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Tak-901

E3L008500
Internal ID: BDB008500
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008500/BDB008500.sdf
Basic Properties
Compound ID
E3L008500
Internal ID
BDB008500
Molecular formula
C28H32N4O3S
Molecular weight
504.656000
Exact mass
504.219512
XLogP
4.6175
TPSA
95.1600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
WKDACQVEJIVHMZ-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
Aliases
BDBM209861 (preferred) Tak-901 (source_name) BDBM209861 (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:BDBM209861 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209861 Open - 10.1016/j.ejmech.2017.08.045 PMID: 28918096
PubChem CID16124208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008500/BDB008500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008500/BDB008500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008500/BDB008500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008500/BDB008500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008500/BDB008500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209861 IC50 21 nM High DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1