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BDBM50361643

E3L054039
Internal ID: BDB054039
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054039/BDB054039.sdf
Basic Properties
Compound ID
E3L054039
Internal ID
BDB054039
Molecular formula
C26H27FN8O2
Molecular weight
502.554000
Exact mass
502.224100
XLogP
3.5285
TPSA
131.9200
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 460.00000000 nM
1 activity record(s) imported
InChIKey
PLZWVXKEQYGKTJ-AUSIDOKSSA-N
SMILES
CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1
Aliases
BDBM50361643 (preferred) 1-[(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone (source_name) BDBM50361643 (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:BDBM50361643 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361643 Open - 10.1021/jm201019k PMID: 22040023
PubChem CID56834891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054039/BDB054039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054039/BDB054039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054039/BDB054039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054039/BDB054039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054039/BDB054039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361643 IC50 460 nM Moderate DOI: 10.1021/jm201019k
PMID: 22040023 		1