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BDBM50314962

E3L052213
Internal ID: BDB052213
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052213/BDB052213.sdf
Basic Properties
Compound ID
E3L052213
Internal ID
BDB052213
Molecular formula
C22H19NO7S
Molecular weight
441.461000
Exact mass
441.088223
XLogP
2.2833
TPSA
119.0000
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
JOMITTWBURKCKO-VXNXSFHZSA-N
SMILES
COc1cc(O)c2c(c1C(=O)NCc1ccsc1)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
Aliases
BDBM50314962 (preferred) (S)-8-Acetyl-6,9-dihydroxy-3-methoxy-6b-methyl-1,7-dioxo-6b,7-dihydro-1H-4,11-dioxa-2-aza-benzo[a]fluorene-2-carboxylic acid(thiophen-3-ylmethyl)-amide (source_name) BDBM50314962 (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:BDBM50314962 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314962 Open - 10.1016/j.bmcl.2010.02.073 PMID: 20219371
PubChem CID91937095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1C(=O)NCc1ccsc1)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/BDB052213/BDB052213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052213/BDB052213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052213/BDB052213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052213/BDB052213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052213/BDB052213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314962 EC50 4400 nM Low DOI: 10.1016/j.bmcl.2010.02.073
PMID: 20219371 		1