E3Docker 2.0

BDBM14210

E3L000220

Internal ID: BDB000220

Activity data available Local docking-ready structure

Dock with O14965

Structure

/e3_file/ligand_db/generated/BDB000220/BDB000220.sdf

Basic Properties

Compound ID

E3L000220

Internal ID

BDB000220

Molecular formula

C29H31N5O4

Molecular weight

513.598000

Exact mass

513.237604

XLogP

4.7354

TPSA

97.8400

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 100.00000000 nM
11 activity record(s) imported

InChIKey

OGNYUTNQZVRGMN-UHFFFAOYSA-N

SMILES

COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1

Aliases

BDBM14210 (preferred) 4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline (source_name) BDBM14210 (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:BDBM14210	medium ; target=Aurora kinase A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM14210	Open	-	10.1016/j.bmcl.2005.11.053; 10.1021/jm060522a; 10.1021/jm050786h; 10.1021/jm8012129; 10.1021/jm3008954; 10.1016/j.ejmech.2017.08.045; 10.1016/j.ejmech.2019.03.004; 10.1016/j.bmc.2020.115525; 10.7270/Q28W3JD6; 10.7270/Q2Z03DR8; 10.7270/Q21G0RZD PMID: 16337122; 16884290; 16451062; 19320489; 22920039; 28918096; 30878832; 32371117; 33243532; 38401190; 12719470
PubChem	CID9914412	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000220/BDB000220.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000220/BDB000220.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000220/BDB000220.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000220/BDB000220.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000220/BDB000220.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	360 nM	Moderate	DOI: 10.1021/jm3008954 PMID: 22920039	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.1016/j.bmcl.2005.11.053 PMID: 16337122	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	100 nM	High	DOI: 10.1021/jm050786h PMID: 16451062	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.7270/Q2Z03DR8 PMID: 38401190	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.1021/jm8012129 PMID: 19320489	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.7270/Q21G0RZD PMID: 12719470	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.1016/j.ejmech.2017.08.045 PMID: 28918096	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	100 nM	High	DOI: 10.7270/Q28W3JD6 PMID: 33243532	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.1021/jm060522a PMID: 16884290	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.1016/j.bmc.2020.115525 PMID: 32371117	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM14210	IC50	110 nM	Moderate	DOI: 10.1016/j.ejmech.2019.03.004 PMID: 30878832	1