E3Docker 2.0

2-[(E)-2-[(4R)-4-methyl-

E3L016136

Internal ID: BDB016136

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB016136/BDB016136.sdf

Basic Properties

Compound ID

E3L016136

Internal ID

BDB016136

Molecular formula

C18H19N3O3S

Molecular weight

357.435000

Exact mass

357.114712

XLogP

2.6470

TPSA

101.2900

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

IC50 unknown 180.00000000 nM
3 activity record(s) imported

InChIKey

YQMIISZXXWVLTM-BZYZDCJZSA-N

SMILES

C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(N)(=O)=O)c2N1

Aliases

BDBM349058 (preferred) 2-[(E)-2-[(4R)-4-methyl- (source_name) BDBM349058 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM349058	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM349058	Open	-	10.7270/Q2GM89FR; 10.1016/j.ejmech.2020.112861 PMID: 33045661
PubChem	CID121278065	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(N)(=O)=O)c2N1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB016136/BDB016136.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB016136/BDB016136.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB016136/BDB016136.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB016136/BDB016136.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB016136/BDB016136.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM349058	IC50	180 nM	Moderate	DOI: 10.1016/j.ejmech.2020.112861 PMID: 33045661	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM349058	IC50	255 nM	Moderate	DOI: 10.7270/Q2GM89FR	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM349058	EC50	530 nM	Moderate	DOI: 10.1016/j.ejmech.2020.112861 PMID: 33045661	1