E3Docker 2.0

< Back to small molecule database

BDBM50355500

E3L053826

Internal ID: BDB053826

Activity data available Local docking-ready structure

Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB053826/BDB053826.sdf

Basic Properties

Compound ID

E3L053826

Internal ID

BDB053826

Molecular formula

C27H28F3N5O2S

Molecular weight

543.615000

Exact mass

543.191581

XLogP

5.0921

TPSA

76.6200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

Kd unknown 1500.00000000 nM
5 activity record(s) imported

InChIKey

ZHJGWYRLJUCMRT-QGZVFWFLSA-N

SMILES

C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F

Aliases

BDBM50355500 (preferred) 5-(6-((4-Methyl-1-piperazinyl)methyl)-1H-benzimidazol-1-yl)-3-((1R)-1-(2-(trifluoromethyl)phenyl)ethoxy)-2-thiophenecarboxamide (source_name) BDBM50355500 (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:BDBM50355500	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50355500	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50355500	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:BDBM50355500	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:BDBM50355500	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50355500	Open	-	10.1038/nbt.1990 PMID: 22037378
PubChem	CID15983966	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053826/BDB053826.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053826/BDB053826.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053826/BDB053826.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053826/BDB053826.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053826/BDB053826.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50355500	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50355500	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50355500	Kd	6400 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50355500	Kd	1500 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50355500	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1