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Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 22

E3L003777
Internal ID: BDB003777
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003777/BDB003777.sdf
Basic Properties
Compound ID
E3L003777
Internal ID
BDB003777
Molecular formula
C25H27N7O4
Molecular weight
489.536000
Exact mass
489.212452
XLogP
2.7337
TPSA
114.3700
HBA / HBD
9 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
RWCPLVNQNAADEI-UHFFFAOYSA-N
SMILES
COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(O)CC1
Aliases
BDBM86616 (preferred) Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 22 (source_name) BDBM86616 (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:BDBM86616 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86616 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003777/BDB003777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003777/BDB003777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003777/BDB003777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003777/BDB003777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003777/BDB003777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86616 IC50 2.6 nM Very high DOI: 10.1021/cb200305u
PMID: 21992004 		1