< Back to small molecule database

BDBM116943

E3L005112
Internal ID: BDB005112
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005112/BDB005112.sdf
Basic Properties
Compound ID
E3L005112
Internal ID
BDB005112
Molecular formula
C24H18N6O2
Molecular weight
422.448000
Exact mass
422.149124
XLogP
3.4648
TPSA
133.7900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.63000000 nM
1 activity record(s) imported
InChIKey
XAGUVCIPGYLDFN-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1
Aliases
BDBM116943 (preferred) 4-[[3-[(4-Cyanobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116943 (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:BDBM116943 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116943 Open - 10.7270/Q21G0JZX
PubChem CID66762781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005112/BDB005112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005112/BDB005112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005112/BDB005112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005112/BDB005112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005112/BDB005112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116943 IC50 0.63 nM Very high DOI: 10.7270/Q21G0JZX 1