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BDBM116938

E3L005107
Internal ID: BDB005107
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005107/BDB005107.sdf
Basic Properties
Compound ID
E3L005107
Internal ID
BDB005107
Molecular formula
C27H28N6O3
Molecular weight
484.560000
Exact mass
484.222289
XLogP
2.8664
TPSA
122.4700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.08000000 nM
1 activity record(s) imported
InChIKey
LSBLRFKCBQDXLO-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)C4=CCC(N5CCOCC5)C=C4)c3)ncnc12
Aliases
BDBM116938 (preferred) 4-[[3-[(4-Morpholin-4-ylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116938 (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:BDBM116938 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116938 Open - 10.7270/Q21G0JZX
PubChem CID68081974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)C4=CCC(N5CCOCC5)C=C4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005107/BDB005107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005107/BDB005107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005107/BDB005107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005107/BDB005107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005107/BDB005107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116938 IC50 0.08 nM Very high DOI: 10.7270/Q21G0JZX 1