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BDBM233182

E3L011145
Internal ID: BDB011145
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB011145/BDB011145.sdf
Basic Properties
Compound ID
E3L011145
Internal ID
BDB011145
Molecular formula
C27H31NO4
Molecular weight
433.548000
Exact mass
433.225308
XLogP
5.7272
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YWNPJGBWUUZSAX-UHFFFAOYSA-N
SMILES
CCCCCOc1nc2c(ccc3ccccc32)cc1C(O)CC#CCCCC(=O)OC
Aliases
BDBM233182 (preferred) 8-Hydroxy-8-(2-pentyloxy-benzo[h]quinolin-3-yl)-oct-5-ynoic acid methyl ester (26b) (source_name) BDBM233182 (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:BDBM233182 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM233182 Open - 10.3109/14756360903468171 PMID: 20518620
PubChem CID129010645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1nc2c(ccc3ccccc32)cc1C(O)CC#CCCCC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011145/BDB011145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011145/BDB011145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011145/BDB011145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011145/BDB011145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011145/BDB011145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM233182 Ki >10000 nM Low DOI: 10.3109/14756360903468171
PMID: 20518620 		1