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4-[[(1S)-1-phenylethyl]amino]quinazoline-8-carboxamide

E3L004664
Internal ID: BDB004664
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004664/BDB004664.sdf
Basic Properties
Compound ID
E3L004664
Internal ID
BDB004664
Molecular formula
C17H16N4O
Molecular weight
292.342000
Exact mass
292.132411
XLogP
2.9018
TPSA
80.9000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
IDOIWFPLBQQGRQ-NSHDSACASA-N
SMILES
C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
Aliases
BDBM116451 (preferred) 4-[[(1S)-1-phenylethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116451 (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:BDBM116451 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116451 Open - 10.7270/Q21G0JZX
PubChem CID66763345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004664/BDB004664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004664/BDB004664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004664/BDB004664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004664/BDB004664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004664/BDB004664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116451 IC50 410 nM Moderate DOI: 10.7270/Q21G0JZX 1