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BDBM50394779

E3L055004
Internal ID: BDB055004
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055004/BDB055004.sdf
Basic Properties
Compound ID
E3L055004
Internal ID
BDB055004
Molecular formula
C28H33N9O2S
Molecular weight
559.700000
Exact mass
559.247792
XLogP
3.9748
TPSA
132.3400
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
MXHHONGZVDTFNW-LJQANCHMSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
Aliases
BDBM50394779 (preferred) (3R)-N-cyclopentyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide (source_name) BDBM50394779 (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:BDBM50394779 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394779 Open - 10.1021/jm201702g PMID: 22380736
PubChem CID57384510 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](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055004/BDB055004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055004/BDB055004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055004/BDB055004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055004/BDB055004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055004/BDB055004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394779 IC50 2 nM Very high DOI: 10.1021/jm201702g
PMID: 22380736 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394779 Kd 9.3 nM Very high DOI: 10.1021/jm201702g
PMID: 22380736 		1