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BDBM116769

E3L004941
Internal ID: BDB004941
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004941/BDB004941.sdf
Basic Properties
Compound ID
E3L004941
Internal ID
BDB004941
Molecular formula
C20H25N5O2
Molecular weight
367.453000
Exact mass
367.200825
XLogP
2.1772
TPSA
93.3700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
OKFZWSPIHHWNPJ-UHFFFAOYSA-N
SMILES
COC1=CC=CCC1C(CN(C)C)Nc1ncnc2c(C(N)=O)cccc12
Aliases
BDBM116769 (preferred) 4-[[2-(Dimethylamino)-1-(2-methoxycyclohexa-2,4-dien-1-yl)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116769 (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:BDBM116769 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116769 Open - 10.7270/Q21G0JZX
PubChem CID68079072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1=CC=CCC1C(CN(C)C)Nc1ncnc2c(C(N)=O)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004941/BDB004941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004941/BDB004941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004941/BDB004941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004941/BDB004941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004941/BDB004941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116769 IC50 820 nM Moderate DOI: 10.7270/Q21G0JZX 1