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Urmc-099

E3L056331
Internal ID: BDB056331
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056331/BDB056331.sdf
Basic Properties
Compound ID
E3L056331
Internal ID
BDB056331
Molecular formula
C27H27N5
Molecular weight
421.548000
Exact mass
421.226646
XLogP
5.1256
TPSA
50.9500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
QKKIWEILHCXECO-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
Aliases
BDBM50441567 (preferred) Urmc-099 (source_name) BDBM50441567 (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:BDBM50441567 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441567 Open - 10.1021/jm401094t PMID: 24044867
PubChem CID54764565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056331/BDB056331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056331/BDB056331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056331/BDB056331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056331/BDB056331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056331/BDB056331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50441567 IC50 108 nM Moderate DOI: 10.1021/jm401094t
PMID: 24044867 		1