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BDBM50453971

E3L056886

Internal ID: BDB056886

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB056886/BDB056886.sdf

Basic Properties

Compound ID

E3L056886

Internal ID

BDB056886

Molecular formula

C27H27N7O2

Molecular weight

481.560000

Exact mass

481.222623

XLogP

3.6266

TPSA

101.8600

HBA / HBD

6 / 0

Rotatable bonds

Heavy atoms / rings

36 / 6

Activity summary

IC50 unknown 2.38000000 nM
4 activity record(s) imported

InChIKey

CIFDKAKCZSECHS-UHFFFAOYSA-N

SMILES

CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cn(C)nc5C#N)ncc34)nn2C2CCOCC2)C1

Aliases

BDBM50453971 (preferred) 4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-1-methylpyrazole-3-carbonitrile (source_name) BDBM50453971 (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:BDBM50453971	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50453971	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50453971	Open	-	10.1016/j.bmcl.2017.11.025; 10.7270/Q2X63R43 PMID: 29169673
PubChem	CID132168917	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cn(C)nc5C#N)ncc34)nn2C2CCOCC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056886/BDB056886.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056886/BDB056886.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056886/BDB056886.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056886/BDB056886.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056886/BDB056886.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50453971	IC50	2.38 nM	Very high	DOI: 10.7270/Q2X63R43	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50453971	IC50	2.4 nM	Very high	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50453971	EC50	280 nM	Moderate	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50453971	EC50	280 nM	Moderate	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1