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BDBM21772

E3L000457
Internal ID: BDB000457
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000457/BDB000457.sdf
Basic Properties
Compound ID
E3L000457
Internal ID
BDB000457
Molecular formula
C22H23NO5
Molecular weight
381.428000
Exact mass
381.157623
XLogP
3.9193
TPSA
88.7800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 700.00000000 nM
4 activity record(s) imported
InChIKey
ZYAATVIJDWWNGI-KRWDZBQOSA-N
SMILES
COc1cc(C#N)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM21772 (preferred) 2-[(1S)-5-[3-(4-cyano-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21772 (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:BDBM21772 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21772 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21772 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID16110427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#N)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000457/BDB000457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000457/BDB000457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000457/BDB000457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000457/BDB000457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000457/BDB000457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21772 EC50 7500 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21772 EC50 127321 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21772 EC50 700 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21772 EC50 1445440 nM Low DOI: 10.1007/s00044-011-9599-z 1