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BDBM50039169

E3L044752
Internal ID: BDB044752
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044752/BDB044752.sdf
Basic Properties
Compound ID
E3L044752
Internal ID
BDB044752
Molecular formula
C34H33N3O5
Molecular weight
563.654000
Exact mass
563.242021
XLogP
7.3219
TPSA
109.5800
HBA / HBD
7 / 2
Rotatable bonds
15
Heavy atoms / rings
42 / 4
Activity summary
EC50 unknown 1370.00000000 nM
1 activity record(s) imported
InChIKey
NWKLMPPRHKWFNB-PSLOTRKISA-N
SMILES
C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50039169 (preferred) BDBM50039169 (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:BDBM50039169 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50039169 Open - 10.1016/j.ejmech.2014.10.083 PMID: 25462281
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044752/BDB044752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044752/BDB044752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044752/BDB044752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044752/BDB044752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044752/BDB044752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50039169 EC50 1370 nM Low DOI: 10.1016/j.ejmech.2014.10.083
PMID: 25462281 		1