E3Docker 2.0

BDBM50334268

E3L052961

Internal ID: BDB052961

Activity data available Local docking-ready structure

Dock with Q13233

Structure

/e3_file/ligand_db/generated/BDB052961/BDB052961.sdf

Basic Properties

Compound ID

E3L052961

Internal ID

BDB052961

Molecular formula

C21H21N5O

Molecular weight

359.433000

Exact mass

359.174610

XLogP

4.0698

TPSA

64.2200

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

SMJAMOAYGIVKRI-UHFFFAOYSA-N

SMILES

CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1

Aliases

BDBM50334268 (preferred) 4-Tert-Butyl-N-[6-(1h-Imidazol-1-Yl)imidazo[1,2-A]pyridin-2-Yl]benzamide (source_name) BDBM50334268 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13233	MAP3K1;MAPKKK1;MEKK;MEKK1 Mitogen-activated protein kinase kinase kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50334268	medium ; target=Mitogen-activated protein kinase kinase kinase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50334268	Open	-	10.1016/j.bmcl.2012.10.084 PMID: 23147077
PubChem	CID24944925	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052961/BDB052961.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052961/BDB052961.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052961/BDB052961.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052961/BDB052961.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052961/BDB052961.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50334268	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2012.10.084 PMID: 23147077	1