E3Docker 2.0

3,4-Dihydro-3-methyl-2(1H)-quinazolinone

E3L055064

Internal ID: BDB055064

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB055064/BDB055064.sdf

Basic Properties

Compound ID

E3L055064

Internal ID

BDB055064

Molecular formula

C9H10N2O

Molecular weight

162.192000

Exact mass

162.079313

XLogP

1.6639

TPSA

32.3400

HBA / HBD

1 / 1

Rotatable bonds

Heavy atoms / rings

12 / 2

Activity summary

IC50 unknown 29400.00000000 nM
5 activity record(s) imported

InChIKey

GINUUQLRYXHAPB-UHFFFAOYSA-N

SMILES

CN1Cc2ccccc2NC1=O

Aliases

BDBM50399448 (preferred) 3,4-Dihydro-3-methyl-2(1H)-quinazolinone (source_name) BDBM50399448 (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:BDBM50399448	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50399448	Open	-	10.1021/acs.jmedchem.5b01514; 10.1021/acsmedchemlett.6b00154 PMID: 26572217; 27994766
PubChem	CID3846558	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1Cc2ccccc2NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055064/BDB055064.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055064/BDB055064.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055064/BDB055064.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055064/BDB055064.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055064/BDB055064.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50399448	IC50	29400 nM	Low	DOI: 10.1021/acs.jmedchem.5b01514 PMID: 26572217	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50399448	Kd	103000 nM	Low	DOI: 10.1021/acsmedchemlett.6b00154 PMID: 27994766	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50399448	Kd	50300 nM	Low	DOI: 10.1021/acsmedchemlett.6b00154 PMID: 27994766	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50399448	Kd	37700 nM	Low	DOI: 10.1021/acsmedchemlett.6b00154 PMID: 27994766	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50399448	Kd	310000 nM	Low	DOI: 10.1021/acsmedchemlett.6b00154 PMID: 27994766	1