E3Docker 2.0

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Curcumin

E3L046551

Internal ID: BDB046551

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92630 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB046551/BDB046551.sdf

Basic Properties

Compound ID

E3L046551

Internal ID

BDB046551

Molecular formula

C21H20O6

Molecular weight

368.385000

Exact mass

368.125988

XLogP

3.3699

TPSA

93.0600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

27 / 2

Activity summary

IC50 unknown 2.50000000 nM
16 activity record(s) imported

InChIKey

VFLDPWHFBUODDF-FCXRPNKRSA-N

SMILES

COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O

Aliases

BDBM50140172 (preferred) Curcumin (source_name) BDBM50140172 (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:BDBM50140172	medium ; target=Histone acetyltransferase p300; CREB-binding protein
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50140172	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50140172	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50140172	Open	-	10.1021/acs.jmedchem.5b01502; 10.1021/acs.jmedchem.9b01721; 10.7270/Q269789K; 10.1016/j.bmc.2018.07.048; 10.1016/j.ejmech.2018.08.026; 10.1016/j.ejmech.2019.05.078; 10.7270/Q2TH8RXG; 10.7270/Q2X92GJT; 10.1021/acs.jmedchem.3c01626; 10.7270/Q2SB4BG4 PMID: 26701186; 31910017; 28953875; 30297119; 30145373; 31195169; 36800260; 36876904; 38033250; 38746900
PubChem	CID969516	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046551/BDB046551.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046551/BDB046551.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046551/BDB046551.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046551/BDB046551.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046551/BDB046551.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1016/j.ejmech.2019.05.078 PMID: 31195169	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1016/j.ejmech.2018.08.026 PMID: 30145373	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1016/j.ejmech.2018.08.026 PMID: 30145373	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1016/j.ejmech.2019.05.078 PMID: 31195169	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50140172	IC50	2.5 nM	Very high	DOI: 10.7270/Q2TH8RXG PMID: 36800260	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50140172	IC50	5 nM	Very high	DOI: 10.1021/acs.jmedchem.3c01626 PMID: 38033250	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50140172	IC50	1058 nM	Low	DOI: 10.7270/Q2X92GJT PMID: 36876904	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50140172	IC50	10 nM	Very high	DOI: 10.7270/Q2SB4BG4 PMID: 38746900	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50140172	Kd	14500 nM	Low	DOI: 10.7270/Q2SB4BG4 PMID: 38746900	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50140172	IC50	30000 nM	Low	DOI: 10.7270/Q269789K PMID: 28953875	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50140172	IC50	6500 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50140172	IC50	25000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1