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BDBM116552

E3L004761
Internal ID: BDB004761
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004761/BDB004761.sdf
Basic Properties
Compound ID
E3L004761
Internal ID
BDB004761
Molecular formula
C23H26N6O5
Molecular weight
466.498000
Exact mass
466.196468
XLogP
3.6570
TPSA
153.5800
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
UTOWQUDTUIJADK-UHFFFAOYSA-N
SMILES
CN(CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc([N+](=O)[O-])c1)C(=O)OC(C)(C)C
Aliases
BDBM116552 (preferred) tert-butyl N-[2-[(8-carbamoylquinazolin-4-yl)amino]-2-(3-nitrophenyl)ethyl]-N-methylcarbamate (source_name) BDBM116552 (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:BDBM116552 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116552 Open - 10.7270/Q21G0JZX
PubChem CID66763717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc([N+](=O)[O-])c1)C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004761/BDB004761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004761/BDB004761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004761/BDB004761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004761/BDB004761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004761/BDB004761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116552 IC50 1000 nM Moderate DOI: 10.7270/Q21G0JZX 1