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BDBM86612

E3L003773
Internal ID: BDB003773
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003773/BDB003773.sdf
Basic Properties
Compound ID
E3L003773
Internal ID
BDB003773
Molecular formula
C23H24N6O2
Molecular weight
416.485000
Exact mass
416.196074
XLogP
3.5149
TPSA
93.6200
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
AGLKBEPKKDHHKY-UHFFFAOYSA-N
SMILES
CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21
Aliases
BDBM86612 (preferred) 2-[4-(4-hydroxypiperidin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (source_name) BDBM86612 (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:BDBM86612 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86612 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003773/BDB003773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003773/BDB003773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003773/BDB003773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003773/BDB003773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003773/BDB003773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86612 IC50 98 nM High DOI: 10.1021/cb200305u
PMID: 21992004 		1