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BDBM50363434

E3L054072
Internal ID: BDB054072
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054072/BDB054072.sdf
Basic Properties
Compound ID
E3L054072
Internal ID
BDB054072
Molecular formula
C29H25NO7
Molecular weight
499.519000
Exact mass
499.163102
XLogP
3.6834
TPSA
119.0000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
OTCYHMBNZLVIQW-GJQLDDCUSA-N
SMILES
COc1cc(O)c2c(c1C(=O)NCc1cc(C)cc3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
Aliases
BDBM50363434 (preferred) (9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-N-[(3-methylnaphthalen-1-yl)methyl]-7,9-dioxodibenzofuran-4-carboxamide (source_name) BDBM50363434 (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:BDBM50363434 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50363434 Open - 10.1016/j.bmcl.2011.12.066 PMID: 22225641
PubChem CID91042884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1C(=O)NCc1cc(C)cc3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054072/BDB054072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054072/BDB054072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054072/BDB054072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054072/BDB054072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054072/BDB054072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50363434 EC50 210 nM Moderate DOI: 10.1016/j.bmcl.2011.12.066
PMID: 22225641 		1