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Ret-IN-19

E3L060707
Internal ID: BDB060707
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060707/BDB060707.sdf
Basic Properties
Compound ID
E3L060707
Internal ID
BDB060707
Molecular formula
C28H28N6O4S
Molecular weight
544.637000
Exact mass
544.189274
XLogP
5.2387
TPSA
142.8700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 242.00000000 nM
1 activity record(s) imported
InChIKey
ZBZATSVLKXDTMV-UHFFFAOYSA-N
SMILES
CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccc(S(C)(=O)=O)cc5)cc34)cc2)no1
Aliases
BDBM50565637 (preferred) Ret-IN-19 (source_name) BDBM50565637 (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:BDBM50565637 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50565637 Open - 10.1016/j.ejmech.2020.112691 PMID: 32823007
PubChem CID162672262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]c(-c5ccc(S(C)(=O)=O)cc5)cc34)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060707/BDB060707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060707/BDB060707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060707/BDB060707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060707/BDB060707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060707/BDB060707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50565637 IC50 242 nM Moderate DOI: 10.1016/j.ejmech.2020.112691
PMID: 32823007 		1