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Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 24

E3L003779
Internal ID: BDB003779
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003779/BDB003779.sdf
Basic Properties
Compound ID
E3L003779
Internal ID
BDB003779
Molecular formula
C29H34F3N7O
Molecular weight
553.633000
Exact mass
553.277693
XLogP
5.5130
TPSA
67.8400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
VPXPFQKSFBPCEO-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C(C)C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
Aliases
BDBM86618 (preferred) Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 24 (source_name) BDBM86618 (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:BDBM86618 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86618 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C(C)C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003779/BDB003779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003779/BDB003779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003779/BDB003779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003779/BDB003779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003779/BDB003779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86618 IC50 82 nM High DOI: 10.1021/cb200305u
PMID: 21992004 		1