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BDBM50250913

E3L049891

Internal ID: BDB049891

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB049891/BDB049891.sdf

Basic Properties

Compound ID

E3L049891

Internal ID

BDB049891

Molecular formula

C23H22F2N6O

Molecular weight

436.466000

Exact mass

436.182316

XLogP

4.3449

TPSA

78.8400

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

32 / 5

Activity summary

IC50 unknown 5.00000000 nM
5 activity record(s) imported

InChIKey

PMTIZFJVBGFTFB-UHFFFAOYSA-N

SMILES

CNC(=O)c1c[nH]c2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12

Aliases

BDBM50250913 (preferred) 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide (source_name) BDBM50250913 (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:BDBM50250913	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50250913	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50250913	Open	-	10.1021/acs.jmedchem.7b01372; 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8 PMID: 29155580
PubChem	CID132181499	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=O)c1c[nH]c2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049891/BDB049891.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049891/BDB049891.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049891/BDB049891.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049891/BDB049891.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049891/BDB049891.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250913	IC50	5 nM	Very high	DOI: 10.7270/Q2BC42Q8	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250913	IC50	5 nM	Very high	DOI: 10.7270/Q2BV7KP0	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250913	IC50	5 nM	Very high	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50250913	EC50	360 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50250913	EC50	360 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1