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BDBM50307520

E3L051712
Internal ID: BDB051712
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051712/BDB051712.sdf
Basic Properties
Compound ID
E3L051712
Internal ID
BDB051712
Molecular formula
C17H22N6O
Molecular weight
326.404000
Exact mass
326.185509
XLogP
1.8192
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ABEYZUJMIYFBTH-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(NC3CCCCC3)ncc1CC2
Aliases
BDBM50307520 (preferred) 8-(cyclohexylamino)-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307520 (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:BDBM50307520 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307520 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID11416146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(NC3CCCCC3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051712/BDB051712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051712/BDB051712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051712/BDB051712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051712/BDB051712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051712/BDB051712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307520 IC50 >10000 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1