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BDBM116596

E3L004797
Internal ID: BDB004797
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004797/BDB004797.sdf
Basic Properties
Compound ID
E3L004797
Internal ID
BDB004797
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
1.7106
TPSA
106.9200
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
OQISTSSMSVJSIA-UHFFFAOYSA-N
SMILES
NCC(Cc1ccccc1)Nc1ncnc2c(C(N)=O)cccc12
Aliases
BDBM116596 (preferred) 4-[(1-Amino-3-phenylpropan-2-yl)amino]quinazoline-8-carboxamide (source_name) BDBM116596 (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:BDBM116596 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116596 Open - 10.7270/Q21G0JZX
PubChem CID66763520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC(Cc1ccccc1)Nc1ncnc2c(C(N)=O)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004797/BDB004797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004797/BDB004797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004797/BDB004797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004797/BDB004797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004797/BDB004797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116596 IC50 130 nM Moderate DOI: 10.7270/Q21G0JZX 1