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BDBM116701

E3L004884
Internal ID: BDB004884
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004884/BDB004884.sdf
Basic Properties
Compound ID
E3L004884
Internal ID
BDB004884
Molecular formula
C21H25N5O
Molecular weight
363.465000
Exact mass
363.205910
XLogP
3.2237
TPSA
84.1400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 390.00000000 nM
1 activity record(s) imported
InChIKey
JMRKPAKRFAWCSB-UHFFFAOYSA-N
SMILES
CCCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
Aliases
BDBM116701 (preferred) 4-[[2-[Methyl(propyl)amino]-1-phenylethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116701 (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:BDBM116701 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116701 Open - 10.7270/Q21G0JZX
PubChem CID66763396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004884/BDB004884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004884/BDB004884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004884/BDB004884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004884/BDB004884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004884/BDB004884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116701 IC50 390 nM Moderate DOI: 10.7270/Q21G0JZX 1