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Agerafenib

E3L054640
Internal ID: BDB054640
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054640/BDB054640.sdf
Basic Properties
Compound ID
E3L054640
Internal ID
BDB054640
Molecular formula
C24H22F3N5O5
Molecular weight
517.464000
Exact mass
517.157303
XLogP
5.9112
TPSA
120.6300
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DKNUPRMJNUQNHR-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
Aliases
BDBM50382959 (preferred) Agerafenib (source_name) BDBM50382959 (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:BDBM50382959 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382959 Open - 10.1021/jm2009925 PMID: 22168626
PubChem CID56846693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054640/BDB054640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054640/BDB054640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054640/BDB054640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054640/BDB054640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054640/BDB054640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382959 Kd >10000 nM Low DOI: 10.1021/jm2009925
PMID: 22168626 		1