E3Docker 2.0

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 16

E3L003771

Internal ID: BDB003771

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB003771/BDB003771.sdf

Basic Properties

Compound ID

E3L003771

Internal ID

BDB003771

Molecular formula

C25H29N7O

Molecular weight

443.555000

Exact mass

443.243359

XLogP

3.3255

TPSA

67.8400

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 unknown 11.00000000 nM
1 activity record(s) imported

InChIKey

XLUIYTJCFLMYKF-UHFFFAOYSA-N

SMILES

CN1CCN(Cc2cccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)c2)CC1

Aliases

BDBM86610 (preferred) Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 16 (source_name) BDBM86610 (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:BDBM86610	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM86610	Open	-	10.1021/cb200305u PMID: 21992004
PubChem	CID57340664	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCN(Cc2cccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)c2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003771/BDB003771.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003771/BDB003771.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003771/BDB003771.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB003771/BDB003771.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB003771/BDB003771.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM86610	IC50	11 nM	High	DOI: 10.1021/cb200305u PMID: 21992004	1