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BDBM50394791

E3L055016
Internal ID: BDB055016
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055016/BDB055016.sdf
Basic Properties
Compound ID
E3L055016
Internal ID
BDB055016
Molecular formula
C27H32N8O2S
Molecular weight
532.674000
Exact mass
532.236893
XLogP
4.5312
TPSA
120.3100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
VYCUQEPITATEOI-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
Aliases
BDBM50394791 (preferred) 2-[3-(2,2-dimethylpropanoyl)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) BDBM50394791 (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:BDBM50394791 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394791 Open - 10.1021/jm201702g PMID: 22380736
PubChem CID57388019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055016/BDB055016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055016/BDB055016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055016/BDB055016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055016/BDB055016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055016/BDB055016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394791 Kd 17 nM High DOI: 10.1021/jm201702g
PMID: 22380736 		1