< Back to small molecule database

BDBM116734

E3L004913
Internal ID: BDB004913
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004913/BDB004913.sdf
Basic Properties
Compound ID
E3L004913
Internal ID
BDB004913
Molecular formula
C27H27N7O2
Molecular weight
481.560000
Exact mass
481.222623
XLogP
3.9784
TPSA
126.1300
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.89000000 nM
1 activity record(s) imported
InChIKey
BXONPPLBOJAICG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCCC5)c4)c3)ncnc12
Aliases
BDBM116734 (preferred) 4-[[3-[(2-Piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116734 (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:BDBM116734 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116734 Open - 10.7270/Q21G0JZX
PubChem CID68078742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCCC5)c4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004913/BDB004913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004913/BDB004913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004913/BDB004913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004913/BDB004913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004913/BDB004913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116734 IC50 0.89 nM Very high DOI: 10.7270/Q21G0JZX 1