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BDBM50318074

E3L052401
Internal ID: BDB052401
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052401/BDB052401.sdf
Basic Properties
Compound ID
E3L052401
Internal ID
BDB052401
Molecular formula
C17H17N7O
Molecular weight
335.371000
Exact mass
335.149458
XLogP
1.4004
TPSA
124.7400
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 2497.00000000 nM
1 activity record(s) imported
InChIKey
DPROZSHCTFNYSW-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2
Aliases
BDBM50318074 (preferred) 8-(2-Aminoanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50318074 (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:BDBM50318074 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318074 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46887187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052401/BDB052401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052401/BDB052401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052401/BDB052401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052401/BDB052401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052401/BDB052401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318074 IC50 2497 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1