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Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 12

E3L003767
Internal ID: BDB003767
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003767/BDB003767.sdf
Basic Properties
Compound ID
E3L003767
Internal ID
BDB003767
Molecular formula
C26H26F3N7O2
Molecular weight
525.535000
Exact mass
525.210008
XLogP
3.9845
TPSA
84.9100
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
XEUIIWAFFDHEEJ-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
Aliases
BDBM86606 (preferred) Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 12 (source_name) BDBM86606 (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:BDBM86606 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86606 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003767/BDB003767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003767/BDB003767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003767/BDB003767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003767/BDB003767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003767/BDB003767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86606 IC50 9 nM Very high DOI: 10.1021/cb200305u
PMID: 21992004 		1