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BDBM349364

E3L016289

Internal ID: BDB016289

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB016289/BDB016289.sdf

Basic Properties

Compound ID

E3L016289

Internal ID

BDB016289

Molecular formula

C17H22N4O

Molecular weight

298.390000

Exact mass

298.179361

XLogP

3.4477

TPSA

58.9500

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

22 / 3

Activity summary

IC50 unknown 456.00000000 nM
5 activity record(s) imported

InChIKey

HPSNXSAYALRMQW-LLVKDONJSA-N

SMILES

C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1

Aliases

BDBM349364 (preferred) (4r)-6-(1-Tert-Butyl-1h-Pyrazol-4-Yl)-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One (source_name) BDBM349364 (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:BDBM349364	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM349364	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM349364	Open	-	10.1016/j.bmc.2017.12.040; 10.7270/Q2GM89FR; 10.1016/j.ejmech.2020.112861 PMID: 29329830; 33045661
PubChem	CID121277860	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB016289/BDB016289.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB016289/BDB016289.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB016289/BDB016289.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB016289/BDB016289.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB016289/BDB016289.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM349364	IC50	470 nM	Moderate	DOI: 10.1016/j.bmc.2017.12.040 PMID: 29329830	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM349364	IC50	470 nM	Moderate	DOI: 10.1016/j.ejmech.2020.112861 PMID: 33045661	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM349364	IC50	456 nM	Moderate	DOI: 10.7270/Q2GM89FR	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM349364	IC50	470 nM	Moderate	DOI: 10.1016/j.bmc.2017.12.040 PMID: 29329830	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM349364	EC50	2100 nM	Low	DOI: 10.1016/j.ejmech.2020.112861 PMID: 33045661	1