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BDBM50318082

E3L052409
Internal ID: BDB052409
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052409/BDB052409.sdf
Basic Properties
Compound ID
E3L052409
Internal ID
BDB052409
Molecular formula
C20H22N6O
Molecular weight
362.437000
Exact mass
362.185509
XLogP
2.9416
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ANAAVHLLZPPWCU-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
Aliases
BDBM50318082 (preferred) 1-Methyl-8-(2-propan-2-ylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50318082 (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:BDBM50318082 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318082 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46887071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052409/BDB052409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052409/BDB052409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052409/BDB052409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052409/BDB052409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052409/BDB052409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318082 IC50 >10000 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1