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BDBM50466802

E3L057320
Internal ID: BDB057320
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057320/BDB057320.sdf
Basic Properties
Compound ID
E3L057320
Internal ID
BDB057320
Molecular formula
C18H17ClN6OS2
Molecular weight
432.962000
Exact mass
432.059379
XLogP
4.4298
TPSA
90.9700
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
XQNMCONHYXAHKS-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cl)c1)NC1NC=C(CCNc2ncnc3sccc23)S1
Aliases
BDBM50466802 (preferred) 1-(3-Chlorophenyl)-3-[5-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-2,3-dihydro-1,3-thiazol-2-yl]urea (source_name) BDBM50466802 (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:BDBM50466802 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466802 Open - 10.1016/j.ejmech.2017.08.045 PMID: 28918096
PubChem CID145984893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cl)c1)NC1NC=C(CCNc2ncnc3sccc23)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057320/BDB057320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057320/BDB057320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057320/BDB057320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057320/BDB057320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057320/BDB057320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50466802 IC50 9 nM Very high DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1