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BDBM50307511

E3L051703
Internal ID: BDB051703
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051703/BDB051703.sdf
Basic Properties
Compound ID
E3L051703
Internal ID
BDB051703
Molecular formula
C21H22N6O
Molecular weight
374.448000
Exact mass
374.185509
XLogP
2.8813
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 4050.00000000 nM
1 activity record(s) imported
InChIKey
BNBOPMICSCGSGW-UHFFFAOYSA-N
SMILES
NC(=O)c1nn(-c2ccccc2)c2c1CCc1cnc(NC3CCCC3)nc1-2
Aliases
BDBM50307511 (preferred) 8-(Cyclopentylamino)-1-phenyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50307511 (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:BDBM50307511 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307511 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1nn(-c2ccccc2)c2c1CCc1cnc(NC3CCCC3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051703/BDB051703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051703/BDB051703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051703/BDB051703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051703/BDB051703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051703/BDB051703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307511 IC50 4050 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1