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BDBM50607598

E3L062942

Internal ID: BDB062942

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB062942/BDB062942.sdf

Basic Properties

Compound ID

E3L062942

Internal ID

BDB062942

Molecular formula

C23H25N5O3

Molecular weight

419.485000

Exact mass

419.195740

XLogP

3.0179

TPSA

100.2100

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

31 / 5

Activity summary

IC50 unknown 0.25118900 nM
3 activity record(s) imported

InChIKey

CBHJIVVYJHGWTJ-LJQANCHMSA-N

SMILES

COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC2)cc1

Aliases

BDBM50607598 (preferred) (2R)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM50607598 (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:BDBM50607598	medium ; target=Histone acetyltransferase p300; CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50607598	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50607598	Open	-	10.7270/Q27P93H2 PMID: 36302181
PubChem	CID168299729	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062942/BDB062942.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062942/BDB062942.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062942/BDB062942.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062942/BDB062942.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062942/BDB062942.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50607598	EC50	79 nM	High	DOI: 10.7270/Q27P93H2 PMID: 36302181	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50607598	EC50	79 nM	High	DOI: 10.7270/Q27P93H2 PMID: 36302181	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50607598	IC50	0.251189 nM	Very high	DOI: 10.7270/Q27P93H2 PMID: 36302181	1