E3Docker 2.0

(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

E3L047636

Internal ID: BDB047636

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB047636/BDB047636.sdf

Basic Properties

Compound ID

E3L047636

Internal ID

BDB047636

Molecular formula

C11H14N2O

Molecular weight

190.246000

Exact mass

190.110613

XLogP

2.2193

TPSA

41.1300

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

14 / 2

Activity summary

IC50 unknown 8617.00000000 nM
2 activity record(s) imported

InChIKey

PMXHHDKSKLFUNV-MRVPVSSYSA-N

SMILES

CC[C@@H]1CC(=O)Nc2ccccc2N1

Aliases

BDBM50178202 (preferred) (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (source_name) BDBM50178202 (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:BDBM50178202	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50178202	Open	-	10.7270/Q2GM89FR; 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem	CID121277645	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H]1CC(=O)Nc2ccccc2N1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047636/BDB047636.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047636/BDB047636.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047636/BDB047636.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047636/BDB047636.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047636/BDB047636.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50178202	IC50	8617 nM	Low	DOI: 10.7270/Q2GM89FR	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50178202	IC50	120000 nM	Low	DOI: 10.1021/acsmedchemlett.6b00075 PMID: 27190605	1