E3Docker 2.0

BDBM50366305

E3L054217

Internal ID: BDB054217

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054217/BDB054217.sdf

Basic Properties

Compound ID

E3L054217

Internal ID

BDB054217

Molecular formula

C38H5O6

Molecular weight

557.452000

Exact mass

557.008613

XLogP

3.3229

TPSA

110.9100

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

44 / 3

Activity summary

IC50 unknown 500.00000000 nM
6 activity record(s) imported

InChIKey

DOANGWFJSCDBBT-AKAMJVKKSA-N

SMILES

[C]C(=[C])[C@H]([C][C]=C([C])[C])[C][C@]12[C][C@H]([C][C]=C([C])[C])C([C])([C])[C@]([C][C]=C([C])[C])(C(=O)C(C(=O)c3ccc([O])c([O])c3)=C1[O])C2=O

Aliases

BDBM50366305 (preferred) BDBM50366305 (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:BDBM50366305	medium ; target=Histone acetyltransferase p300
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50366305	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50366305	Open	-	10.1021/acs.jnatprod.8b00281; 10.1021/acs.jmedchem.6b01817; 10.1016/j.bmc.2018.07.048; 10.1021/acs.jmedchem.9b01721; 10.7270/Q269789K PMID: 29989811; 28505447; 30297119; 31910017; 28953875

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]C(=[C])[C@H]([C][C]=C([C])[C])[C][C@]12[C][C@H]([C][C]=C([C])[C])C([C])([C])[C@]([C][C]=C([C])[C])(C(=O)C(C(=O)c3ccc([O])c([O])c3)=C1[O])C2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054217/BDB054217.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054217/BDB054217.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054217/BDB054217.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054217/BDB054217.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054217/BDB054217.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50366305	IC50	5000 nM	Low	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50366305	IC50	7000 nM	Low	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50366305	IC50	500 nM	Moderate	DOI: 10.1021/acs.jnatprod.8b00281 PMID: 29989811	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50366305	IC50	7000 nM	Low	DOI: 10.1021/acs.jmedchem.6b01817 PMID: 28505447	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50366305	IC50	5000 nM	Low	DOI: 10.7270/Q269789K PMID: 28953875	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50366305	IC50	7000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1