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Aristolactam Aiiia

E3L048247
Internal ID: BDB048247
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048247/BDB048247.sdf
Basic Properties
Compound ID
E3L048247
Internal ID
BDB048247
Molecular formula
C16H11NO4
Molecular weight
281.267000
Exact mass
281.068808
XLogP
2.9785
TPSA
78.7900
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
PFXGXKFPTAJYHV-UHFFFAOYSA-N
SMILES
COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
Aliases
BDBM50197834 (preferred) Aristolactam Aiiia (source_name) BDBM50197834 (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:BDBM50197834 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197834 Open - 10.1016/j.bmcl.2010.01.007 PMID: 20097066
PubChem CID10356352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048247/BDB048247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048247/BDB048247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048247/BDB048247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048247/BDB048247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048247/BDB048247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50197834 IC50 5000 nM Low DOI: 10.1016/j.bmcl.2010.01.007
PMID: 20097066 		1