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BDBM50151661

E3L046874

Internal ID: BDB046874

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB046874/BDB046874.sdf

Basic Properties

Compound ID

E3L046874

Internal ID

BDB046874

Molecular formula

C23H28N4O3

Molecular weight

408.502000

Exact mass

408.216141

XLogP

3.0204

TPSA

82.7000

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

Kd unknown 0.39000000 nM
13 activity record(s) imported

InChIKey

FBGWKDHQIRVFSD-OAHLLOKOSA-N

SMILES

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

Aliases

BDBM50151661 (preferred) (3r)-N-[3-(7-Methoxy-3,4-Dihydroquinolin-1(2h)-Yl)propyl]-3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinoxaline-5-Carboxamide (source_name) BDBM50151661 (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:BDBM50151661	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50151661	Open	-	10.1021/acs.jmedchem.5b01514; 10.1021/acs.jmedchem.6b01022; 10.1021/acs.jmedchem.0c02232; 10.1021/acs.jmedchem.1c00348; 10.1021/acs.jmedchem.2c01638; 10.1021/acs.jmedchem.5b01502 PMID: 26572217; 27682507; 33872011; 34255515; 36695774; 26701186
PubChem	CID102358573	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)C(=O)N3)CCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046874/BDB046874.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046874/BDB046874.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046874/BDB046874.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046874/BDB046874.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046874/BDB046874.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	IC50	323 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c02232 PMID: 33872011	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	IC50	323 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01514 PMID: 26572217	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	IC50	323 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	IC50	323 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01638 PMID: 36695774	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	IC50	580 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	IC50	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	IC50	316 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	Kd	316 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	Kd	353 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	Kd	353 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01638 PMID: 36695774	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	Kd	0.39 nM	Very high	DOI: 10.1021/acs.jmedchem.1c00348 PMID: 34255515	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	Kd	390 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01514 PMID: 26572217	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151661	Kd	390 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1