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BDBM50307551

E3L051743
Internal ID: BDB051743
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051743/BDB051743.sdf
Basic Properties
Compound ID
E3L051743
Internal ID
BDB051743
Molecular formula
C23H28N8O
Molecular weight
432.532000
Exact mass
432.238608
XLogP
1.4385
TPSA
105.2000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2136.00000000 nM
1 activity record(s) imported
InChIKey
HOJYIPVBRINFGF-UHFFFAOYSA-N
SMILES
CN1CCN(c2cccc(CNc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
Aliases
BDBM50307551 (preferred) 1-Methyl-8-{[3-(4-methylpiperazin-1-yl)benzyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307551 (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:BDBM50307551 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307551 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45142012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cccc(CNc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051743/BDB051743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051743/BDB051743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051743/BDB051743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051743/BDB051743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051743/BDB051743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307551 IC50 2136 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1