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

E3L003766
Internal ID: BDB003766
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003766/BDB003766.sdf
Basic Properties
Compound ID
E3L003766
Internal ID
BDB003766
Molecular formula
C26H22ClN5O2
Molecular weight
471.948000
Exact mass
471.146203
XLogP
5.8105
TPSA
70.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
MOAAJQGICJEPNH-UHFFFAOYSA-N
SMILES
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4cccc(Cl)c4)cc3)ncc21
Aliases
BDBM86605 (preferred) Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 11 (source_name) BDBM86605 (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:BDBM86605 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86605 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4cccc(Cl)c4)cc3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003766/BDB003766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003766/BDB003766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003766/BDB003766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003766/BDB003766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003766/BDB003766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86605 IC50 84 nM High DOI: 10.1021/cb200305u
PMID: 21992004 		1