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BDBM233183

E3L011146
Internal ID: BDB011146
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB011146/BDB011146.sdf
Basic Properties
Compound ID
E3L011146
Internal ID
BDB011146
Molecular formula
C23H29NO5
Molecular weight
399.487000
Exact mass
399.204573
XLogP
4.4942
TPSA
88.8800
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
29 / 2
Activity summary
Ki unknown 583.00000000 nM
1 activity record(s) imported
InChIKey
YFQBBBUKUFDTDH-UHFFFAOYSA-N
SMILES
CCCCCOc1nc2ccc(OC)cc2cc1C(O)CC#CCCCC(=O)O
Aliases
BDBM233183 (preferred) 8-Hydroxy-8-(6-methoxy-2-pentoxyquinolin-3-yl)oct-5-ynoic acid (source_name) BDBM233183 (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:BDBM233183 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM233183 Open - 10.3109/14756360903468171 PMID: 20518620
PubChem CID129010647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1nc2ccc(OC)cc2cc1C(O)CC#CCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011146/BDB011146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011146/BDB011146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011146/BDB011146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011146/BDB011146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011146/BDB011146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM233183 Ki 583 nM Moderate DOI: 10.3109/14756360903468171
PMID: 20518620 		1