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BDBM50307515

E3L051707
Internal ID: BDB051707
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051707/BDB051707.sdf
Basic Properties
Compound ID
E3L051707
Internal ID
BDB051707
Molecular formula
C22H31N9O2
Molecular weight
453.551000
Exact mass
453.260071
XLogP
0.3183
TPSA
125.5100
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4708.00000000 nM
1 activity record(s) imported
InChIKey
CUZZHCAJGYQFDT-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)CC2)CC1
Aliases
BDBM50307515 (preferred) 1-Methyl-8-({1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-4-yl}amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307515 (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:BDBM50307515 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307515 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051707/BDB051707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051707/BDB051707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051707/BDB051707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051707/BDB051707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051707/BDB051707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307515 IC50 4708 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1