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BDBM116981

E3L005150
Internal ID: BDB005150
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005150/BDB005150.sdf
Basic Properties
Compound ID
E3L005150
Internal ID
BDB005150
Molecular formula
C26H26FN5O3
Molecular weight
475.524000
Exact mass
475.201968
XLogP
4.1010
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
BQRYSUAKKHQWCB-OAQYLSRUSA-N
SMILES
CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CC(NC(=O)c2ccc(OC)c(F)c2)=CCC1
Aliases
BDBM116981 (preferred) 4-[[(1R)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]cyclohexa-1,3-dien-1-yl]propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116981 (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:BDBM116981 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116981 Open - 10.7270/Q21G0JZX
PubChem CID68079231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CC(NC(=O)c2ccc(OC)c(F)c2)=CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005150/BDB005150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005150/BDB005150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005150/BDB005150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005150/BDB005150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005150/BDB005150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116981 IC50 12 nM High DOI: 10.7270/Q21G0JZX 1