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BDBM50456438

E3L056941
Internal ID: BDB056941
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056941/BDB056941.sdf
Basic Properties
Compound ID
E3L056941
Internal ID
BDB056941
Molecular formula
C24H18O6
Molecular weight
402.402000
Exact mass
402.110338
XLogP
4.4192
TPSA
93.8100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 56710.00000000 nM
1 activity record(s) imported
InChIKey
RPBBYNCCUZQDHT-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(C(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1)C(=O)O
Aliases
BDBM50456438 (preferred) 2-Methyl-2-[4-(3-oxobenzo[f]chromene-2-carbonyl)phenoxy]propanoic acid (source_name) BDBM50456438 (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:BDBM50456438 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456438 Open - 10.1016/j.ejmech.2017.06.033 PMID: 28667876
PubChem CID141511167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(C(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056941/BDB056941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056941/BDB056941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056941/BDB056941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056941/BDB056941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056941/BDB056941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50456438 EC50 56710 nM Low DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1