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BDBM50592745

E3L062030
Internal ID: BDB062030
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062030/BDB062030.sdf
Basic Properties
Compound ID
E3L062030
Internal ID
BDB062030
Molecular formula
C32H42BrN6O5P
Molecular weight
701.603000
Exact mass
700.213767
XLogP
5.6095
TPSA
110.3100
HBA / HBD
11 / 2
Rotatable bonds
10
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 455.00000000 nM
1 activity record(s) imported
InChIKey
LVLFSSZNAIKYCD-UHFFFAOYSA-N
SMILES
COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
Aliases
BDBM50592745 (preferred) BDBM50592745 (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:BDBM50592745 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592745 Open - 10.7270/Q2J96BC1 PMID: 35810715
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062030/BDB062030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062030/BDB062030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062030/BDB062030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062030/BDB062030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062030/BDB062030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50592745 IC50 455 nM Moderate DOI: 10.7270/Q2J96BC1
PMID: 35810715 		1