E3Docker 2.0

PF-Cbp1

E3L007893

Internal ID: BDB007893

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB007893/BDB007893.sdf

Basic Properties

Compound ID

E3L007893

Internal ID

BDB007893

Molecular formula

C29H36N4O3

Molecular weight

488.632000

Exact mass

488.278741

XLogP

5.2143

TPSA

65.5500

HBA / HBD

6 / 0

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 130.00000000 nM
6 activity record(s) imported

InChIKey

CGWBJJZOKGZCSJ-UHFFFAOYSA-N

SMILES

CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1

Aliases

BDBM188517 (preferred) PF-Cbp1 (source_name) BDBM188517 (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:BDBM188517	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM188517	Open	-	10.1016/j.chembiol.2015.10.013; 10.1021/acs.jmedchem.6b01022; 10.1021/acs.jmedchem.6b01839; 10.1021/acs.jmedchem.0c02232 PMID: 26670081; 27682507; 28375629; 33872011
PubChem	CID119081417	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007893/BDB007893.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007893/BDB007893.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007893/BDB007893.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007893/BDB007893.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007893/BDB007893.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM188517	IC50	130 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01839 PMID: 28375629	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM188517	IC50	130 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c02232 PMID: 33872011	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM188517	IC50	130 nM	Moderate	DOI: 10.1016/j.chembiol.2015.10.013 PMID: 26670081	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM188517	IC50	190 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM188517	IC50	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM188517	Kd	190 nM	Moderate	DOI: 10.1016/j.chembiol.2015.10.013 PMID: 26670081	1