E3Docker 2.0

BDBM50602870

E3L062517

Internal ID: BDB062517

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB062517/BDB062517.sdf

Basic Properties

Compound ID

E3L062517

Internal ID

BDB062517

Molecular formula

C22H19FN4O4

Molecular weight

422.416000

Exact mass

422.139033

XLogP

3.1317

TPSA

108.8600

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

IC50 unknown 6.00000000 nM
6 activity record(s) imported

InChIKey

VLSSRXAUNKQKKE-UHFFFAOYSA-N

SMILES

CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12

Aliases

BDBM50602870 (preferred) BDBM50602870 (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:BDBM50602870	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50602870	medium ; target=CREB-binding protein
Q96SW2	CRBN;AD-006 Protein cereblon	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50602870	medium ; target=Protein cereblon

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50602870	Open	-	10.7270/Q2NV9PV1; 10.7270/Q2VT1X5F PMID: 38829718; 34962793

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062517/BDB062517.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062517/BDB062517.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062517/BDB062517.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062517/BDB062517.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062517/BDB062517.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602870	IC50	6 nM	Very high	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602870	IC50	26 nM	High	DOI: 10.7270/Q2VT1X5F PMID: 34962793	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602870	IC50	26 nM	High	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602870	Kd	44 nM	High	DOI: 10.7270/Q2VT1X5F PMID: 34962793	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50602870	IC50	7 nM	Very high	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1
Protein cereblon Q96SW2 E3 ligase component	BindingDB:BDBM50602870	IC50	>100000 nM	Low	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1