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BDBM116983

E3L005152
Internal ID: BDB005152
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005152/BDB005152.sdf
Basic Properties
Compound ID
E3L005152
Internal ID
BDB005152
Molecular formula
C29H31N5O4
Molecular weight
513.598000
Exact mass
513.237604
XLogP
5.8278
TPSA
128.4600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
RRQJOXSKCRZHNK-UHFFFAOYSA-N
SMILES
CC(Nc1ncnc2c(C(N)=O)cc(OCc3ccccc3)cc12)c1cccc(NC(=O)OC(C)(C)C)c1
Aliases
BDBM116983 (preferred) tert-butyl N-[3-[1-[(8-carbamoyl-6-phenylmethoxyquinazolin-4-yl)amino]ethyl]phenyl]carbamate (source_name) BDBM116983 (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:BDBM116983 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116983 Open - 10.7270/Q21G0JZX
PubChem CID66762582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1ncnc2c(C(N)=O)cc(OCc3ccccc3)cc12)c1cccc(NC(=O)OC(C)(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005152/BDB005152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005152/BDB005152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005152/BDB005152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005152/BDB005152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005152/BDB005152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116983 IC50 3.8 nM Very high DOI: 10.7270/Q21G0JZX 1