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US9907800, Example A98

E3L016711
Internal ID: BDB016711
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016711/BDB016711.sdf
Basic Properties
Compound ID
E3L016711
Internal ID
BDB016711
Molecular formula
C30H31N5O2
Molecular weight
493.611000
Exact mass
493.247775
XLogP
4.7578
TPSA
73.4900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 > 500.00000000 nM
2 activity record(s) imported
InChIKey
DTPIGHJZEZDEAO-QCDSWUKFSA-N
SMILES
CCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1
Aliases
BDBM375381 (preferred) US9907800, Example A98 (source_name) BDBM375381 (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:BDBM375381 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375381 Open - 10.7270/Q2K939WH; 10.1016/j.bmcl.2016.08.063 PMID: 27592744
PubChem CID58486223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016711/BDB016711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016711/BDB016711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016711/BDB016711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016711/BDB016711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016711/BDB016711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375381 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375381 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2016.08.063
PMID: 27592744 		1