E3Docker 2.0

Dasatinib

E3L000212

Internal ID: BDB000212

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB000212/BDB000212.sdf

Basic Properties

Compound ID

E3L000212

Internal ID

BDB000212

Molecular formula

C22H26ClN7O2S

Molecular weight

488.017000

Exact mass

487.155722

XLogP

3.3135

TPSA

106.5100

HBA / HBD

9 / 3

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 2633.00000000 nM
8 activity record(s) imported

InChIKey

ZBNZXTGUTAYRHI-UHFFFAOYSA-N

SMILES

Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1

Aliases

BDBM13216 (preferred) Dasatinib (source_name) BDBM13216 (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:BDBM13216	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13216	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM13216	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:BDBM13216	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:BDBM13216	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13216	Open	-	10.1016/j.ejmech.2011.07.001; 10.1038/nbt.1990; 10.1038/nbt1358 PMID: 21794960; 22037378; 18183025
PubChem	CID3062316	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000212/BDB000212.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000212/BDB000212.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000212/BDB000212.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000212/BDB000212.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000212/BDB000212.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13216	IC50	2633 nM	Low	DOI: 10.1016/j.ejmech.2011.07.001 PMID: 21794960	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13216	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM13216	Kd	9300 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM13216	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM13216	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM13216	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM13216	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM13216	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1