP
6.9105
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 8.00000000 nM
6 activity record(s) imported
InChIKey
ZXWVCCFKIRBLDP-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12
Aliases
BDBM50181911 (preferred) 2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid (source_name) BDBM50181911 (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:BDBM50181911 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50181911 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181911 Open - 10.1021/jm0510373; 10.1016/j.bmc.2012.04.005; 10.1021/jm060663c PMID: 16451087; 22564380; 17034149
PubChem CID6102812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047764/BDB047764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047764/BDB047764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047764/BDB047764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047764/BDB047764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047764/BDB047764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181911 IC50 113 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181911 IC50 113 nM Moderate DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50181911 EC50 8 nM Very high DOI: 10.1021/jm060663c
PMID: 17034149 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181911 IC50 50 nM High DOI: 10.1021/jm0510373
PMID: 16451087 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181911 IC50 50 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50181911 EC50 70 nM High DOI: 10.1021/jm060663c
PMID: 17034149 		1