E3Docker 2.0

BDBM50580965

E3L061346

Internal ID: BDB061346

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB061346/BDB061346.sdf

Basic Properties

Compound ID

E3L061346

Internal ID

BDB061346

Molecular formula

C27H27FN4O6

Molecular weight

522.533000

Exact mass

522.191463

XLogP

2.8971

TPSA

117.2800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

38 / 6

Activity summary

IC50 unknown 0.49000000 nM
6 activity record(s) imported

InChIKey

YXSUJYIAFJZLAJ-KDYSTLNUSA-N

SMILES

CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O

Aliases

BDBM50580965 (preferred) BDBM50580965 (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:BDBM50580965	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50580965	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50580965	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50580965	Open	-	10.1016/j.bmc.2021.116512; 10.7270/Q2NV9PV1 PMID: 34801827; 38829718

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)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061346/BDB061346.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061346/BDB061346.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061346/BDB061346.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061346/BDB061346.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061346/BDB061346.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50580965	IC50	11 nM	High	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50580965	IC50	7.1 nM	Very high	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50580965	IC50	>20000 nM	Low	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50580965	IC50	0.51 nM	Very high	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50580965	IC50	0.5 nM	Very high	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50580965	IC50	0.49 nM	Very high	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1