E3Docker 2.0

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Anacardic Acid

E3L049470

Internal ID: BDB049470

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869 Dock with Q09472 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB049470/BDB049470.sdf

Basic Properties

Compound ID

E3L049470

Internal ID

BDB049470

Molecular formula

C22H36O3

Molecular weight

348.527000

Exact mass

348.266445

XLogP

6.7241

TPSA

57.5300

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

25 / 1

Activity summary

EC50 unknown 3500.00000000 nM
11 activity record(s) imported

InChIKey

ADFWQBGTDJIESE-UHFFFAOYSA-N

SMILES

CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O

Aliases

BDBM50240436 (preferred) Anacardic Acid (source_name) BDBM50240436 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P37231	PPARG;NR1C3 Peroxisome proliferator-activated receptor gamma	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50240436	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50240436	medium ; target=Peroxisome proliferator-activated receptor alpha
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50240436	medium ; target=Histone acetyltransferase p300
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50240436	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50240436	Open	-	10.7270/Q2H99983; 10.1021/acs.jmedchem.5b01502; 10.1016/j.bmc.2018.07.048; 10.1021/acs.jmedchem.9b01721; 10.1021/acs.jmedchem.2c01937 PMID: 35089724; 26701186; 30297119; 31910017; 37155735
PubChem	CID167551	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049470/BDB049470.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049470/BDB049470.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049470/BDB049470.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049470/BDB049470.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049470/BDB049470.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50240436	IC50	39700 nM	Low	DOI: 10.1021/acs.jmedchem.2c01937 PMID: 37155735	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50240436	IC50	5000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50240436	IC50	33900 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50240436	IC50	5000 nM	Low	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50240436	IC50	8500 nM	Low	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50240436	IC50	22900 nM	Low	DOI: 10.1021/acs.jmedchem.2c01937 PMID: 37155735	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50240436	IC50	8500 nM	Low	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50240436	IC50	8500 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50240436	IC50	4150 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50240436	EC50	3500 nM	Low	DOI: 10.7270/Q2H99983 PMID: 35089724	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50240436	EC50	17000 nM	Low	DOI: 10.7270/Q2H99983 PMID: 35089724	1