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BDBM50394798

E3L055023
Internal ID: BDB055023
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055023/BDB055023.sdf
Basic Properties
Compound ID
E3L055023
Internal ID
BDB055023
Molecular formula
C25H30N8O3S
Molecular weight
522.635000
Exact mass
522.216158
XLogP
3.3314
TPSA
121.7000
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
DIZTWKKXOXSRQF-LJQANCHMSA-N
SMILES
COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1
Aliases
BDBM50394798 (preferred) 2-[(3R)-3-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (source_name) BDBM50394798 (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:BDBM50394798 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394798 Open - 10.1021/jm201702g PMID: 22380736
PubChem CID53339555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055023/BDB055023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055023/BDB055023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055023/BDB055023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055023/BDB055023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055023/BDB055023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394798 Kd 12 nM High DOI: 10.1021/jm201702g
PMID: 22380736 		1