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BDBM21759

E3L000444
Internal ID: BDB000444
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000444/BDB000444.sdf
Basic Properties
Compound ID
E3L000444
Internal ID
BDB000444
Molecular formula
C21H21NO4
Molecular weight
351.402000
Exact mass
351.147058
XLogP
3.9107
TPSA
79.5500
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 637.00000000 nM
3 activity record(s) imported
InChIKey
AHBPKNKENOKHET-KRWDZBQOSA-N
SMILES
N#Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
Aliases
BDBM21759 (preferred) 2-[(1S)-5-[3-(4-cyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21759 (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:BDBM21759 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21759 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21759 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID16110513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000444/BDB000444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000444/BDB000444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000444/BDB000444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000444/BDB000444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000444/BDB000444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21759 EC50 5700 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21759 EC50 175428 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21759 EC50 637 nM Moderate DOI: 10.1021/jm061299k
PMID: 17274610 		1