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BDBM50096120

E3L045639
Internal ID: BDB045639
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045639/BDB045639.sdf
Basic Properties
Compound ID
E3L045639
Internal ID
BDB045639
Molecular formula
C24H27N9O2S
Molecular weight
505.608000
Exact mass
505.200842
XLogP
4.3839
TPSA
147.1200
HBA / HBD
10 / 4
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
DUHSHOMFAWSMPC-UHFFFAOYSA-N
SMILES
CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N)C5)nc(C)n4)s3)cc2)no1
Aliases
BDBM50096120 (preferred) 1-[4-[2-[[6-(3-Aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (source_name) BDBM50096120 (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:BDBM50096120 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096120 Open - 10.1016/j.ejmech.2015.05.008 PMID: 26081023
PubChem CID60199005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N)C5)nc(C)n4)s3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045639/BDB045639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045639/BDB045639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045639/BDB045639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045639/BDB045639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045639/BDB045639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096120 IC50 38 nM High DOI: 10.1016/j.ejmech.2015.05.008
PMID: 26081023 		1