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BDBM116850

E3L005019
Internal ID: BDB005019
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005019/BDB005019.sdf
Basic Properties
Compound ID
E3L005019
Internal ID
BDB005019
Molecular formula
C22H25N5O2
Molecular weight
391.475000
Exact mass
391.200825
XLogP
3.8864
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
LIQIOFRVUQMLKU-ARLHGKGLSA-N
SMILES
CCC(C)C(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1
Aliases
BDBM116850 (preferred) 4-[[(1R)-1-[3-(2-methylbutanoylamino)phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116850 (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:BDBM116850 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116850 Open - 10.7270/Q21G0JZX
PubChem CID66763707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)C(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005019/BDB005019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005019/BDB005019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005019/BDB005019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005019/BDB005019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005019/BDB005019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116850 IC50 1.1 nM Very high DOI: 10.7270/Q21G0JZX 1