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4,6-Bis(benzylamino)quinazoline-8-carboxamide

E3L004568
Internal ID: BDB004568
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004568/BDB004568.sdf
Basic Properties
Compound ID
E3L004568
Internal ID
BDB004568
Molecular formula
C23H21N5O
Molecular weight
383.455000
Exact mass
383.174610
XLogP
3.9529
TPSA
92.9300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
JYDSEGZTNXCIFP-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(NCc2ccccc2)cc2c(NCc3ccccc3)ncnc12
Aliases
BDBM116352 (preferred) 4,6-Bis(benzylamino)quinazoline-8-carboxamide (source_name) BDBM116352 (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:BDBM116352 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116352 Open - 10.7270/Q21G0JZX
PubChem CID66763996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(NCc2ccccc2)cc2c(NCc3ccccc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004568/BDB004568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004568/BDB004568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004568/BDB004568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004568/BDB004568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004568/BDB004568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116352 IC50 340 nM Moderate DOI: 10.7270/Q21G0JZX 1