E3Docker 2.0

< Back to small molecule database

BDBM50200383

E3L048324

Internal ID: BDB048324

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB048324/BDB048324.sdf

Basic Properties

Compound ID

E3L048324

Internal ID

BDB048324

Molecular formula

C22H26N6O

Molecular weight

390.491000

Exact mass

390.216809

XLogP

3.3418

TPSA

67.9800

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

29 / 5

Activity summary

IC50 unknown 30.00000000 nM
5 activity record(s) imported

InChIKey

HLTFLEHNLNKZIT-UHFFFAOYSA-N

SMILES

CC(=O)N1CCc2c(c(Nc3cccc(-c4ccnn4C)c3)nn2CC2CC2)C1

Aliases

BDBM50200383 (preferred) 1-[1-(cyclopropylmethyl)-3-[3-(2-methylpyrazol-3-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50200383 (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:BDBM50200383	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50200383	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200383	Open	-	10.1021/acs.jmedchem.6b01022; 10.7270/Q23N25G6 PMID: 27682507
PubChem	CID121373156	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCc2c(c(Nc3cccc(-c4ccnn4C)c3)nn2CC2CC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048324/BDB048324.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048324/BDB048324.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048324/BDB048324.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048324/BDB048324.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048324/BDB048324.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50200383	IC50	980 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50200383	IC50	980 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50200383	IC50	30 nM	High	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50200383	IC50	30 nM	High	DOI: 10.7270/Q23N25G6	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50200383	IC50	30 nM	High	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1