E3Docker 2.0

Gne-781

E3L050511

Internal ID: BDB050511

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050511/BDB050511.sdf

Basic Properties

Compound ID

E3L050511

Internal ID

BDB050511

Molecular formula

C27H33F2N7O2

Molecular weight

525.604000

Exact mass

525.266380

XLogP

4.3545

TPSA

80.4500

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

38 / 6

Activity summary

Kd unknown 0.90000000 nM
9 activity record(s) imported

InChIKey

CQCWHSDMJBAGDC-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM50269847 (preferred) Gne-781 (source_name) BDBM50269847 (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:BDBM50269847	medium ; target=Histone acetyltransferase p300
Q12830	BPTF;FAC1;FALZ Nucleosome-remodeling factor subunit BPTF	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50269847	medium ; target=Nucleosome-remodeling factor subunit BPTF
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50269847	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50269847	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50269847	Open	-	10.1021/acs.jmedchem.7b00796; 10.7270/Q2VM4HXD PMID: 28892380; 38477974
PubChem	CID132275066	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=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/BDB050511/BDB050511.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050511/BDB050511.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050511/BDB050511.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050511/BDB050511.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050511/BDB050511.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269847	IC50	17 nM	High	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269847	IC50	0.94 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269847	IC50	6.2 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269847	EC50	6.6 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50269847	Kd	0.9 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50269847	IC50	>20000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50269847	IC50	1.2 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50269847	Kd	1.2 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
Nucleosome-remodeling factor subunit BPTF Q12830 E3 ligase component	BindingDB:BDBM50269847	IC50	>20000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00796 PMID: 28892380	1