< Back to small molecule database

BDBM50428738

E3L055784
Internal ID: BDB055784
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055784/BDB055784.sdf
Basic Properties
Compound ID
E3L055784
Internal ID
BDB055784
Molecular formula
C51H44Br6N6O12
Molecular weight
1412.367000
Exact mass
1405.811743
XLogP
11.3581
TPSA
285.9700
HBA / HBD
15 / 8
Rotatable bonds
24
Heavy atoms / rings
75 / 6
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
HJVFTUSVRMGBLM-UHFFFAOYSA-N
SMILES
O=NC(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)C(Cc3cc(Br)c(O)c(-c4cc(CC(N=O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)N=O)cc2Br)c1)C(=O)NCCc1ccc(O)c(Br)c1
Aliases
BDBM50428738 (preferred) BDBM50428738 (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:BDBM50428738 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428738 Open - 10.1021/np300764u PMID: 23249297
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference O=NC(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)C(Cc3cc(Br)c(O)c(-c4cc(CC(N=O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)N=O)cc2Br)c1)C(=O)NCCc1ccc(O)c(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055784/BDB055784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055784/BDB055784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055784/BDB055784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055784/BDB055784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055784/BDB055784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50428738 IC50 2600 nM Low DOI: 10.1021/np300764u
PMID: 23249297 		1