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BDBM50178169

E3L047623

Internal ID: BDB047623

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB047623/BDB047623.sdf

Basic Properties

Compound ID

E3L047623

Internal ID

BDB047623

Molecular formula

C20H18N4O3

Molecular weight

362.389000

Exact mass

362.137890

XLogP

3.7365

TPSA

96.2600

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

IC50 unknown 39.00000000 nM
3 activity record(s) imported

InChIKey

PCFCRYVUCIKPFE-GFCCVEGCSA-N

SMILES

C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3cccc(-c4cnco4)c3)c2N1

Aliases

BDBM50178169 (preferred) (4R)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (source_name) BDBM50178169 (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:BDBM50178169	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50178169	Open	-	10.7270/Q2GM89FR; 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem	CID121277987	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(=O)Nc3cccc(-c4cnco4)c3)c2N1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047623/BDB047623.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047623/BDB047623.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047623/BDB047623.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047623/BDB047623.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047623/BDB047623.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50178169	IC50	39 nM	High	DOI: 10.1021/acsmedchemlett.6b00075 PMID: 27190605	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50178169	IC50	192 nM	Moderate	DOI: 10.7270/Q2GM89FR	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50178169	EC50	1200 nM	Low	DOI: 10.1021/acsmedchemlett.6b00075 PMID: 27190605	1