E3Docker 2.0

Gne-049

E3L050513

Internal ID: BDB050513

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050513/BDB050513.sdf

Basic Properties

Compound ID

E3L050513

Internal ID

BDB050513

Molecular formula

C27H32F2N6O2

Molecular weight

510.589000

Exact mass

510.255481

XLogP

4.5616

TPSA

68.4200

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

37 / 6

Activity summary

Kd unknown 1.10000000 nM
8 activity record(s) imported

InChIKey

LWXLECMNBTVASW-UHFFFAOYSA-N

SMILES

CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1

Aliases

BDBM50269849 (preferred) Gne-049 (source_name) BDBM50269849 (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:BDBM50269849	medium ; target=Histone acetyltransferase p300
Q12830	BPTF;FAC1;FALZ Nucleosome-remodeling factor subunit BPTF	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50269849	medium ; target=Nucleosome-remodeling factor subunit BPTF
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50269849	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50269849	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50269849	Open	-	10.1021/acs.jmedchem.7b00796; 10.7270/Q2VM4HXD PMID: 28892380; 38477974
PubChem	CID121373418	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050513/BDB050513.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050513/BDB050513.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050513/BDB050513.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050513/BDB050513.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050513/BDB050513.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269849	IC50	1.1 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269849	IC50	12 nM	High	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269849	EC50	14 nM	High	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269849	Kd	1.1 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50269849	IC50	>20000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50269849	IC50	1.3 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50269849	Kd	1.3 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
Nucleosome-remodeling factor subunit BPTF Q12830 E3 ligase component	BindingDB:BDBM50269849	IC50	>20000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1