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BDBM50361642

E3L054038
Internal ID: BDB054038
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054038/BDB054038.sdf
Basic Properties
Compound ID
E3L054038
Internal ID
BDB054038
Molecular formula
C25H25FN8O2
Molecular weight
488.527000
Exact mass
488.208450
XLogP
3.1384
TPSA
131.9200
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
TZOLUHQWLXJGBH-XMSQKQJNSA-N
SMILES
CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
Aliases
BDBM50361642 (preferred) (2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-(4-fluorophenyl)pyrrolidine-1-carbaldehyde (source_name) BDBM50361642 (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:BDBM50361642 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361642 Open - 10.1021/jm201019k PMID: 22040023
PubChem CID56834890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054038/BDB054038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054038/BDB054038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054038/BDB054038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054038/BDB054038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054038/BDB054038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361642 IC50 140 nM Moderate DOI: 10.1021/jm201019k
PMID: 22040023 		1