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BDBM50609429

E3L063035
Internal ID: BDB063035
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB063035/BDB063035.sdf
Basic Properties
Compound ID
E3L063035
Internal ID
BDB063035
Molecular formula
C48H44ClFN8O11
Molecular weight
963.376000
Exact mass
962.280210
XLogP
4.4073
TPSA
238.0700
HBA / HBD
15 / 4
Rotatable bonds
19
Heavy atoms / rings
69 / 8
Activity summary
EC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
GYKNPXCQINZRLL-UHFFFAOYSA-N
SMILES
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)NCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM50609429 (preferred) BDBM50609429 (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:BDBM50609429 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609429 Open - 10.7270/Q26T0RWH PMID: 36306471
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)NCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063035/BDB063035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063035/BDB063035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063035/BDB063035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063035/BDB063035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063035/BDB063035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50609429 EC50 28 nM High DOI: 10.7270/Q26T0RWH
PMID: 36306471 		1