E3Docker 2.0

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BDBM50607600

E3L062944

Internal ID: BDB062944

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB062944/BDB062944.sdf

Basic Properties

Compound ID

E3L062944

Internal ID

BDB062944

Molecular formula

C22H20ClF2N5O2

Molecular weight

459.884000

Exact mass

459.127359

XLogP

3.9079

TPSA

90.9800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

32 / 5

Activity summary

IC50 unknown 0.31622800 nM
4 activity record(s) imported

InChIKey

ZEXRVLSADZXFLV-QGZVFWFLSA-N

SMILES

O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1

Aliases

BDBM50607600 (preferred) (2R)-1-[1-(4-chlorophenyl)-3,3-difluorocyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM50607600 (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:BDBM50607600	medium ; target=Histone acetyltransferase p300; CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50607600	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50607600	Open	-	10.7270/Q27P93H2 PMID: 36302181
PubChem	CID168299352	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062944/BDB062944.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062944/BDB062944.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062944/BDB062944.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062944/BDB062944.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062944/BDB062944.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50607600	EC50	16 nM	High	DOI: 10.7270/Q27P93H2 PMID: 36302181	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50607600	EC50	16 nM	High	DOI: 10.7270/Q27P93H2 PMID: 36302181	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50607600	IC50	0.316228 nM	Very high	DOI: 10.7270/Q27P93H2 PMID: 36302181	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50607600	IC50	0.630957 nM	Very high	DOI: 10.7270/Q27P93H2 PMID: 36302181	1