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BDBM116379

E3L004594
Internal ID: BDB004594
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004594/BDB004594.sdf
Basic Properties
Compound ID
E3L004594
Internal ID
BDB004594
Molecular formula
C22H22F3N5O2
Molecular weight
445.445000
Exact mass
445.172560
XLogP
3.1242
TPSA
107.3600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
MKCCGKRJQDSJGW-UHFFFAOYSA-N
SMILES
NCC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3c(C(N)=O)cccc23)CC1
Aliases
BDBM116379 (preferred) 4-[4-(Aminomethyl)-4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]quinazoline-8-carboxamide (source_name) BDBM116379 (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:BDBM116379 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116379 Open - 10.7270/Q21G0JZX
PubChem CID66762443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3c(C(N)=O)cccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004594/BDB004594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004594/BDB004594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004594/BDB004594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004594/BDB004594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004594/BDB004594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116379 IC50 5500 nM Low DOI: 10.7270/Q21G0JZX 1