< Back to small molecule database

BDBM50395259

E3L055038
Internal ID: BDB055038
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB055038/BDB055038.sdf
Basic Properties
Compound ID
E3L055038
Internal ID
BDB055038
Molecular formula
C20H27N3O3S
Molecular weight
389.521000
Exact mass
389.177313
XLogP
3.4512
TPSA
64.4300
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
FAWWCCJOYMOACZ-UHFFFAOYSA-N
SMILES
CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1nccn1C
Aliases
BDBM50395259 (preferred) N-[(2,2-dimethylchromen-6-yl)methyl]-1-methyl-N-(2-methylpropyl)imidazole-2-sulfonamide (source_name) BDBM50395259 (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:BDBM50395259 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50395259 Open - 10.1021/jm300752n PMID: 22746274
PubChem CID60202085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1nccn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055038/BDB055038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055038/BDB055038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055038/BDB055038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055038/BDB055038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055038/BDB055038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50395259 IC50 5000 nM Low DOI: 10.1021/jm300752n
PMID: 22746274 		1