E3Docker 2.0

BDBM50506372

E3L058246

Internal ID: BDB058246

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB058246/BDB058246.sdf

Basic Properties

Compound ID

E3L058246

Internal ID

BDB058246

Molecular formula

C28H29FN4O5

Molecular weight

520.561000

Exact mass

520.212198

XLogP

3.4509

TPSA

108.0500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

38 / 6

Activity summary

IC50 unknown 0.95000000 nM
3 activity record(s) imported

InChIKey

QULMQLITKMCMAK-NEKDWFFYSA-N

SMILES

CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O

Aliases

BDBM50506372 (preferred) BDBM50506372 (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:BDBM50506372	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50506372	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50506372	Open	-	10.1021/acs.jmedchem.9b01721; 10.1016/j.bmc.2021.116512 PMID: 31910017; 34801827

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058246/BDB058246.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058246/BDB058246.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058246/BDB058246.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058246/BDB058246.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058246/BDB058246.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50506372	IC50	8.1 nM	Very high	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50506372	IC50	0.95 nM	Very high	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50506372	IC50	1.1 nM	Very high	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1