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Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 26

E3L003781
Internal ID: BDB003781
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003781/BDB003781.sdf
Basic Properties
Compound ID
E3L003781
Internal ID
BDB003781
Molecular formula
C26H27F3N6O2
Molecular weight
512.536000
Exact mass
512.214759
XLogP
4.7588
TPSA
73.8300
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 457.00000000 nM
1 activity record(s) imported
InChIKey
HTOAYVQONNPMFN-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2ccc(Nc3ncc4c(n3)Oc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
Aliases
BDBM86620 (preferred) Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 26 (source_name) BDBM86620 (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:BDBM86620 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86620 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(Cc2ccc(Nc3ncc4c(n3)Oc3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003781/BDB003781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003781/BDB003781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003781/BDB003781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003781/BDB003781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003781/BDB003781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86620 IC50 457 nM Moderate DOI: 10.1021/cb200305u
PMID: 21992004 		1