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BDBM121389

E3L005209
Internal ID: BDB005209
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005209/BDB005209.sdf
Basic Properties
Compound ID
E3L005209
Internal ID
BDB005209
Molecular formula
C28H28N6O3S
Molecular weight
528.638000
Exact mass
528.194360
XLogP
5.8325
TPSA
127.3200
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 3620.00000000 nM
1 activity record(s) imported
InChIKey
ADLPKFFMGIJZIM-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
Aliases
BDBM121389 (preferred) 1-[4-[4-Amino-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea (source_name) BDBM121389 (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:BDBM121389 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM121389 Open - 10.7270/Q21Z4327
PubChem CID46223479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005209/BDB005209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005209/BDB005209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005209/BDB005209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005209/BDB005209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005209/BDB005209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM121389 IC50 3620 nM Low DOI: 10.7270/Q21Z4327 1