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BDBM50039255

E3L044755
Internal ID: BDB044755
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044755/BDB044755.sdf
Basic Properties
Compound ID
E3L044755
Internal ID
BDB044755
Molecular formula
C34H32N4O7
Molecular weight
608.651000
Exact mass
608.227099
XLogP
7.2301
TPSA
152.7200
HBA / HBD
9 / 2
Rotatable bonds
16
Heavy atoms / rings
45 / 4
Activity summary
EC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
KQXVSKMGILMCIA-VLVCJLCASA-N
SMILES
C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1)C(=O)O
Aliases
BDBM50039255 (preferred) BDBM50039255 (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:BDBM50039255 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50039255 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/c3ccc([N+](=O)[O-])cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044755/BDB044755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044755/BDB044755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044755/BDB044755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044755/BDB044755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044755/BDB044755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50039255 EC50 29 nM High DOI: 10.1016/j.ejmech.2014.10.083
PMID: 25462281 		1