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BDBM50394792

E3L055017
Internal ID: BDB055017
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055017/BDB055017.sdf
Basic Properties
Compound ID
E3L055017
Internal ID
BDB055017
Molecular formula
C23H27N9O3S2
Molecular weight
541.663000
Exact mass
541.167828
XLogP
2.2176
TPSA
149.4100
HBA / HBD
9 / 4
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XNVZCKOKNDLDRL-QGZVFWFLSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NS(C)(=O)=O)C4)cc3)nn3cccc23)n[nH]1
Aliases
BDBM50394792 (preferred) 2-[(3R)-3-(methanesulfonamido)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) BDBM50394792 (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:BDBM50394792 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394792 Open - 10.1021/jm201702g PMID: 22380736
PubChem CID57387794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NS(C)(=O)=O)C4)cc3)nn3cccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055017/BDB055017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055017/BDB055017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055017/BDB055017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055017/BDB055017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055017/BDB055017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394792 Kd 12 nM High DOI: 10.1021/jm201702g
PMID: 22380736 		1