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R-1530

E3L055657
Internal ID: BDB055657
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055657/BDB055657.sdf
Basic Properties
Compound ID
E3L055657
Internal ID
BDB055657
Molecular formula
C18H14ClFN4O
Molecular weight
356.788000
Exact mass
356.084017
XLogP
4.7453
TPSA
62.3000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 58.00000000 nM
2 activity record(s) imported
InChIKey
UOVCGJXDGOGOCZ-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(C)n[nH]c1N2
Aliases
BDBM50426474 (preferred) R-1530 (source_name) BDBM50426474 (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:BDBM50426474 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426474 Open - 10.1021/ml300351e; 10.7270/Q2VX0MHV PMID: 24900658; 35576702
PubChem CID135398512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(C)n[nH]c1N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055657/BDB055657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055657/BDB055657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055657/BDB055657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055657/BDB055657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055657/BDB055657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50426474 IC50 58 nM High DOI: 10.1021/ml300351e
PMID: 24900658 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50426474 IC50 58 nM High DOI: 10.7270/Q2VX0MHV
PMID: 35576702 		1