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BDBM50250911

E3L049890

Internal ID: BDB049890

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB049890/BDB049890.sdf

Basic Properties

Compound ID

E3L049890

Internal ID

BDB049890

Molecular formula

C27H30F2N6O2

Molecular weight

508.573000

Exact mass

508.239831

XLogP

4.1360

TPSA

60.4600

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

37 / 6

Activity summary

IC50 unknown 3.60000000 nM
5 activity record(s) imported

InChIKey

WBUKZCOFHIPRBL-UHFFFAOYSA-N

SMILES

Cn1cc(-c2cc3c(cc2C(F)F)N(c2cc(N4CCOCC4)c4c(c2)n(C)c(=O)n4C)CCC3)cn1

Aliases

BDBM50250911 (preferred) 6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (source_name) BDBM50250911 (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:BDBM50250911	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50250911	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50250911	Open	-	10.1021/acs.jmedchem.7b01372; 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8 PMID: 29155580
PubChem	CID132181414	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cc(-c2cc3c(cc2C(F)F)N(c2cc(N4CCOCC4)c4c(c2)n(C)c(=O)n4C)CCC3)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049890/BDB049890.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049890/BDB049890.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049890/BDB049890.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049890/BDB049890.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049890/BDB049890.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250911	IC50	3.6 nM	Very high	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250911	IC50	4 nM	Very high	DOI: 10.7270/Q2BV7KP0	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250911	IC50	4 nM	Very high	DOI: 10.7270/Q2BC42Q8	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250911	EC50	12 nM	High	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50250911	EC50	12 nM	High	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1