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BDBM50395260

E3L055039
Internal ID: BDB055039
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB055039/BDB055039.sdf
Basic Properties
Compound ID
E3L055039
Internal ID
BDB055039
Molecular formula
C21H26N2O4S
Molecular weight
402.516000
Exact mass
402.161328
XLogP
3.8737
TPSA
68.7300
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
LREPTZOCUMWFMS-UHFFFAOYSA-N
SMILES
COc1cc(CN(C(C)C)S(=O)(=O)c2ccccn2)cc2c1OC(C)(C)C=C2
Aliases
BDBM50395260 (preferred) N-[(8-methoxy-2,2-dimethylchromen-6-yl)methyl]-N-propan-2-ylpyridine-2-sulfonamide (source_name) BDBM50395260 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50395260 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50395260 Open - 10.1021/jm300752n PMID: 22746274
PubChem CID60201930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN(C(C)C)S(=O)(=O)c2ccccn2)cc2c1OC(C)(C)C=C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055039/BDB055039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055039/BDB055039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055039/BDB055039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055039/BDB055039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055039/BDB055039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50395260 IC50 5000 nM Low DOI: 10.1021/jm300752n
PMID: 22746274 		1