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PF-477736

E3L058625
Internal ID: BDB058625
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058625/BDB058625.sdf
Basic Properties
Compound ID
E3L058625
Internal ID
BDB058625
Molecular formula
C22H25N7O2
Molecular weight
419.489000
Exact mass
419.206973
XLogP
2.4918
TPSA
130.1900
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
NDEXUOWTGYUVGA-LJQANCHMSA-N
SMILES
Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
Aliases
BDBM50514649 (preferred) PF-477736 (source_name) BDBM50514649 (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:BDBM50514649 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514649 Open - 10.7270/Q2251PXQ PMID: 18723486
PubChem CID135565545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058625/BDB058625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058625/BDB058625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058625/BDB058625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058625/BDB058625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058625/BDB058625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50514649 IC50 47 nM High DOI: 10.7270/Q2251PXQ
PMID: 18723486 		1