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BDBM50616185

E3L063320

Internal ID: BDB063320

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB063320/BDB063320.sdf

Basic Properties

Compound ID

E3L063320

Internal ID

BDB063320

Molecular formula

C25H26F3N5O3

Molecular weight

501.509000

Exact mass

501.198774

XLogP

3.9913

TPSA

100.2100

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 1.00000000 nM
4 activity record(s) imported

InChIKey

UCKDTCZSOLMOMQ-OXQOHEQNSA-N

SMILES

COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1

Aliases

BDBM50616185 (preferred) (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM50616185 (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:BDBM50616185	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50616185	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50616185	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50616185	Open	-	10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem	CID142503996	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063320/BDB063320.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063320/BDB063320.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063320/BDB063320.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063320/BDB063320.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063320/BDB063320.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50616185	IC50	1 nM	Very high	DOI: 10.1021/acs.jmedchem.2c01641 PMID: 36572866	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50616185	IC50	>50000 nM	Low	DOI: 10.1021/acs.jmedchem.2c01641 PMID: 36572866	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50616185	IC50	54 nM	High	DOI: 10.1021/acs.jmedchem.2c01641 PMID: 36572866	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50616185	IC50	28 nM	High	DOI: 10.1021/acs.jmedchem.2c01641 PMID: 36572866	1