E3Docker 2.0

< Back to small molecule database

BDBM50579801

E3L061320

Internal ID: BDB061320

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB061320/BDB061320.sdf

Basic Properties

Compound ID

E3L061320

Internal ID

BDB061320

Molecular formula

C33H26N2O5S

Molecular weight

562.647000

Exact mass

562.156243

XLogP

5.9663

TPSA

88.8400

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

41 / 6

Activity summary

IC50 unknown 1300.00000000 nM
3 activity record(s) imported

InChIKey

YIGVZXFIAKXNEU-UHFFFAOYSA-N

SMILES

COC1=C(Cc2ccc(-c3cn(Cc4ccccc4)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1

Aliases

BDBM50579801 (preferred) 1-benzyl-5-[5-[(3-methoxy-1-naphthalen-2-yl-5-oxo-2H-pyrrol-4-yl)methyl]thiophen-2-yl]-4-oxopyridine-3-carboxylic acid (source_name) BDBM50579801 (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:BDBM50579801	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50579801	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50579801	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50579801	Open	-	10.1016/j.bmcl.2021.128358 PMID: 34534674
PubChem	CID166634994	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC1=C(Cc2ccc(-c3cn(Cc4ccccc4)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061320/BDB061320.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061320/BDB061320.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061320/BDB061320.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061320/BDB061320.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061320/BDB061320.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50579801	IC50	1300 nM	Low	DOI: 10.1016/j.bmcl.2021.128358 PMID: 34534674	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50579801	IC50	>50000 nM	Low	DOI: 10.1016/j.bmcl.2021.128358 PMID: 34534674	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50579801	IC50	4900 nM	Low	DOI: 10.1016/j.bmcl.2021.128358 PMID: 34534674	1