E3Docker 2.0

N-methyl-2-pyrrolidone

E3L053789

Internal ID: BDB053789

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB053789/BDB053789.sdf

Basic Properties

Compound ID

E3L053789

Internal ID

BDB053789

Molecular formula

C5H9NO

Molecular weight

99.133000

Exact mass

99.068414

XLogP

0.2386

TPSA

20.3100

HBA / HBD

1 / 0

Rotatable bonds

Heavy atoms / rings

7 / 1

Activity summary

IC50 unknown 2300000.00000000 nM
1 activity record(s) imported

InChIKey

SECXISVLQFMRJM-UHFFFAOYSA-N

SMILES

CN1CCCC1=O

Aliases

BDBM50353587 (preferred) N-methyl-2-pyrrolidone (source_name) BDBM50353587 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50353587	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50353587	Open	-	10.1021/jm200640v PMID: 21851057
PubChem	CID13387	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCCC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053789/BDB053789.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053789/BDB053789.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053789/BDB053789.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053789/BDB053789.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053789/BDB053789.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50353587	IC50	2300000 nM	Low	DOI: 10.1021/jm200640v PMID: 21851057	1