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BDBM50286423

E3L050995

Internal ID: BDB050995

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB050995/BDB050995.sdf

Basic Properties

Compound ID

E3L050995

Internal ID

BDB050995

Molecular formula

C25H25F3N4O5

Molecular weight

518.492000

Exact mass

518.177705

XLogP

3.5378

TPSA

108.0500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 60.00000000 nM
4 activity record(s) imported

InChIKey

LDPBOBQZOFLMLU-IZHWHUGBSA-N

SMILES

CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(F)(F)F)C1=O

Aliases

BDBM50286423 (preferred) N-benzyl-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (source_name) BDBM50286423 (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:BDBM50286423	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50286423	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50286423	Open	-	10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem	CID145952357	Open	-

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)N(Cc2ccccc2)[C@@H](C)C(F)(F)F)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050995/BDB050995.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050995/BDB050995.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050995/BDB050995.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050995/BDB050995.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050995/BDB050995.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50286423	IC50	60 nM	High	DOI: 10.1021/acsmedchemlett.7b00395 PMID: 29348807	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50286423	IC50	101 nM	Moderate	DOI: 10.1021/acsmedchemlett.7b00395 PMID: 29348807	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50286423	IC50	101 nM	Moderate	DOI: 10.1021/acsmedchemlett.7b00395 PMID: 29348807	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50286423	IC50	60 nM	High	DOI: 10.1021/acsmedchemlett.7b00395 PMID: 29348807	1