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breitfussin B

E3L058358
Internal ID: BDB058358
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058358/BDB058358.sdf
Basic Properties
Compound ID
E3L058358
Internal ID
BDB058358
Molecular formula
C16H11Br2N3O2
Molecular weight
437.091000
Exact mass
434.921801
XLogP
5.3516
TPSA
66.8400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KKRMILJOOIDRQT-UHFFFAOYSA-N
SMILES
COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc(Br)[nH]4)o3)c12
Aliases
BDBM50509368 (preferred) breitfussin B (source_name) BDBM50509368 (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:BDBM50509368 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509368 Open - 10.1021/acs.jmedchem.9b01006 PMID: 31647655
PubChem CID102581295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc(Br)[nH]4)o3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058358/BDB058358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058358/BDB058358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058358/BDB058358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058358/BDB058358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058358/BDB058358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50509368 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01006
PMID: 31647655 		1