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BDBM26320

E3L000907
Internal ID: BDB000907
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000907/BDB000907.sdf
Basic Properties
Compound ID
E3L000907
Internal ID
BDB000907
Molecular formula
C18H16N6OS2
Molecular weight
396.501000
Exact mass
396.082701
XLogP
4.4464
TPSA
91.8300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 52.00000000 nM
2 activity record(s) imported
InChIKey
KLMNDRZFWQDVRL-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
Aliases
BDBM26320 (preferred) 1-Phenyl-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea (source_name) BDBM26320 (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:BDBM26320 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26320 Open - 10.1016/j.bmcl.2009.07.016; 10.1021/jm8012129 PMID: 19646866; 19320489
PubChem CID25138107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000907/BDB000907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000907/BDB000907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000907/BDB000907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000907/BDB000907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000907/BDB000907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26320 IC50 52 nM High DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26320 IC50 52 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1