< Back to small molecule database

BDBM116401

E3L004615
Internal ID: BDB004615
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004615/BDB004615.sdf
Basic Properties
Compound ID
E3L004615
Internal ID
BDB004615
Molecular formula
C19H17N7O
Molecular weight
359.393000
Exact mass
359.149458
XLogP
2.1736
TPSA
111.6100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
NHQSHEYVOTVFJW-MRXNPFEDSA-N
SMILES
NC(=O)c1cccc2c(N[C@H](Cn3ccnn3)c3ccccc3)ncnc12
Aliases
BDBM116401 (preferred) 4-[[(1S)-1-phenyl-2-(triazol-1-yl)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116401 (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:BDBM116401 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116401 Open - 10.7270/Q21G0JZX
PubChem CID66763318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(N[C@H](Cn3ccnn3)c3ccccc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004615/BDB004615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004615/BDB004615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004615/BDB004615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004615/BDB004615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004615/BDB004615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116401 IC50 4200 nM Low DOI: 10.7270/Q21G0JZX 1