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BDBM50250910

E3L049889

Internal ID: BDB049889

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB049889/BDB049889.sdf

Basic Properties

Compound ID

E3L049889

Internal ID

BDB049889

Molecular formula

C23H23F2N5O

Molecular weight

423.467000

Exact mass

423.187067

XLogP

4.2994

TPSA

47.9900

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

31 / 5

Activity summary

IC50 unknown 19.00000000 nM
5 activity record(s) imported

InChIKey

QZTRJRAVSCCLRR-UHFFFAOYSA-N

SMILES

Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)n(C)c(=O)n4C)CCC3)cn1

Aliases

BDBM50250910 (preferred) 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylbenzimidazol-2-one (source_name) BDBM50250910 (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:BDBM50250910	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50250910	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50250910	Open	-	10.1021/acs.jmedchem.7b01372; 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8 PMID: 29155580
PubChem	CID132181707	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)n(C)c(=O)n4C)CCC3)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049889/BDB049889.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049889/BDB049889.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049889/BDB049889.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049889/BDB049889.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049889/BDB049889.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250910	IC50	19 nM	High	DOI: 10.7270/Q2BC42Q8	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250910	IC50	19 nM	High	DOI: 10.7270/Q2BV7KP0	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250910	IC50	20 nM	High	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250910	EC50	1000 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50250910	EC50	1000 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1