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Amg-458

E3L000729
Internal ID: BDB000729
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000729/BDB000729.sdf
Basic Properties
Compound ID
E3L000729
Internal ID
BDB000729
Molecular formula
C30H29N5O5
Molecular weight
539.592000
Exact mass
539.216869
XLogP
4.7147
TPSA
120.5000
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
GLBZSOQDAOLMGC-UHFFFAOYSA-N
SMILES
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Aliases
BDBM24466 (preferred) Amg-458 (source_name) BDBM24466 (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:BDBM24466 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24466 Open - 10.1021/jm201331s PMID: 22320327
PubChem CID24764449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000729/BDB000729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000729/BDB000729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000729/BDB000729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000729/BDB000729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000729/BDB000729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24466 IC50 1000 nM Moderate DOI: 10.1021/jm201331s
PMID: 22320327 		1