E3Docker 2.0

Imatinib

E3L000214

Internal ID: BDB000214

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB000214/BDB000214.sdf

Basic Properties

Compound ID

E3L000214

Internal ID

BDB000214

Molecular formula

C29H31N7O

Molecular weight

493.615000

Exact mass

493.259009

XLogP

4.5903

TPSA

86.2800

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

Kd unknown 1200.00000000 nM
8 activity record(s) imported

InChIKey

KTUFNOKKBVMGRW-UHFFFAOYSA-N

SMILES

Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Aliases

BDBM13530 (preferred) Imatinib (source_name) BDBM13530 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14965	AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6 Aurora kinase A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13530	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13530	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13530	medium ; target=Interleukin-1 receptor-associated kinase 1
Q13233	MAP3K1;MAPKKK1;MEKK;MEKK1 Mitogen-activated protein kinase kinase kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13530	medium ; target=Mitogen-activated protein kinase kinase kinase 1
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13530	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13530	Open	-	10.1074/jbc.M109.005694; 10.1038/nbt.1990; 10.1038/nbt1358 PMID: 19359241; 22037378; 18183025
PubChem	CID5291	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000214/BDB000214.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000214/BDB000214.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000214/BDB000214.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000214/BDB000214.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000214/BDB000214.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13530	IC50	>30000 nM	Low	DOI: 10.1074/jbc.M109.005694 PMID: 19359241	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13530	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13530	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM13530	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM13530	Kd	1200 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM13530	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM13530	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM13530	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1