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

E3L003760
Internal ID: BDB003760
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003760/BDB003760.sdf
Basic Properties
Compound ID
E3L003760
Internal ID
BDB003760
Molecular formula
C24H26N6O4S
Molecular weight
494.577000
Exact mass
494.173624
XLogP
2.7235
TPSA
118.9700
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
AOTUWXLVFBXKRO-UHFFFAOYSA-N
SMILES
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
Aliases
BDBM86599 (preferred) Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4 (source_name) BDBM86599 (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:BDBM86599 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86599 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003760/BDB003760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003760/BDB003760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003760/BDB003760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003760/BDB003760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003760/BDB003760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86599 IC50 8.8 nM Very high DOI: 10.1021/cb200305u
PMID: 21992004 		1