E3Docker 2.0

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Harmine

E3L004393

Internal ID: BDB004393

Activity data available Local docking-ready structure

Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB004393/BDB004393.sdf

Basic Properties

Compound ID

E3L004393

Internal ID

BDB004393

Molecular formula

C13H12N2O

Molecular weight

212.252000

Exact mass

212.094963

XLogP

3.0331

TPSA

37.9100

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

16 / 3

Activity summary

IC50 unknown 120.00000000 nM
13 activity record(s) imported

InChIKey

BXNJHAXVSOCGBA-UHFFFAOYSA-N

SMILES

COc1ccc2c(c1)[nH]c1c(C)nccc12

Aliases

BDBM100152 (preferred) Harmine (source_name) BDBM100152 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM100152	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM100152	Open	-	10.1021/acs.jmedchem.5b00098; 10.1016/j.ejmech.2016.02.017; 10.1021/acs.jmedchem.6b01840; 10.1042/BJ20070797; 10.1016/j.bmcl.2012.01.028; 10.1021/jm301034u; 10.1016/j.ejmech.2012.11.030; 10.1021/acs.jmedchem.8b00185; 10.7270/Q2GF0ZQF; 10.7270/Q2TH8RXG; 10.7270/Q2X92GJT; 10.7270/Q26D5Z77; 10.1021/acs.jmedchem.3c01626 PMID: 25738750; 26896709; 28206758; 17850214; 22335895; 22998443; 23237976; 29985601; 33528252; 36800260; 36876904; 30243157; 38033250
PubChem	CID5280953	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2c(c1)[nH]c1c(C)nccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004393/BDB004393.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004393/BDB004393.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004393/BDB004393.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004393/BDB004393.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004393/BDB004393.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	1900 nM	Low	DOI: 10.7270/Q26D5Z77 PMID: 30243157	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	900 nM	Moderate	DOI: 10.1016/j.ejmech.2012.11.030 PMID: 23237976	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	1900 nM	Low	DOI: 10.1021/acs.jmedchem.3c01626 PMID: 38033250	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	2000 nM	Low	DOI: 10.1021/acs.jmedchem.5b00098 PMID: 25738750	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	3000 nM	Low	DOI: 10.1016/j.ejmech.2016.02.017 PMID: 26896709	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	3166 nM	Low	DOI: 10.7270/Q2X92GJT PMID: 36876904	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	690 nM	Moderate	DOI: 10.1016/j.bmcl.2012.01.028 PMID: 22335895	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	900 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00185 PMID: 29985601	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	120 nM	Moderate	DOI: 10.7270/Q2GF0ZQF PMID: 33528252	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	900 nM	Moderate	DOI: 10.1042/BJ20070797 PMID: 17850214	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	120 nM	Moderate	DOI: 10.1021/jm301034u PMID: 22998443	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	1900 nM	Low	DOI: 10.7270/Q2TH8RXG PMID: 36800260	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM100152	IC50	2000 nM	Low	DOI: 10.1021/acs.jmedchem.6b01840 PMID: 28206758	1