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BDBM50192283

E3L047984
Internal ID: BDB047984
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047984/BDB047984.sdf
Basic Properties
Compound ID
E3L047984
Internal ID
BDB047984
Molecular formula
C28H31N7O4
Molecular weight
529.601000
Exact mass
529.243752
XLogP
3.6499
TPSA
134.6200
HBA / HBD
10 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
WHHFZOIADLFZRX-NRFANRHFSA-N
SMILES
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1
Aliases
BDBM50192283 (preferred) N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide (source_name) BDBM50192283 (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:BDBM50192283 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50192283 Open - 10.1021/jm060522a PMID: 16884290
PubChem CID5494424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047984/BDB047984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047984/BDB047984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047984/BDB047984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047984/BDB047984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047984/BDB047984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50192283 IC50 0.8 nM Very high DOI: 10.1021/jm060522a
PMID: 16884290 		1