E3Docker 2.0

JQ1 compound

E3L054151

Internal ID: BDB054151

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054151/BDB054151.sdf

Basic Properties

Compound ID

E3L054151

Internal ID

BDB054151

Molecular formula

C23H25ClN4O2S

Molecular weight

456.999000

Exact mass

456.138675

XLogP

5.5314

TPSA

69.3700

HBA / HBD

6 / 0

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

IC50 > 5000.00000000 nM
7 activity record(s) imported

InChIKey

DNVXATUJJDPFDM-KRWDZBQOSA-N

SMILES

Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2

Aliases

BDBM50365262 (preferred) JQ1 compound (source_name) BDBM50365262 (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:BDBM50365262	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365262	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50365262	Open	-	10.1021/acs.jmedchem.1c01535; 10.7270/Q2R213HG; 10.7270/Q27S7RT7; 10.1016/j.bmc.2012.01.018; 10.1016/j.ejmech.2018.04.006; 10.1021/acs.jmedchem.1c01851; 10.1021/acs.jmedchem.0c00035 PMID: 34813314; 22316554; 29649741; 34982556; 32255647
PubChem	CID46907787	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054151/BDB054151.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054151/BDB054151.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054151/BDB054151.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054151/BDB054151.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054151/BDB054151.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365262	IC50	9600 nM	Low	DOI: 10.1016/j.ejmech.2018.04.006 PMID: 29649741	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365262	IC50	>5000 nM	Low	DOI: 10.7270/Q27S7RT7	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365262	IC50	>5000 nM	Low	DOI: 10.7270/Q2R213HG	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365262	IC50	9546 nM	Low	DOI: 10.1021/acs.jmedchem.1c01851 PMID: 34982556	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365262	IC50	>10000 nM	Low	DOI: 10.1016/j.bmc.2012.01.018 PMID: 22316554	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365262	Kd	9600 nM	Low	DOI: 10.1021/acs.jmedchem.0c00035 PMID: 32255647	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50365262	IC50	19400 nM	Low	DOI: 10.1021/acs.jmedchem.1c01535 PMID: 34813314	1