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BDBM50579714

E3L061297

Internal ID: BDB061297

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB061297/BDB061297.sdf

Basic Properties

Compound ID

E3L061297

Internal ID

BDB061297

Molecular formula

C24H30N4O3

Molecular weight

422.529000

Exact mass

422.231791

XLogP

3.4105

TPSA

82.7000

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Kd unknown 466.00000000 nM
4 activity record(s) imported

InChIKey

XZQSPHYHBYGJPB-MRXNPFEDSA-N

SMILES

COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2

Aliases

BDBM50579714 (preferred) (4R)-N-[3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (source_name) BDBM50579714 (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:BDBM50579714	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50579714	Open	-	10.1021/acs.jmedchem.1c00348 PMID: 34255515
PubChem	CID146035913	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061297/BDB061297.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061297/BDB061297.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061297/BDB061297.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061297/BDB061297.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061297/BDB061297.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50579714	IC50	1259 nM	Low	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50579714	IC50	1400 nM	Low	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50579714	Kd	466 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50579714	Kd	501 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1