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BDBM116463

E3L004676
Internal ID: BDB004676
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004676/BDB004676.sdf
Basic Properties
Compound ID
E3L004676
Internal ID
BDB004676
Molecular formula
C17H14N4O3
Molecular weight
322.324000
Exact mass
322.106590
XLogP
2.0695
TPSA
99.3600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 0.37000000 nM
1 activity record(s) imported
InChIKey
MTPDPEHTPPGPLH-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
Aliases
BDBM116463 (preferred) 4-(1,3-Benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide (source_name) BDBM116463 (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:BDBM116463 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116463 Open - 10.7270/Q21G0JZX
PubChem CID66763618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004676/BDB004676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004676/BDB004676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004676/BDB004676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004676/BDB004676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004676/BDB004676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116463 IC50 0.37 nM Very high DOI: 10.7270/Q21G0JZX 1