< Back to small molecule database

BDBM116561

E3L004769
Internal ID: BDB004769
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004769/BDB004769.sdf
Basic Properties
Compound ID
E3L004769
Internal ID
BDB004769
Molecular formula
C26H25F3N6O2
Molecular weight
510.520000
Exact mass
510.199109
XLogP
2.3306
TPSA
122.0300
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.62000000 nM
1 activity record(s) imported
InChIKey
AADMVMUUAFAHRV-UHFFFAOYSA-N
SMILES
CNCC(Nc1ncnc2c1=CCCC=2C(N)=O)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM116561 (preferred) 4-[[2-(Methylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]-6,7-dihydroquinazoline-8-carboxamide (source_name) BDBM116561 (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:BDBM116561 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116561 Open - 10.7270/Q21G0JZX
PubChem CID68078590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCC(Nc1ncnc2c1=CCCC=2C(N)=O)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004769/BDB004769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004769/BDB004769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004769/BDB004769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004769/BDB004769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004769/BDB004769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116561 IC50 0.62 nM Very high DOI: 10.7270/Q21G0JZX 1