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BDBM116595

E3L004796
Internal ID: BDB004796
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004796/BDB004796.sdf
Basic Properties
Compound ID
E3L004796
Internal ID
BDB004796
Molecular formula
C31H33FN6O5
Molecular weight
588.640000
Exact mass
588.249646
XLogP
5.1488
TPSA
148.7700
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
NUAVXRQHCVNICO-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2cccc(C(CN(C)C(=O)OC(C)(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1
Aliases
BDBM116595 (preferred) tert-butyl N-[2-[(8-carbamoylquinazolin-4-yl)amino]-2-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]-N-methylcarbamate (source_name) BDBM116595 (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:BDBM116595 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116595 Open - 10.7270/Q21G0JZX
PubChem CID68078679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc(C(CN(C)C(=O)OC(C)(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004796/BDB004796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004796/BDB004796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004796/BDB004796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004796/BDB004796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004796/BDB004796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116595 IC50 2.2 nM Very high DOI: 10.7270/Q21G0JZX 1