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BDBM116415

E3L004629
Internal ID: BDB004629
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004629/BDB004629.sdf
Basic Properties
Compound ID
E3L004629
Internal ID
BDB004629
Molecular formula
C18H19N5O2
Molecular weight
337.383000
Exact mass
337.153875
XLogP
1.8492
TPSA
116.1500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
PRHCRPUDJXUXCO-UHFFFAOYSA-N
SMILES
COc1ccc(C(CN)Nc2ncnc3c(C(N)=O)cccc23)cc1
Aliases
BDBM116415 (preferred) 4-[[2-Amino-1-(4-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116415 (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:BDBM116415 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116415 Open - 10.7270/Q21G0JZX
PubChem CID46869310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(CN)Nc2ncnc3c(C(N)=O)cccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004629/BDB004629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004629/BDB004629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004629/BDB004629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004629/BDB004629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004629/BDB004629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116415 IC50 2000 nM Low DOI: 10.7270/Q21G0JZX 1