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BDBM116711

E3L004894
Internal ID: BDB004894
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004894/BDB004894.sdf
Basic Properties
Compound ID
E3L004894
Internal ID
BDB004894
Molecular formula
C18H15N5O3
Molecular weight
349.350000
Exact mass
349.117489
XLogP
2.1996
TPSA
115.2500
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
KTNNXZYOZQDUKN-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(N3CCc4ccc([N+](=O)[O-])cc4C3)ncnc12
Aliases
BDBM116711 (preferred) 4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinazoline-8-carboxamide (source_name) BDBM116711 (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:BDBM116711 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116711 Open - 10.7270/Q21G0JZX
PubChem CID66763123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(N3CCc4ccc([N+](=O)[O-])cc4C3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004894/BDB004894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004894/BDB004894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004894/BDB004894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004894/BDB004894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004894/BDB004894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116711 IC50 690 nM Moderate DOI: 10.7270/Q21G0JZX 1