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BDBM50324250

E3L052628
Internal ID: BDB052628
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052628/BDB052628.sdf
Basic Properties
Compound ID
E3L052628
Internal ID
BDB052628
Molecular formula
C19H17FN2O4
Molecular weight
356.353000
Exact mass
356.117235
XLogP
3.1747
TPSA
99.2600
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 362.00000000 nM
1 activity record(s) imported
InChIKey
DPEBDBCXOSMPLP-UHFFFAOYSA-N
SMILES
CC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1CCC(=O)O
Aliases
BDBM50324250 (preferred) 3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (source_name) BDBM50324250 (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:BDBM50324250 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324250 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68792639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052628/BDB052628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052628/BDB052628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052628/BDB052628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052628/BDB052628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052628/BDB052628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324250 IC50 362 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1