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BDBM50428737

E3L055783
Internal ID: BDB055783
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055783/BDB055783.sdf
Basic Properties
Compound ID
E3L055783
Internal ID
BDB055783
Molecular formula
C34H30Br4N4O8
Molecular weight
942.250000
Exact mass
937.879712
XLogP
7.2988
TPSA
197.9800
HBA / HBD
10 / 6
Rotatable bonds
15
Heavy atoms / rings
50 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
KSBCGWKXTJXPLL-UHFFFAOYSA-N
SMILES
O=NC(Cc1cc(Br)c(O)c(-c2cc(CC(N=O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)C(=O)NCCc1ccc(O)c(Br)c1
Aliases
BDBM50428737 (preferred) BDBM50428737 (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:BDBM50428737 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428737 Open - 10.1021/np300764u PMID: 23249297
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=NC(Cc1cc(Br)c(O)c(-c2cc(CC(N=O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)C(=O)NCCc1ccc(O)c(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055783/BDB055783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055783/BDB055783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055783/BDB055783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055783/BDB055783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055783/BDB055783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50428737 IC50 100 nM High DOI: 10.1021/np300764u
PMID: 23249297 		1