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BDBM50394783

E3L055008
Internal ID: BDB055008
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055008/BDB055008.sdf
Basic Properties
Compound ID
E3L055008
Internal ID
BDB055008
Molecular formula
C27H31N9O3S
Molecular weight
561.672000
Exact mass
561.227057
XLogP
2.7748
TPSA
132.7800
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
VAOPKWIEANDPSM-LJQANCHMSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
Aliases
BDBM50394783 (preferred) N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (source_name) BDBM50394783 (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:BDBM50394783 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394783 Open - 10.1021/jm201702g PMID: 22380736
PubChem CID57384258 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)N5CCOCC5)C4)cc3)nn3cccc23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055008/BDB055008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055008/BDB055008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055008/BDB055008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055008/BDB055008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055008/BDB055008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394783 Kd 4 nM Very high DOI: 10.1021/jm201702g
PMID: 22380736 		1