E3Docker 2.0

BDBM50395261

E3L055040

Internal ID: BDB055040

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB055040/BDB055040.sdf

Basic Properties

Compound ID

E3L055040

Internal ID

BDB055040

Molecular formula

C21H26N2O3S

Molecular weight

386.517000

Exact mass

386.166414

XLogP

4.1127

TPSA

59.5000

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

27 / 3

Activity summary

IC50 unknown 5000.00000000 nM
1 activity record(s) imported

InChIKey

UHOZWOWPCJHMBX-UHFFFAOYSA-N

SMILES

CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccccn1

Aliases

BDBM50395261 (preferred) N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)pyridine-2-sulfonamide (source_name) BDBM50395261 (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:BDBM50395261	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50395261	Open	-	10.1021/jm300752n PMID: 22746274
PubChem	CID60201926	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)c1ccccn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055040/BDB055040.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055040/BDB055040.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055040/BDB055040.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055040/BDB055040.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055040/BDB055040.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50395261	IC50	5000 nM	Low	DOI: 10.1021/jm300752n PMID: 22746274	1