E3Docker 2.0

< Back to small molecule database

BDBM50311385

E3L051891

Internal ID: BDB051891

Activity data available Local docking-ready structure

Dock with O15164 Dock with Q09472 Dock with Q92793 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB051891/BDB051891.sdf

Basic Properties

Compound ID

E3L051891

Internal ID

BDB051891

Molecular formula

C23H19FN4O5

Molecular weight

450.426000

Exact mass

450.133948

XLogP

3.8001

TPSA

115.4500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 37.00000000 nM
6 activity record(s) imported

InChIKey

RCPJEOKKJODBRQ-UHFFFAOYSA-N

SMILES

COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O

Aliases

BDBM50311385 (preferred) 3-[(1-Ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid (source_name) BDBM50311385 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15164	TRIM24;RNF82;TIF1;TIF1A Transcription intermediary factor 1-alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50311385	medium ; target=Transcription intermediary factor 1-alpha
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50311385	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50311385	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50311385	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50311385	Open	-	10.1016/j.ejmech.2018.01.087; 10.7270/Q2VT1X5F PMID: 29448139; 34962793
PubChem	CID141736367	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051891/BDB051891.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051891/BDB051891.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051891/BDB051891.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051891/BDB051891.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051891/BDB051891.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50311385	IC50	37 nM	High	DOI: 10.1016/j.ejmech.2018.01.087 PMID: 29448139	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50311385	IC50	178 nM	Moderate	DOI: 10.7270/Q2VT1X5F PMID: 34962793	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50311385	Kd	165 nM	Moderate	DOI: 10.7270/Q2VT1X5F PMID: 34962793	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50311385	IC50	>20000 nM	Low	DOI: 10.1016/j.ejmech.2018.01.087 PMID: 29448139	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50311385	IC50	49 nM	High	DOI: 10.1016/j.ejmech.2018.01.087 PMID: 29448139	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50311385	IC50	>20000 nM	Low	DOI: 10.1016/j.ejmech.2018.01.087 PMID: 29448139	1