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BDBM25688

E3L000801
Internal ID: BDB000801
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000801/BDB000801.sdf
Basic Properties
Compound ID
E3L000801
Internal ID
BDB000801
Molecular formula
C16H19BrN4O2S
Molecular weight
411.325000
Exact mass
410.041209
XLogP
2.7112
TPSA
66.4900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
TUORUMAUQXCXFZ-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCOCC1)c1ccc(Nc2ncc(Br)s2)cc1
Aliases
BDBM25688 (preferred) 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-[2-(morpholin-4-yl)ethyl]benzamide (source_name) BDBM25688 (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:BDBM25688 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25688 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)c1ccc(Nc2ncc(Br)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000801/BDB000801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000801/BDB000801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000801/BDB000801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000801/BDB000801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000801/BDB000801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25688 IC50 2300 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1