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BDBM50370499

E3L054292
Internal ID: BDB054292
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054292/BDB054292.sdf
Basic Properties
Compound ID
E3L054292
Internal ID
BDB054292
Molecular formula
C33H33ClN6O3
Molecular weight
597.119000
Exact mass
596.230267
XLogP
6.7985
TPSA
115.5500
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
FOANSKGMQAGOIR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCC(O)CC2)c1
Aliases
BDBM50370499 (preferred) 1-[4-[2-[(5-Chloro-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]urea (source_name) BDBM50370499 (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:BDBM50370499 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50370499 Open - 10.1016/j.ejmech.2018.03.064 PMID: 29656197
PubChem CID145959540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCC(O)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054292/BDB054292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054292/BDB054292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054292/BDB054292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054292/BDB054292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054292/BDB054292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50370499 IC50 68 nM High DOI: 10.1016/j.ejmech.2018.03.064
PMID: 29656197 		1