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BDBM116468

E3L004681
Internal ID: BDB004681
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004681/BDB004681.sdf
Basic Properties
Compound ID
E3L004681
Internal ID
BDB004681
Molecular formula
C21H23N5O3
Molecular weight
393.447000
Exact mass
393.180090
XLogP
3.6878
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
SLJMTERFCITLKA-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)Nc1ccc(CNc2ncnc3c(C(N)=O)cccc23)cc1
Aliases
BDBM116468 (preferred) Tert-butyl [4-({[8-(aminocarbonyl)quinazolin-4-yl]amino}methyl)phenyl]carbamate (source_name) BDBM116468 (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:BDBM116468 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116468 Open - 10.7270/Q21G0JZX
PubChem CID66761899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)Nc1ccc(CNc2ncnc3c(C(N)=O)cccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004681/BDB004681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004681/BDB004681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004681/BDB004681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004681/BDB004681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004681/BDB004681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116468 IC50 7500 nM Low DOI: 10.7270/Q21G0JZX 1